# compounds

definition_checksum: 029e553722293ef1b7169b9f9d817c6e
format: sdf
definition:
  Mrv0541 02231217042D          

 48 49  0  0  1  0            999 V2000
    2.6984    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    3.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    3.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    4.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    2.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9920    1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895    2.7521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3309    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    3.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    5.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0415    5.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174    6.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    7.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457    6.5550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4699    5.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961    5.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639    5.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2203    4.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9857    4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5680    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7848    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9981    2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    4.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182    4.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    7.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9674    7.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    7.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    5.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    6.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    5.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  2  0  0  0  0
 27 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 22 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03632

> <SMILES>
CNC(=O)NC(=N)NCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17-,18-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=UHBHXSDKGLPPGO-YHUYVZNPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
66.58600341417295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
675.297638577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41N9O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,8R,11R,15R)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-5.1354182693376265

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
675.6901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8257909479886494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1531533433128307

> <JCHEM_PKA_STRONGEST_BASIC>
7.431929124009731

> <JCHEM_POLAR_SURFACE_AREA>
288.32

> <JCHEM_REFRACTIVITY>
174.51649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argifin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argifin

$$$$


definition_checksum: d57d13cc561341e3204df97b7d1c6619
format: sdf
definition:
  Mrv0541 02231217042D          

 34 33  0  0  1  0            999 V2000
   15.3730   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   -8.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.6624   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059   -9.2881    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   31.3934  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637   -9.2881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   35.3782   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0762  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2512   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03633

> <SMILES>
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1

> <INCHI_KEY>
InChIKey=XKBJVQHMEXMFDZ-AREMUKBSSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.30768301435994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
510.392350073

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C26H57NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(octadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.462675402861589

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MASS>
510.7076

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.680359309358309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553441415966123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3931778346128443

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
152.84279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(octadecyloxy)propoxy(2-(trimethylaminio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lpc-Ether

$$$$


definition_checksum: 0fce519722a0e3bd36b52bc76aa8703a
format: sdf
definition:
  Mrv0541 02231217042D          

 46 48  0  0  1  0            999 V2000
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
 17 22  2  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
  5 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03634

> <SMILES>
OC[C@@H]1O[C@H](OCCCNC(=O)C2=CC(=CC(CN=[N+]=[N-])=C2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22-,23-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=GKRIMQPDERYOML-WUSUXDPJSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
67.68854302735454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
659.265001045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41N5O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.627082637666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
659.6395

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.910008202307814

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910008184750808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772965438854

> <JCHEM_POLAR_SURFACE_AREA>
286.38999999999993

> <JCHEM_REFRACTIVITY>
154.25860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene

$$$$


definition_checksum: 4dd80e5ac539d9741b073d09c876399c
format: sdf
definition:
  Mrv0541 02231217042D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03635

> <SMILES>
CCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)

> <INCHI_KEY>
InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.418094487638884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
110.003764748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-0.45137639666666673

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MASS>
110.132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.298336769576049

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
21.403900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethanesulfonic Acid

$$$$


definition_checksum: 23f74f9ecf979d65d4f02f6e9cc50eec
format: sdf
definition:
  Mrv0541 02231217042D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03636

> <SMILES>
NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)

> <INCHI_KEY>
InChIKey=BEBCJVAWIBVWNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.050106440792112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
74.048012824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetamide

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-1.9544181706666666

> <ALOGPS_LOGS>
0.87

> <JCHEM_MASS>
74.0818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.37495243003757

> <JCHEM_PKA_STRONGEST_BASIC>
8.146580158833691

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
17.8256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycinamid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycinamid

$$$$


definition_checksum: 31d6ebf75944701b45c65eb5c33ba06f
format: sdf
definition:
  Mrv0541 02231217042D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03637

> <SMILES>
NC(=[NH2+])NCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1

> <INCHI_KEY>
InChIKey=JDXXTKLHHZMVIO-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.927239447820975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
118.098037021

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{amino[(3-hydroxypropyl)amino]methylidene}azanium

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.5893718889999997

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
118.1576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.933215841759797

> <JCHEM_PKA_STRONGEST_BASIC>
12.598814025711352

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
42.591100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanidine-3-propanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanidine-3-Propanol

$$$$


definition_checksum: e63022ffdf4d348090785b8e97e0f3e2
format: sdf
definition:
  Mrv0541 02231217042D          

 40 44  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -3.0048    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1338   -3.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -3.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5934   -3.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5072   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0616   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -4.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9034   -5.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -6.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -7.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -6.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -5.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -4.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03638

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3N3C=CC(N)=NC3=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=QZDUXDLOEVJGDG-BWDUBGIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48435438609057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
588.132954816

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N8O12P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-4.938064164229694

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
588.422

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.15513621904823

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.012155230916403

> <JCHEM_PKA_STRONGEST_BASIC>
1.3665047131939687

> <JCHEM_POLAR_SURFACE_AREA>
299.12999999999994

> <JCHEM_REFRACTIVITY>
126.25979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidyl-2'-5'-Phospho-Guanosine

$$$$


name: GC7
definition_checksum: 9bf0c90a17183d5bd0b21d75d6d74961
format: sdf
definition:
GC7
  Mrv0541 02231217052D          

 12 11  0  0  0  0            999 V2000
   -3.6934    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03639

> <SMILES>
NCCCCCCCNC(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2

> <INCHI_KEY>
InChIKey=SKGAVCHIFDRDTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.13198685939418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
174.184446724

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H22N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-aminoheptyl)(diaminomethyl)amine

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
0.04004167166666675

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
174.2871

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205645006317534

> <JCHEM_POLAR_SURFACE_AREA>
90.08999999999999

> <JCHEM_REFRACTIVITY>
52.09469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-aminoheptyl)(diaminomethyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Guanidinium-7-Aminoheptane

$$$$


definition_checksum: f4cab6328f9838fc4e735a6dbd5cd33f
format: sdf
definition:
  Mrv0541 02231217052D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03640

> <SMILES>
N[C@@H]([C@@H](O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1

> <INCHI_KEY>
InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.17326033410216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
149.032422339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.423453042360231

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
149.1021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3647455021377697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.570691986541146

> <JCHEM_PKA_STRONGEST_BASIC>
9.076730403683923

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
27.870900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxy aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Hydroxyaspartic Acid

$$$$


definition_checksum: ef263a50c1aa631c7b0a2b1885b70b30
format: sdf
definition:
  Mrv0541 02231217052D          

 24 25  0  0  1  0            999 V2000
    1.4243   -4.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -4.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -3.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1437   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03641

> <SMILES>
O[C@@H]1C[C@@H](O[C@H]1CO[P@@](O)(=O)NP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=COFNIXBQVWFHTR-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.62273496946859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
387.023266739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N3O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.789129192999999

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
387.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3961571117753255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0643789784300646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403219443933624

> <JCHEM_POLAR_SURFACE_AREA>
194.96

> <JCHEM_REFRACTIVITY>
74.75049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}aminophosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-deoxyuridine 5'-alpha,beta-imido-diphosphate

$$$$


definition_checksum: 3f3d9d4c091cb7c2ea50826e07e70ca6
format: sdf
definition:
  Mrv0541 02231217052D          

 37 40  0  0  1  0            999 V2000
    1.4534   -4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0244   -1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -1.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8207   -0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -1.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -0.9996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148   -0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5865   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638   -1.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03642

> <SMILES>
CC(C)C[C@@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=VBPPNJCVXGAZDD-WOJBJXKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.38432479573602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
526.188605402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H30N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3743832873333335

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
526.605

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67828268584946

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.028945645484185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0367444749170915

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
136.25149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide

$$$$


name: CR4
definition_checksum: 4566abffecabe49b56c70e84b38a0a87
format: sdf
definition:
CR4
  Mrv0541 02231217052D          

 19 21  0  0  0  0            999 V2000
    1.9592    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.5246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.3035    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   9   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03643

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=URJKRCBBKTXOHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.242919593819273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
252.101111026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}benzen-1-olate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.47954509285843

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
252.2713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.667830925492497

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.117756997072552

> <JCHEM_PKA_STRONGEST_BASIC>
10.620988050855201

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
105.0738

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_1144

$$$$


definition_checksum: de390c8c8a34f700a09586ae935c4b11
format: sdf
definition:
  Mrv0541 02231217052D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03644

> <SMILES>
NC1=C(O)C=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.183540456911254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.148337448333333

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
153.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.367676493177447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9368311681755785

> <JCHEM_PKA_STRONGEST_BASIC>
4.81889092275183

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyanthranilic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxyanthranilic Acid

> <SYNONYMS>
2-Amino-3-hydroxy-benzoic acid; 2-Amino-3-Hydroxybenzoic Acid; 3-Hydroxy-anthranilsaeure; 3-Oxyanthranilic acid

$$$$


definition_checksum: 76cbf18fd3c84174a598a51b04690545
format: sdf
definition:
  Mrv0541 02231217052D          

  9  8  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03645

> <SMILES>
ONC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=LDKRAXXVBWHMRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.003661547041569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
154.998358819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(hydroxycarbamoyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-2.521418272333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
155.0465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.084902869718666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6579703891763677

> <JCHEM_PKA_STRONGEST_BASIC>
-5.52588443954262

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
27.220799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(hydroxycarbamoyl)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonoacetohydroxamic Acid

$$$$


definition_checksum: b14300a850ed72abda97b6104e84307e
format: sdf
definition:
  Mrv0541 02231217052D          

 46 45  0  0  1  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9434   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.8052   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03646

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38+,39-,40-,41+,42+,43-/m0/s1

> <INCHI_KEY>
InChIKey=ISDBCJSGCHUHFI-FOLKXJRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
88.7770592165846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
652.673346682

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H88O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
15.060837744666664

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MASS>
653.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.603089442794545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972408677721667

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
204.57850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycerol

$$$$


name: IPC
definition_checksum: 194cc1f2ac4f18f16c3e671d02c9eff6
format: sdf
definition:
IPC
  Mrv0541 02231217052D          

 27 29  0  0  0  0            999 V2000
    0.2903    0.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    4.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -1.7931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03647

> <SMILES>
CC(C)N(C(=O)C1=CC=C(C)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

> <INCHI_KEY>
InChIKey=LRHXIDOGMBZJFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.69775345339327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.124214233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)(4-methylbenzene)amido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.430396788666668

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
379.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5584681270217424

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8810116563998367

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
107.98240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[N-isopropyl(4-methylbenzene)amido]-5-phenylthiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

$$$$


definition_checksum: 45b474c2a0b38a469f0ee9049b5804c2
format: sdf
definition:
  Mrv0541 02231217052D          

 50 51  0  0  1  0            999 V2000
   11.7355  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654  -11.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055  -10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355   -9.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756   -9.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0055   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954   -8.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152   -7.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -6.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3852   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152   -5.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -6.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -5.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -5.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4148   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -4.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6258   -8.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3557  -10.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1659  -10.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7060   -9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9760   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460   -6.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8958  -11.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460  -11.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3262  -12.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0562  -13.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460  -13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9760  -12.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  5 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03648

> <SMILES>
CCCC[C@@H](CNNC[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30+,33+,34-

> <INCHI_KEY>
InChIKey=YFMXWONORHSZEM-JDYLGNGMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
80.95039603555381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
694.489402512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H62N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
4.1287028459999995

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
694.9501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.913781235100448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.43809656811738

> <JCHEM_PKA_STRONGEST_BASIC>
10.50222682317366

> <JCHEM_POLAR_SURFACE_AREA>
192.5

> <JCHEM_REFRACTIVITY>
223.3199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide

$$$$


definition_checksum: c767923e42270cc8612407f22e956f96
format: sdf
definition:
  Mrv0541 02231217052D          

 17 17  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03649

> <SMILES>
OP(O)(=O)C(NC1=CC=C(Cl)C=N1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
InChIKey=BNMYZGAZFGNKTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88616441108381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
301.962436761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9ClN2O6P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5-chloropyridin-2-yl)amino](phosphono)methyl}phosphonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.017853576094963

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
302.546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6288196101285735

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8694919398558567

> <JCHEM_PKA_STRONGEST_BASIC>
4.488584181947321

> <JCHEM_POLAR_SURFACE_AREA>
139.98000000000002

> <JCHEM_REFRACTIVITY>
60.674800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5-chloropyridin-2-yl)amino](phosphono)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate

$$$$


name: LI7
definition_checksum: c5d7c251c0defac3a56c2711b585a369
format: sdf
definition:
LI7
  Mrv0541 02231217052D          

 18 20  0  0  0  0            999 V2000
    1.8004    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03650

> <SMILES>
OC1=CC=C(C=C1)\N=C1/C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)

> <INCHI_KEY>
InChIKey=ZJASRZFZRYISET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78428936728753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
238.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.809736807666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
238.2414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.074253226437035

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.642506168487728

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4473573121350519

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
71.20150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-[(4-hydroxyphenyl)imino]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One

$$$$


definition_checksum: 844e6cf3c71dfde2ef1462ef4e6cbeba
format: sdf
definition:
  Mrv0541 02231217052D          

 16 16  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  6   8   1   9  -1  11   1  12  -1  14   1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03651

> <SMILES>
OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H

> <INCHI_KEY>
InChIKey=OXNIZHLAWKMVMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.808382753778034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.997099465

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trinitrophenol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4896330623333336

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
229.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.695534730037277

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3459297745783774

> <JCHEM_PKA_STRONGEST_BASIC>
-8.52920118671112

> <JCHEM_POLAR_SURFACE_AREA>
157.69

> <JCHEM_REFRACTIVITY>
50.013

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trinitrophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4,6-Trinitrophenol

$$$$


definition_checksum: acfc0928ef3cb2d5df8cd74df247b769
format: sdf
definition:
  Mrv0541 02231217052D          

 13 13  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03652

> <SMILES>
O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1

> <INCHI_KEY>
InChIKey=AEMOLEFTQBMNLQ-DTEWXJGMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.3695349453175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
194.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
194.1394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-galacturonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Glucuronic Acid

$$$$


definition_checksum: ebcb528d6b572726b4384a76cb4293ef
format: sdf
definition:
  Mrv0541 02231217052D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03653

> <SMILES>
CCN(C)CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=UMZINNCUCWRLDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49349221096444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.137496532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.6821498326666667

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
180.2501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.781116919315088

> <JCHEM_POLAR_SURFACE_AREA>
55.040000000000006

> <JCHEM_REFRACTIVITY>
55.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine

$$$$


name: PR3
definition_checksum: 25bd36616c62f6d0ef43acf3a98bb432
format: sdf
definition:
PR3
  Mrv0541 02231217052D          

 11 10  0  0  0  0            999 V2000
   -1.9120    0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.0529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6266   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -0.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    0.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03654

> <SMILES>
[H][C@](N)(CSSCCC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=JOUZYBMKOXDVCY-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.471229376921876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.043855423

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NOS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(propyldisulfanyl)propanal

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6835756153333332

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
179.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.994600294840978

> <JCHEM_PKA_STRONGEST_BASIC>
7.579507093034262

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
49.328900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(propyldisulfanyl)propanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S-Propylthiocysteine

$$$$


definition_checksum: 0c75ca3f66e05fc822911d2e6bdfba46
format: sdf
definition:
  Mrv0541 02231217052D          

 23 23  0  0  1  0            999 V2000
   -2.6776   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803   -2.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1333   -4.3377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9179   -4.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -5.1224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9467   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.3377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9862   -4.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -4.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -5.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -5.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -6.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -5.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11  6  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03655

> <SMILES>
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@@H](O)[C@@H](C[C@H]1NC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=XRQDFNLINLXZLB-VEGXAWMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.954897140395005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
328.211055404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R)-4-carbamimidamido-3-[(1R)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-2.1214879463907583

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
328.4072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.58599317292229

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.183866746270007

> <JCHEM_PKA_STRONGEST_BASIC>
12.46337485710174

> <JCHEM_POLAR_SURFACE_AREA>
148.52999999999997

> <JCHEM_REFRACTIVITY>
94.46039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R)-4-carbamimidamido-3-[(1R)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bcx-1812

$$$$


definition_checksum: 87717368f7e39968601599e285ff06a2
format: sdf
definition:
  Mrv0541 02231217052D          

 27 28  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03656

> <SMILES>
COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h10-11H,5-8H2,1-4H3,(H,19,22)/t10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=YMXOXAPKZDWXLY-QWRGUYRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79413851867342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
401.136904183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N5O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S)-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.3239615863333323

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
401.438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2361954864081857

> <JCHEM_PKA_STRONGEST_BASIC>
-1.026037201734085

> <JCHEM_POLAR_SURFACE_AREA>
140.68

> <JCHEM_REFRACTIVITY>
95.44050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S)-2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]aminosulfonyl}cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tribenuron Methyl

$$$$


definition_checksum: 5a6cd702807974667ea30cdd20eb1c4a
format: sdf
definition:
  Mrv0541 02231217052D          

 16 16  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03657

> <SMILES>
COC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=IZZJOGWXTFEDLL-ZYNSJIGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.94907488167739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
237.084851839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-2.601283275666667

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
237.2072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.75260108348441

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.224796805331357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980250266596621

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
48.64829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose

$$$$


definition_checksum: 5830962c8d34ab011a70aa7ff4fe1e20
format: sdf
definition:
  Mrv0541 02231217052D          

 25 26  0  0  1  0            999 V2000
    2.8539   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -4.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -3.4201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0100   -2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -3.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9352   -3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -4.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -3.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  1  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03658

> <SMILES>
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)C1=CC=C(O)C=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12-,14-/m0/s1

> <INCHI_KEY>
InChIKey=SMLJDSWXGVMNTH-MNXVOIDGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.595377493332066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
367.120191487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-[(1S)-1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.461095369688324

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
367.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.482331029109753

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8631302213180083

> <JCHEM_PKA_STRONGEST_BASIC>
7.556195093209337

> <JCHEM_POLAR_SURFACE_AREA>
141.75

> <JCHEM_REFRACTIVITY>
91.6568

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-[(1S)-1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

$$$$


definition_checksum: 06970b67d133f85289c52702d2d251e1
format: sdf
definition:
  Mrv0541 02231217052D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03659

> <SMILES>
CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3

> <INCHI_KEY>
InChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.662872628275652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
73.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-1-amine

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.6984401493333334

> <ALOGPS_LOGS>
0.04

> <JCHEM_MASS>
73.1368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205799730941068

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.7924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butylamine

> <SYNONYMS>
1-aminobutane; 1-butanamine; n-butylamine

$$$$


name: PHI
definition_checksum: 38068e40806c21c5cf8a847055526064
format: sdf
definition:
PHI
  Mrv0541 02231217052D          

 14 14  0  0  0  0            999 V2000
   -0.0677    1.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6467   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.6968    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03660

> <SMILES>
[H][C@](N)(CC1=CC=C(I)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=PZNQZSRPDOEBMS-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.870387041648616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.975621989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10INO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-iodophenyl)propanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.2560571883214765

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
291.0857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2738991793905416

> <JCHEM_PKA_STRONGEST_BASIC>
9.441328738532649

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
58.47880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodo-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iodo-Phenylalanine

$$$$


definition_checksum: 3b2a34f2d7fd4049322103ea8de23c50
format: sdf
definition:
  Mrv0541 02231217052D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03661

> <SMILES>
N[C@@H](CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.484439770119906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.004493029

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.957299196822919

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MASS>
169.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2422625178335887

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7161956659222701

> <JCHEM_PKA_STRONGEST_BASIC>
8.793320902393107

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
30.435000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteinesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cysteinesulfonic Acid

$$$$


definition_checksum: b2a6416443aebfac466c2768595fcb2d
format: sdf
definition:
  Mrv0541 02231217052D          

 23 23  0  0  1  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03662

> <SMILES>
CCC[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=YYAMSLLSQINIQO-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.02541891459212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
348.108637548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-3.1786632553554006

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
348.2888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9772146960188062

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.142553127650931

> <JCHEM_PKA_STRONGEST_BASIC>
10.075546088786787

> <JCHEM_POLAR_SURFACE_AREA>
149.20999999999998

> <JCHEM_REFRACTIVITY>
81.1138

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vitamin B6 Complexed with 2-Amino-Pentanoic Acid

$$$$


name: MBP
definition_checksum: e0b5ad7f8083a3e89dd8d8e7db557a29
format: sdf
definition:
MBP
  Mrv0541 02231217062D          

 17 18  0  0  0  0            999 V2000
    1.7320    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03663

> <SMILES>
CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=BEXUQVHWMLPYKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.530473126068948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
235.106924685

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.9987754819999999

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
235.2425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.78844219002085

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185938119315004

> <JCHEM_PKA_STRONGEST_BASIC>
3.0844236093494826

> <JCHEM_POLAR_SURFACE_AREA>
106.78

> <JCHEM_REFRACTIVITY>
63.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

$$$$


definition_checksum: 974dc521ad4a4b9bf7c74caddda32876
format: sdf
definition:
  Mrv0541 02231217062D          

 55 59  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.0879    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.3418    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.9458    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2554    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3949    2.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7305    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5879    2.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9748    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9634    4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7839    4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2688    3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0893    3.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9333    2.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7772    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 39 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03664

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=CPTLFMDLEWCNMJ-YZCDDZTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
68.06811321314461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
892.987377419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N7O24P5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-9.688950014004725

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
893.3269

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1832417588199764

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.41808166847527195

> <JCHEM_PKA_STRONGEST_BASIC>
5.000025928832423

> <JCHEM_POLAR_SURFACE_AREA>
460.2900000000001

> <JCHEM_REFRACTIVITY>
166.34670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate

$$$$


definition_checksum: 36e91759ecfbc37f58f106f3c934929e
format: sdf
definition:
  Mrv0541 02231217062D          

 23 24  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.1542    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
  5 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03666

> <SMILES>
CC1=CN([C@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=OIFWQOKDSPDILA-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.282496377537413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
347.063084339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.4222751896666661

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
347.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.654612201846629

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2587413543611152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188444791693674

> <JCHEM_POLAR_SURFACE_AREA>
154.83

> <JCHEM_REFRACTIVITY>
72.5774

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Azido-3'-Deoxythymidine-5'-Monophosphate

$$$$


name: SCL
definition_checksum: 21b64d35f2f8e8f38932d7a79ccfee99
format: sdf
definition:
SCL
  Mrv0541 02231217062D          

 14 14  0  0  0  0            999 V2000
   -0.7229    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03667

> <SMILES>
CC(=O)ONC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)

> <INCHI_KEY>
InChIKey=PCFWLDHLJWUGSU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.412347802185693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
195.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxyphenyl)formamido acetate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.3100320239999996

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
195.1721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.974843091312358

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.008337178656399

> <JCHEM_PKA_STRONGEST_BASIC>
-6.249440103085697

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
48.0334

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyphenyl)formamido acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetic Acid Salicyloyl-Amino-Ester

$$$$


definition_checksum: a1e2843171c8d5f9fed2af6fc6094af1
format: sdf
definition:
  Mrv0541 02231217062D          

 22 23  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03668

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=AODYJUNLDJOADV-YHSFNTFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.25534535630594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
340.030781158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.954560263

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
340.1807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7895871683482776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2243131104587066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6646197067686197

> <JCHEM_POLAR_SURFACE_AREA>
182.93

> <JCHEM_REFRACTIVITY>
63.44400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid

$$$$


definition_checksum: 79fdbf092dc73fe46f630011cae953a7
format: sdf
definition:
  Mrv0541 02231217062D          

 10 10  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03669

> <SMILES>
OCCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2

> <INCHI_KEY>
InChIKey=MWUVGXCUHWKQJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.977633761497547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
140.063743115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9FO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-fluorophenyl)ethan-1-ol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6372591899999998

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
140.1549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.887388346790647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.41065633711377

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.84530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluorophenethyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Fluorophenethyl Alcohol

$$$$


definition_checksum: 1bf43b6eea378453cf5bfb21326813d8
format: sdf
definition:
  Mrv0541 02231217062D          

 18 19  0  0  0  0            999 V2000
   -3.1034   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03670

> <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CNCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)

> <INCHI_KEY>
InChIKey=ZIBMATWHOAGNTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.978458499035938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
270.03104213

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.4681724911538372

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
270.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2282846533473064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6726699644520822

> <JCHEM_PKA_STRONGEST_BASIC>
8.478264140896295

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
62.5795

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid

$$$$


definition_checksum: b99c8fdcc85a14fe8c0f56681ffd1a30
format: sdf
definition:
  Mrv0541 02231217062D          

 28 32  0  0  1  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 18 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03671

> <SMILES>
C[C@@]12[C@H](CC[C@@]1(O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,19+,21-,22-,23+/m0/s1

> <INCHI_KEY>
InChIKey=SHIBSTMRCDJXLN-VXSBHOQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.65054697770438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
390.240624198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H34O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7S,10R,11R,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.8365435200000007

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
390.5131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.971828180929794

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1511163990866295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569547719289878

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
105.15609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7S,10R,11R,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

$$$$


definition_checksum: 133de79bbf9dbeda6bbe90d2691f9f9a
format: sdf
definition:
  Mrv0541 02231217062D          

 22 25  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03672

> <SMILES>
C(NC1=C2C=CC=CC2=NC2=C1CCCC2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)

> <INCHI_KEY>
InChIKey=JYJAEHAURXXPSD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.85881475792111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-1,2,3,4-tetrahydroacridin-9-amine

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.654321883666666

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
288.3862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.874803327519583

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
91.84410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-1,2,3,4-tetrahydroacridin-9-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-N-Phenylmethylamino-Tacrine

$$$$


definition_checksum: d26f047fa1937b1978ea92d1b58a2f9e
format: sdf
definition:
  Mrv0541 02231217062D          

 11 11  0  0  1  0            999 V2000
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03673

> <SMILES>
N[C@@H](CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=WTOFYLAWDLQMBZ-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.85504753222726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
171.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(thiophen-2-yl)propanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.2708825343582109

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
171.217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6036457037289256

> <JCHEM_PKA_STRONGEST_BASIC>
9.273490359204857

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
42.116600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β(2-thienyl)alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta(2-Thienyl)Alanine

$$$$


definition_checksum: 0f8597e9cab70327cfd4ba53ad0e8728
format: sdf
definition:
  Mrv0541 02231217062D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03674

> <SMILES>
C[Hg+]

> <INCHI_IDENTIFIER>
InChI=1S/CH3.Hg/h1H3;/q;+1

> <INCHI_KEY>
InChIKey=DBUXSCUEGJMZAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.194566169635813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.9941007

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
CH3Hg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylmercuryylium

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.48860000000000015

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
215.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
5.5491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl mercury ion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl Mercury Ion

$$$$


definition_checksum: 7f14061b4f1dcd04371279a2a7e708ed
format: sdf
definition:
  Mrv0541 02231217062D          

 10  9  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03675

> <SMILES>
CC[C@](C)(O)[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m1/s1

> <INCHI_KEY>
InChIKey=PDGXJDXVGMHUIR-XINAWCOVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.43375084490436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2,3-dihydroxy-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.2990653966666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
148.1571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.109092933547867

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930562552523404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.320314291594766

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
33.9645

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,3-dihydroxy-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dihydroxy-Valerianic Acid

$$$$


definition_checksum: b05ba3e023cc9014e9e647a8c1fb7d48
format: sdf
definition:
  Mrv0541 02231217062D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03676

> <SMILES>
C[As](C)(=O)SC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=HBKZDQYWGRUTJX-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.38001705976257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.975385362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12AsNO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(dimethylarsoryl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.266388960108434

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
241.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.673343138291421

> <JCHEM_PKA_STRONGEST_BASIC>
9.045684789868341

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
40.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cystein-S-yl cacodylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cystein-S-Yl Cacodylate

$$$$


name: CDU
definition_checksum: 26fa08814ca6f1fd51bdf15792372f8d
format: sdf
definition:
CDU
  Mrv0541 02231217062D          

 20 20  0  0  0  0            999 V2000
   -4.1910   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    0.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03677

> <SMILES>
CCCCCCCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
InChIKey=LPXYBLIRYGCMPQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.016350567246754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.26711372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H34N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-3-decylurea

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.874099805999999

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
282.4647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.552578861695395

> <JCHEM_PKA_STRONGEST_BASIC>
-0.616011942902042

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
85.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyl-N'-decylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyl-N'-Decylurea

$$$$


definition_checksum: e6fc2185b72f285884debb5ca3b995d1
format: sdf
definition:
  Mrv0541 02231217062D          

 28 31  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03678

> <SMILES>
C[C@H](NC1=NC=NC2=C1C=C(F)C(F)=C2)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=WVGZKPGUHOZIJQ-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50229502925092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.154704033

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H19F2N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.706188214333333

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MASS>
375.4139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.06707311980596

> <JCHEM_PKA_STRONGEST_BASIC>
3.7093884938615753

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
108.09360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine

$$$$


definition_checksum: b25eec6a4ee7219810c481828c37490c
format: sdf
definition:
  Mrv0541 02231217062D          

 16 17  0  0  1  0            999 V2000
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03679

> <SMILES>
N[C@@H](Cc1c(O)nc2ccccc12)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.781354412194155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
219.076967228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2-hydroxyindol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.0651907634625326

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
219.2166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.234193547783914

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.030377274446985

> <JCHEM_PKA_STRONGEST_BASIC>
11.931697418155434

> <JCHEM_POLAR_SURFACE_AREA>
96.44

> <JCHEM_REFRACTIVITY>
56.98900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-tryptophan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-Tryptophan

$$$$


definition_checksum: a50628af562411e13b83351354fddfd9
format: sdf
definition:
  Mrv0541 02231217062D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  2   4  -1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03680

> <SMILES>
OC(C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2

> <INCHI_KEY>
InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.16387476892388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
117.990223174

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C3H2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropanedioate

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.0462757289999998

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
118.045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.791393825073151

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.156503841175261

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856106978575348

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
42.00020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tartronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tartronate

$$$$


definition_checksum: afeb0a6d3df4fb6fe7c7ee19ab761fa8
format: sdf
definition:
  Mrv0541 02231217062D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03681

> <SMILES>
Cl[Fe]O[Fe]

> <INCHI_IDENTIFIER>
InChI=1S/ClH.2Fe.O/h1H;;;/q;;+1;/p-1

> <INCHI_KEY>
InChIKey=KBTPJIQAZMMQJH-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.7507962196176905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.833651595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
ClFe2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(ferriooxy)iron

> <JCHEM_LOGP>
1.7057

> <JCHEM_MASS>
163.142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.557767246107206

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
7.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chloro diiron-oxo moiety

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chloro Diiron-Oxo Moiety

$$$$


name: DBF
definition_checksum: c92c47ee230c255ec0ee080c12836ccb
format: sdf
definition:
DBF
  Mrv0541 02231217062D          

 19 21  0  0  0  0            999 V2000
    1.8556   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    1.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03682

> <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C2C=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=HBBGSNOHAGNQRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.79337017254304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.466412913

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
256.2103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5239405635139187

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8687600065077503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.484415893030907

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
65.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dibenzofuran-4,6-Dicarboxylic Acid

$$$$


name: STN
definition_checksum: 2e60d3da021c6f2c81a7d7e0eb6d0b5d
format: sdf
definition:
STN
  Mrv0541 02231217062D          

 14 13  0  0  0  0            999 V2000
   -2.0614   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6325   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 14  1  6  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03683

> <SMILES>
[H][C@@](CC(C)C)(CN(O)C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=LFMOJNDZFCHHPV-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.925427527050786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.5756460516666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
189.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486336356979463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.394971231570439

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692564894147442

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
45.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid

$$$$


definition_checksum: 58efa5b10d82b5175603418d0f67ad9a
format: sdf
definition:
  Mrv0541 02231217062D          

 21 22  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03685

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=DJJCXFVJDGTHFX-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.420396631028247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
324.035866536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
324.1813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251166930280792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255024716430984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645431498421583

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
63.438500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Monophosphate

$$$$


definition_checksum: d099315ed8ced981edb48c8e57957cb2
format: sdf
definition:
  Mrv0541 02231217062D          

 30 30  0  0  1  0            999 V2000
   -0.2362    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    5.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    5.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    6.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3375    7.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.6075    8.3996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.8776    6.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03686

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=OAWORKDPTSAMBZ-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72537036421568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
442.11583439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N4O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.958715290990177

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
442.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5761222413138367

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8060857204823835

> <JCHEM_PKA_STRONGEST_BASIC>
9.310374867692637

> <JCHEM_POLAR_SURFACE_AREA>
204.63999999999996

> <JCHEM_REFRACTIVITY>
105.75239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(P-Nitrobenzyl)Glutathione

$$$$


definition_checksum: 3767f770e092ba1c41e71b7083aeb0e7
format: sdf
definition:
  Mrv0541 02231217072D          

 33 34  0  0  1  0            999 V2000
   -1.1929   -9.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -8.8589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3679   -8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -8.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -8.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -9.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0659  -10.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -8.8589    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.4900   -9.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -8.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -8.8589    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.0939   -9.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -9.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4035   -8.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -9.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5430  -10.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8786  -11.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361  -10.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1230  -10.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -9.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -8.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -8.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -9.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375   -9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814  -10.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254  -10.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03687

> <SMILES>
C[C@@](O)(CO)[C@@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11+,12+,14+/m0/s1

> <INCHI_KEY>
InChIKey=YFAUKWZNPVBCFF-GSNOWDBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.34176644060929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
521.081175547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H25N3O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.908456429830808

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
521.3075

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2529889888587684

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8588346138601528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5838863217377942

> <JCHEM_POLAR_SURFACE_AREA>
271.35999999999996

> <JCHEM_REFRACTIVITY>
103.62839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2S,3R)-2,3,4-trihydroxy-3-methylbutoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Diphosphocytidyl-2-C-Methyl-D-Erythritol

$$$$


definition_checksum: fe6971902db67607d6600ebfbb2bb098
format: sdf
definition:
  Mrv0541 02231217072D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03688

> <SMILES>
OCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

> <INCHI_KEY>
InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.150999882305161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8035810240000001

> <ALOGPS_LOGS>
0.86

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.02280713040642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201252954149806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.477742482637333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.0453

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxy-Propanoic Acid

$$$$


definition_checksum: 0593de28eb39bd78108bd8fc6107f919
format: sdf
definition:
  Mrv0541 02231217072D          

 54 53  0  0  1  0            999 V2000
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.9052    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   17.4572    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   11.3802    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1237   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03690

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+/t42-/m0/s1

> <INCHI_KEY>
InChIKey=SNKAWJBJQDLSFF-OOMOHMHFSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.53696411506971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
786.601280213

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C44H85NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MASS>
787.1214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
237.624

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy(2-(trimethylaminio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide

$$$$


name: RL2
definition_checksum: fe712784cb239a97beae892dee76e6b2
format: sdf
definition:
RL2
  Mrv0541 02231217072D          

 28 28  0  0  0  0            999 V2000
   -4.2777    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.5270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6220   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    0.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03691

> <SMILES>
[H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=KVZMXOVSHIMGNA-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78591585945264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
364.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4783861703333327

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
364.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.426999278419292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988634428206193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381922424291352

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
96.53369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WRR-112

$$$$


name: S1H
definition_checksum: 6c2cf0a6c469be503fa41de3f75c8b0a
format: sdf
definition:
S1H
  Mrv0541 02231217072D          

 27 26  0  0  0  0            999 V2000
   -6.3963    0.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    0.1479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0301   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7695    0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -1.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -0.1265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    0.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  6  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03692

> <SMILES>
[H][C@](N)(COS(=O)(=O)CCCCCCCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=NKAIXQDVYXAWPS-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22555502811072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.254894053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H39NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.859305201850364

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
393.582

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5366435341111764

> <JCHEM_PKA_STRONGEST_BASIC>
8.56628116922941

> <JCHEM_POLAR_SURFACE_AREA>
106.69

> <JCHEM_REFRACTIVITY>
104.00289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hexadecanosulfonyl-O-L-Serine

$$$$


name: CKI
definition_checksum: 2589940c0bd9ae1715ff1150f33fe178
format: sdf
definition:
CKI
  Mrv0541 02231217072D          

 18 19  0  0  0  0            999 V2000
   -1.0311   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    0.1225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    0.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03693

> <SMILES>
NCCNS(=O)(=O)C1=CC=C(Cl)C2=C1C=NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

> <INCHI_KEY>
InChIKey=OGKYMFFYOWUTKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46299645864695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
285.03387504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12ClN3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.10191991714930923

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
285.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.557321846186039

> <JCHEM_PKA_STRONGEST_BASIC>
8.91874287670506

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
70.16050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide

$$$$


definition_checksum: 873c5e42c01d66ec27dd5dde4fc4f5c8
format: sdf
definition:
  Mrv0541 02231217072D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03694

> <SMILES>
NC(=S)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

> <INCHI_KEY>
InChIKey=FULZLIGZKMKICU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.051560062272085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.040818956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylthiourea

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.7672802339999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
152.217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.994488277548236

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.617820215620773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.000000259575515

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
47.588600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylthiourea

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Phenylthiourea

$$$$


name: MXA
definition_checksum: ed251bceae4bf65bc03ca667e4f8e246
format: sdf
definition:
MXA
  Mrv0541 02231217072D          

 24 26  0  0  0  0            999 V2000
   -1.7495   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03695

> <SMILES>
COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
InChIKey=VJXSSYDSOJBUAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37390805322172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4376591946666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
325.3651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.064832719711827

> <JCHEM_PKA_STRONGEST_BASIC>
3.9052118818005512

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
95.58149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piritrexim

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,5-Dimethoxy-Benzyl)-5-Methyl-Pyrido[2,3-D]Pyrimidine-2,4-Diamine

$$$$


definition_checksum: ca7976468055865444eb22b2c5553d9c
format: sdf
definition:
  Mrv0541 02231217072D          

 31 34  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03696

> <SMILES>
C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29+,30+/m0/s1

> <INCHI_KEY>
InChIKey=CAHGCLMLTWQZNJ-RGEKOYMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11652168180336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
426.386166222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H50O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,7S,11S,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.706672521

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MASS>
426.7174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.5447

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanosterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lanosterol

$$$$


definition_checksum: 893808f575c57aa063ddaf9e9083844e
format: sdf
definition:
  Mrv0541 02231217072D          

 18 18  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03697

> <SMILES>
NCCCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)

> <INCHI_KEY>
InChIKey=ZDYFRIZTYRFPJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.61166961625564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
271.099062115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobutyl)-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.051833487561371

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
271.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.474233743664247

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.229231438905408

> <JCHEM_PKA_STRONGEST_BASIC>
9.625911839161912

> <JCHEM_POLAR_SURFACE_AREA>
115.28

> <JCHEM_REFRACTIVITY>
69.6508

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Sulfonamide-[1-(4-Aminobutane)]Benzamide

$$$$


definition_checksum: cd03c01273901b5250426316536ab5b1
format: sdf
definition:
  Mrv0541 02231217072D          

 63 65  0  0  1  0            999 V2000
   14.4123    6.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0989    6.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0461    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665    3.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3137    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9474    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5812    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3735    1.6751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0600    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4861    1.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2255    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2783    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9121    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0775    1.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1303    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7641    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7113    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5035    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8694    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1376    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2429    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9295    1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6689    1.4921    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   28.0348    0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3030    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4083    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0949    1.4006    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   28.6375    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5523    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7815    0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5210    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2075    0.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.9812    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4928    0.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0354   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3220   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2411    0.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5939   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8272   -0.1795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1319    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5226   -0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0605    0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3171    0.5248    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   33.7745    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5689    0.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6024    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2374   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110   -0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0988   -1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3252   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6902   -0.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8288   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1059    4.2365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925    3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5319    4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2185    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  6  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 41 50  1  1  0  0  0
 50 51  4  0  0  0  0
 51 52  4  0  0  0  0
 52 53  4  0  0  0  0
 53 54  4  0  0  0  0
 54 55  1  0  0  0  0
 54 56  4  0  0  0  0
 56 57  4  0  0  0  0
 57 58  4  0  0  0  0
 58 59  4  0  0  0  0
 50 59  4  0  0  0  0
 53 59  4  0  0  0  0
  6 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  CHG  1  50   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03698

> <SMILES>
CCCCC[C@@H](SCC=O)C\C=C\C(=O)SCCNC(=O)CCN[C@@H](O)C(=O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)[n+]1cnc2c(N)ncnc12

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
94.76598285841891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
993.217958875

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C33H54N7O18P3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-7.931615823025191

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
993.869

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8748173902106098

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7082599314472526

> <JCHEM_PKA_STRONGEST_BASIC>
7.092007797037186

> <JCHEM_POLAR_SURFACE_AREA>
379.64999999999986

> <JCHEM_REFRACTIVITY>
228.11780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Mercaptoethanol-2-Decenoyl-Coenzyme A

$$$$


definition_checksum: 9515a59e9d88a8c347ff7e4ccbdaad9d
format: sdf
definition:
  Mrv0541 02231217072D          

 55 57  0  0  1  0            999 V2000
    0.7642    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.3160    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3792   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.3160    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6331   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1177    0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.0060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2573    1.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5928    2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8372    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    1.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959    1.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9027    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0068   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0687   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0662    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.7285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688    1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03699

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18+,19-,20-,24+/m0/s1

> <INCHI_KEY>
InChIKey=VNOYUJKHFWYWIR-LJEXEIFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.76294382876085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
867.131252359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H40N7O19P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-7.154299561840504

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
867.607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8298795703229023

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248680396929595

> <JCHEM_PKA_STRONGEST_BASIC>
4.977992729546613

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
183.1013000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Succinyl-Coenzyme A

$$$$


definition_checksum: c1db78689ab25c5da8bb3ed01250438e
format: sdf
definition:
  Mrv0541 02231217072D          

  8  7  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03700

> <SMILES>
C[C@@H](O)[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1

> <INCHI_KEY>
InChIKey=AYFVYJQAPQTCCC-PWNYCUMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.129392182062569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MASS>
119.1192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95336930566473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688764

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-threonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Threonine

$$$$


definition_checksum: bef622a776479a40b7cf0c9f434f4ea1
format: sdf
definition:
  Mrv0541 02231217072D          

 23 24  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  4   1  -1   2   1  21   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03701

> <SMILES>
[O-][N+](=O)C1=CC(=C(N\N=C(/CCl)C2=CC=CC=C2)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+

> <INCHI_KEY>
InChIKey=HNLCJXKVYWWDTN-GHRIWEEISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.009474352027482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
334.046882567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11ClN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.7130701146666665

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
334.715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00051179733374

> <JCHEM_PKA_STRONGEST_BASIC>
2.978445948821127

> <JCHEM_POLAR_SURFACE_AREA>
116.03

> <JCHEM_REFRACTIVITY>
87.6011

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanoxerine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vanoxerine

$$$$


definition_checksum: 3dcfd93db7818f8240d72e9698d3692b
format: sdf
definition:
  Mrv0541 02231217072D          

 40 41  0  0  1  0            999 V2000
   -3.9234   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -6.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -7.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -6.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9126   -7.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -7.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -8.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -8.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -8.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -9.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -9.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683  -10.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -9.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967  -10.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098  -11.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383  -12.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514  -12.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463  -12.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -5.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -5.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -5.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -4.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -4.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -4.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -3.5300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -4.6570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -3.2280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03702

> <SMILES>
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)NCC(O)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=MRTSIBBMOWLRPY-MISYRCLQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.4442441777457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
570.230134045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33F3N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0831815816666666

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
570.558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.017148162247324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.077238182156013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7830182558917457

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
135.50769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid

$$$$


definition_checksum: 9b2f0bab4acfc164604659e32ff6b2a5
format: sdf
definition:
  Mrv0541 02231217072D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03703

> <SMILES>
OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

> <INCHI_KEY>
InChIKey=HPXRVTGHNJAIIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.941468267832963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
100.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2806934630000002

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MASS>
100.1589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.183546936516187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.406316569967819

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.275499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexanol

$$$$


name: 12H
definition_checksum: 3ed96e3b2cfa5e72417ac36ecd519537
format: sdf
definition:
12H
  Mrv0541 02231217072D          

 15 14  0  0  0  0            999 V2000
   -3.7259    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03704

> <SMILES>
OCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

> <INCHI_KEY>
InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.848770882757584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
216.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxydodecanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.041629501

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
216.3172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.6083

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxydodecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Hydroxydodecanoic Acid

$$$$


definition_checksum: c6d48ff7a30577ee9e4417a9e1cd3b1c
format: sdf
definition:
  Mrv0541 02231217072D          

 13 13  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03705

> <SMILES>
CNC1=C(C(=O)NC(N)=N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)

> <INCHI_KEY>
InChIKey=NMCMUSAXKISTKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.724515893028263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
185.054889115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(methylamino)-5-nitro-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.0930935206666665

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
185.1408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.727760165446274

> <JCHEM_PKA_STRONGEST_BASIC>
3.013124384265999

> <JCHEM_POLAR_SURFACE_AREA>
125.32999999999998

> <JCHEM_REFRACTIVITY>
52.152800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(methylamino)-5-nitro-3H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Methylamino-5-Nitroisocytosine

$$$$


definition_checksum: 8a019e9f026d9d1369cb07d2fc532356
format: sdf
definition:
  Mrv0541 02231217072D          

 34 34  0  0  1  0            999 V2000
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03706

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS[C@H](CO)COC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14+,15-/m1/s1

> <INCHI_KEY>
InChIKey=YWXHXYSGHBAIBL-QLFBSQMISA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54435217603953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
502.136963762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N4O10S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(2R)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-3.957396495345287

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
502.496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6182703315232327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.804263870453692

> <JCHEM_PKA_STRONGEST_BASIC>
9.310834137848184

> <JCHEM_POLAR_SURFACE_AREA>
234.09999999999997

> <JCHEM_REFRACTIVITY>
117.83589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(2R)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane

$$$$


name: PTU
definition_checksum: 15b401875446ca10bd84e77509723c28
format: sdf
definition:
PTU
  Mrv0541 02231217072D          

 12 12  0  0  0  0            999 V2000
   -0.3797    1.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.0752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03707

> <SMILES>
CCS\C(N)=N\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)

> <INCHI_KEY>
InChIKey=LAXNJIWNBHHMDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21468661995613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.072119084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-phenyl(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.71558754

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
180.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.413644065736486

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
56.05070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-phenylethylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Ethyl-N-Phenyl-Isothiourea

$$$$


definition_checksum: 119cea717bc1c0cbf2c56185f5a86f27
format: sdf
definition:
  Mrv0541 02231217072D          

 27 29  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03708

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OS(O)(=O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=IRLPACMLTUPBCL-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.855026539451856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
427.019898895

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O10PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-5.76213795370366

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
427.284

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3701965933620626

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0993288262683487

> <JCHEM_PKA_STRONGEST_BASIC>
4.990364441298973

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999997

> <JCHEM_REFRACTIVITY>
84.0603

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03708

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Phosphosulfate

$$$$


definition_checksum: da86cfe17928257e8417cb93fc97085b
format: sdf
definition:
  Mrv0541 02231217082D          

 11 10  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03709

> <SMILES>
OCCN(CCO)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

> <INCHI_KEY>
InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.302256020934824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.370789566354051

> <ALOGPS_LOGS>
0.05

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.292874213693011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.006581234167075

> <JCHEM_PKA_STRONGEST_BASIC>
7.662486357739335

> <JCHEM_POLAR_SURFACE_AREA>
81

> <JCHEM_REFRACTIVITY>
38.6573

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bicine

$$$$


definition_checksum: 2f512ea3a66e7aac0ee2a22442c3816a
format: sdf
definition:
  Mrv0541 02231217082D          

 14 13  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03710

> <SMILES>
CCCC(=[NH2+])NCCC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m1/s1

> <INCHI_KEY>
InChIKey=KRILJVOCVSUPMA-SSDOTTSWSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.951646191374692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.155551899

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H20N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{[(4R)-4-amino-4-carboxybutyl]amino}butylidene)azanium

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.727459852486399

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
202.274

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3930360394722054

> <JCHEM_PKA_STRONGEST_BASIC>
12.727868780910143

> <JCHEM_POLAR_SURFACE_AREA>
100.94

> <JCHEM_REFRACTIVITY>
65.15220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{[(4R)-4-amino-4-carboxybutyl]amino}butylidene)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N5-(1-Imino-3-Butenyl)-L-Ornithine

$$$$


definition_checksum: f99853dc34298df9ec025624dfe838ea
format: sdf
definition:
  Mrv0541 02231217082D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03711

> <SMILES>
CCC(=O)CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=FGPMBONEKHYAHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.858909632315893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-6-methylheptan-3-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.212393243666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
144.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.570398478723412

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.37863519019579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6326489408255966

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.0353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-6-methylheptan-3-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-6-Methyl-Heptan-3-One

$$$$


definition_checksum: fe2e96798625c710aaf45cd1068e5882
format: sdf
definition:
  Mrv0541 02231217082D          

 43 46  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 28 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03712

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(CC(O)=O)C(=C1)C(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1

> <INCHI_KEY>
InChIKey=CEKLBQMULVLLTD-WDYNHAJCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.61233389620708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
585.247500489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H35N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.160940029999999

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
585.6469

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.111566908884847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4134921676175307

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4290820663551314

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
159.17909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU85053

$$$$


name: TPI
definition_checksum: 1601394ca93ea96ae7e6acc99e9d32e9
format: sdf
definition:
TPI
  Mrv0541 02231217082D          

 30 31  0  0  0  0            999 V2000
   -4.2044   -1.3904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -0.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.6924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.2634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    0.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2258    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03714

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=OWWCIKSGGKYNHT-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.7342135701185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
430.07414383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17F2N2O7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.05309162013807349

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
430.2966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.149748632747416

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5040601762036081

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0372134720221653

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
96.39629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid

$$$$


definition_checksum: 1813462b7a80c4dc87eaf73d1c0c6b14
format: sdf
definition:
  Mrv0541 02231217082D          

 15 14  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03715

> <SMILES>
CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
InChIKey=YCOZIPAWZNQLMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.21309645613205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
212.250401024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H32

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecane

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
7.132255877666665

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MASS>
212.4146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.8172

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentadecane

$$$$


definition_checksum: c1a75ebb3fd49ac77b3ac3df0c5454f1
format: sdf
definition:
  Mrv0541 02231217082D          

 19 21  0  0  1  0            999 V2000
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03716

> <SMILES>
O[C@H]1[C@H](CF)O[C@H]([C@@H]1O)N1C=N[C@@H]2C1=NC=NC2=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-7,10,12,17-18H,1H2/t4-,5-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=HOMMEPGVMBJEAM-NWLJNKSNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.655656395617303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
269.09241748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12FN5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-(fluoromethyl)-5-[(5S)-6-imino-6,9-dihydro-5H-purin-9-yl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.2596119526666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
269.2324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.021256862929004

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55478753844054

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40251981062513054

> <JCHEM_POLAR_SURFACE_AREA>
113.85999999999999

> <JCHEM_REFRACTIVITY>
69.80210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-(fluoromethyl)-5-[(5S)-6-imino-5H-purin-9-yl]oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Fluoro-5'-Deoxyadenosine

$$$$


definition_checksum: d36926347c6d32792520e0e775847cff
format: sdf
definition:
  Mrv0541 02231217082D          

 18 19  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03717

> <SMILES>
O[C@H]1CO[C@@H](O[C@@H]2CCNC(=O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5+,6-,7+,8+,10-/m0/s1

> <INCHI_KEY>
InChIKey=BHZMHPRIYUPDCT-SANCVPIZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.824739582631032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
263.100501903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.294304870666666

> <ALOGPS_LOGS>
0.12

> <JCHEM_MASS>
263.2445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487078068066328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90830896191456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806431831663

> <JCHEM_POLAR_SURFACE_AREA>
128.48

> <JCHEM_REFRACTIVITY>
56.119800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One

$$$$


definition_checksum: f91fcf4d6c6c2377c137ba10d0990f2b
format: sdf
definition:
  Mrv0541 02231217082D          

 21 22  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03718

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=LRVZOSYMNMNQFR-DOAVWBMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.80017205073297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
325.031115509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N3O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.5155715803333334

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
325.1693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.238510955628478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2253228027009735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.66572654107539

> <JCHEM_POLAR_SURFACE_AREA>
178.22

> <JCHEM_REFRACTIVITY>
61.4911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(3,5-dioxo-4H-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Aza-Ump

$$$$


definition_checksum: 2e4081a1df7bffa7df8e8f26403b82fb
format: sdf
definition:
  Mrv0541 02231217082D          

 22 24  0  0  1  0            999 V2000
   -0.9926    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03719

> <SMILES>
CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1

> <INCHI_KEY>
InChIKey=JADDQZYHOWSFJD-BMYQGPEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.851140646838722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
308.12330303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-1.9971479269999999

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
308.2932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.802647539346012

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393688119397073

> <JCHEM_PKA_STRONGEST_BASIC>
4.988338332254887

> <JCHEM_POLAR_SURFACE_AREA>
148.41

> <JCHEM_REFRACTIVITY>
74.5305

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Ethyl-5'-Carboxamido Adenosine

$$$$


definition_checksum: 2c73cd9d29dde11e90fb24f1ab1c048f
format: sdf
definition:
  Mrv0541 02231217082D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03720

> <SMILES>
C\C=C(/N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-

> <INCHI_KEY>
InChIKey=PAWSVPVNIXFKOS-IHWYPQMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.75263285287134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
101.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-aminobut-2-enoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.491002868386687

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
101.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.883455736867233

> <JCHEM_PKA_STRONGEST_BASIC>
8.46256977320568

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
26.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Z-dehydrobutyrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Z-Dehydrobutyrine

$$$$


definition_checksum: bf2dc936ae5efc5e43f0c6e1c9916773
format: sdf
definition:
  Mrv0541 02231217082D          

 21 21  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03721

> <SMILES>
CC(=O)N[C@H]1[C@H](O)C[C@](O)(O[C@@H]1[C@@H](O)[C@@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m1/s1

> <INCHI_KEY>
InChIKey=SQVRNKJHWKZAKO-LLYCPFJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.08558842185637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
309.105981211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
309.2699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107002534745776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9967961479730394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37947152477492263

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.781400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-sialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Sialic Acid

$$$$


definition_checksum: 9174d448e60afd5f4f44f1d01b03c28f
format: sdf
definition:
  Mrv0541 02231217082D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03722

> <SMILES>
CC1=CC=CC2=C1CCNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=RLLZPXDJYADIEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54787958437851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.6008720716666665

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
161.2004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.84540324891045

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6148853907400788

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
48.383900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3,4-dihydro-2H-isoquinolin-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydro-5-Methyl-Isoquinolinone

$$$$


definition_checksum: 5df5bb060a33b743b07d64ac1c69f174
format: sdf
definition:
  Mrv0541 02231217082D          

 35 37  0  0  1  0            999 V2000
   -6.3661   -3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -4.3369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9372   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -4.3369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5082   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3813   -3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -5.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -4.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -4.3369    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7773   -3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -5.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -3.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8648   -3.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0843   -3.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -4.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7038   -5.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -2.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -5.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5082   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -5.5744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9372   -6.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -5.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3661   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03723

> <SMILES>
C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZOSQFDVXNQFKBY-UTCAIGHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28351505879506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
548.080841196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O15P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-2.653509559666667

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
548.3296

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563386971717433

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326140016891394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999996

> <JCHEM_REFRACTIVITY>
107.75850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxy-Thymidine-Beta-L-Rhamnose

$$$$


definition_checksum: c3b02ce741dd4933e75419544146a9aa
format: sdf
definition:
  Mrv0541 02231217082D          

 10 10  0  0  1  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03724

> <SMILES>
C[C@@H](O)[C@@H](N)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=QWDNYLFSFTUIKH-RFZPGFLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.974462674291136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
158.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.23059721533333333

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
158.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544510361983242

> <JCHEM_PKA_STRONGEST_BASIC>
7.667032286644508

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
39.523199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol

$$$$


definition_checksum: b43441ccbab9b871c29b0854f03ccee3
format: sdf
definition:
  Mrv0541 02231217082D          

 32 34  0  0  1  0            999 V2000
   -6.4235    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -0.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5963   -0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2867   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6828   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3157   -1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0714   -2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5473    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854    1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03725

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=PHBDHXOBFUBCJD-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44841603312091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
521.011395223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N5O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-4.532083645153267

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
521.2076

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.179054350594027

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6519207396706088

> <JCHEM_PKA_STRONGEST_BASIC>
1.1404753020412919

> <JCHEM_POLAR_SURFACE_AREA>
285.5799999999999

> <JCHEM_REFRACTIVITY>
99.59349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphomethylphosphonic Acid-Guanylate Ester

$$$$


definition_checksum: b4993d5773527f609cbaa842d3610990
format: sdf
definition:
  Mrv0541 02231217082D          

 22 24  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03726

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8+,10+/m0/s1

> <INCHI_KEY>
InChIKey=MCWDCZIDTUQRHK-QHOPCYEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11632286620202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.052185302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-4.161071161574149

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
332.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.252948968598695

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2236040485694613

> <JCHEM_PKA_STRONGEST_BASIC>
3.7747647715470167

> <JCHEM_POLAR_SURFACE_AREA>
160.05

> <JCHEM_REFRACTIVITY>
69.0546

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Purine Riboside-5'-Monophosphate

$$$$


definition_checksum: b66163a5bc174b7b772c80a6ae9de60c
format: sdf
definition:
  Mrv0541 02231217082D          

 48 52  0  0  0  0            999 V2000
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    4.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -4.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -4.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
  3 18  4  0  0  0  0
 17 19  4  0  0  0  0
  2 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 13 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
  9 35  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  7 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
  5 43  4  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03727

> <SMILES>
Cc1c2Cc3nc(Cc4nc(Cc5nc(Cc(n2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
72.54651940188245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
656.284614276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H40N4O8

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
0.4833660990345546

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
656.7248

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.192622005858394

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.782544658567301

> <JCHEM_PKA_STRONGEST_BASIC>
5.380092494732796

> <JCHEM_POLAR_SURFACE_AREA>
200.76

> <JCHEM_REFRACTIVITY>
173.56520000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coproporphyrin I

$$$$


definition_checksum: 545dc882f67c4ef852775b62eb706e9f
format: sdf
definition:
  Mrv0541 02231217082D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03728

> <SMILES>
OC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

> <INCHI_KEY>
InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.257667558846693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
155.997807111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5ClO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.234873400333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
156.566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068247388493656

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.119

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobenzoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Chlorobenzoic Acid

$$$$


definition_checksum: 3bda54fdd9a619e5bff30da2dcbae060
format: sdf
definition:
  Mrv0541 02231217082D          

 11 12  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03729

> <SMILES>
Nc1nc2ccc(O)cc2n1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.585956611371625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
148.051086829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1,3-benzodiazol-5-ol

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
1.0283333076666663

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
148.142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.514399473011338

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.057642545672358

> <JCHEM_PKA_STRONGEST_BASIC>
1.9002355901757997

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
40.7128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-5-Hydroxy-Benzimidazole

$$$$


definition_checksum: 9d33f54e7b89d3f72e74eaa2e4b5c843
format: sdf
definition:
  Mrv0541 02231217082D          

 12 13  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03730

> <SMILES>
CN1C=NC2=C1[N+](C)=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1

> <INCHI_KEY>
InChIKey=YXTNRNJPEDJTNF-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.822673530469295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.093620345

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H10N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-3,9-dimethyl-9H-purin-3-ium

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-4.832084729138412

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
164.1878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.485531310062406

> <JCHEM_PKA_STRONGEST_BASIC>
0.09357098991932755

> <JCHEM_POLAR_SURFACE_AREA>
60.61

> <JCHEM_REFRACTIVITY>
46.0915

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dimethyladenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,9-Dimethyladenine

$$$$


definition_checksum: dfa9648e1531fb6c38fa05f33385d720
format: sdf
definition:
  Mrv0541 02231217082D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03731

> <SMILES>
N[C@@H](CSCC[B](O)(O)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=PTAXROQIMJHCAK-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.906292682263977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
210.060748687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13BNO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[2-(trihydroxy-$l^{4}-boranyl)ethyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-2.97

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
210.036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
44.0977

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[2-(trihydroxy-$l^{4}-boranyl)ethyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-2-(Boronoethyl)-L-Cysteine

$$$$


definition_checksum: fe0f035264d22cfb182697b9b1e4bedc
format: sdf
definition:
  Mrv0541 02231217092D          

 42 46  0  0  1  0            999 V2000
  -10.0458    1.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.6009    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 18 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 34 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03732

> <SMILES>
O[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8+,10-,11+,12+,13-,16-,17+/m1/s1

> <INCHI_KEY>
InChIKey=KWEQFQACRLGUSH-MMKYUKOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
53.90410032602876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
663.038003903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24N5O17P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-7.0291135610793765

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
663.317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5852197407643644

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7180739054764156

> <JCHEM_PKA_STRONGEST_BASIC>
4.8977174898003

> <JCHEM_POLAR_SURFACE_AREA>
316.44

> <JCHEM_REFRACTIVITY>
128.3924

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxy}methyl)-2-{imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etheno-Nadp

$$$$


definition_checksum: da0c1ce4d65837a953599bc3847bf39f
format: sdf
definition:
  Mrv0541 02231217092D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03733

> <SMILES>
ClCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.503389465846086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
97.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroethane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5005046313333332

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
98.959

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene dichloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylene Dichloride

$$$$


definition_checksum: a81945f8c36e7a4b71595019ebf24e93
format: sdf
definition:
  Mrv0541 02231217092D          

 13 12  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03734

> <SMILES>
ONC(=O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3-/m1/s1

> <INCHI_KEY>
InChIKey=DMGBHBFPSRKPBV-ADNNCPOWSA-M

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.382305120489434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
194.030076615

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C5H8NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.2692591716666666

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MASS>
194.1195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.594787805059466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.167563932051886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7861337381581466

> <JCHEM_POLAR_SURFACE_AREA>
150.15

> <JCHEM_REFRACTIVITY>
46.599799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylarohydroxamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylarohydroxamate

$$$$


definition_checksum: a5463f479027a9c26cd65a451839fb16
format: sdf
definition:
  Mrv0541 02231217092D          

 18 20  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03735

> <SMILES>
CC1=NC=NC2=C1N=CN2[C@H]1C[C@@H](O)[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1

> <INCHI_KEY>
InChIKey=SJXRKKYXNZWKDB-HRDYMLBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61790903037722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.106590334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.8244872156666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
250.2539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785104071308385

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88674346530075

> <JCHEM_PKA_STRONGEST_BASIC>
4.2358323647510385

> <JCHEM_POLAR_SURFACE_AREA>
93.29

> <JCHEM_REFRACTIVITY>
61.2625

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

$$$$


definition_checksum: 2d33863cb6fb36c237dd6ebb668caf79
format: sdf
definition:
  Mrv0541 02231217092D          

  8  8  0  0  1  0            999 V2000
   -1.1908    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03736

> <SMILES>
C[C@H](CC1CC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=NOQCSSAEKDLHCI-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.169029048769687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
112.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-cyclopropyl-2-methylpropanal

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.5739906823333332

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
112.1696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.89060530674492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0144971052232385

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.8681

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-cyclopropyl-2-methylpropanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Cyclopropylmethylenepropanal

$$$$


name: FMD
definition_checksum: 44d60b1f73bb19456e9b2979d0f1ea1b
format: sdf
definition:
FMD
  Mrv0541 02231217092D          

 31 33  0  0  0  0            999 V2000
    2.4382    1.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2948   -1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.5018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4382   -1.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4382   -2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    2.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 29  1  1  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 30  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  1  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03737

> <SMILES>
[H][C@](C)(O)[C@]([H])(N)[C@]([H])(O)C#CC1=C(F)C=CC2=C1\C(=C\C1=C(OC)C=CN1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1

> <INCHI_KEY>
InChIKey=RAKYKJWUUUKCCW-MPLBGYFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.022622834738534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
385.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0056636153333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
385.3889

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.802503874930629

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.3196820809105

> <JCHEM_PKA_STRONGEST_BASIC>
8.899344268471406

> <JCHEM_POLAR_SURFACE_AREA>
120.60000000000002

> <JCHEM_REFRACTIVITY>
101.49630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One

$$$$


definition_checksum: 033130413327152b5db77df059ccefa1
format: sdf
definition:
  Mrv0541 02231217092D          

 18 17  0  0  1  0            999 V2000
    5.8224    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    1.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    1.7351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03738

> <SMILES>
OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)N\C=C\S

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5+/t9-/m0/s1

> <INCHI_KEY>
InChIKey=GVPONLWGQFZYSV-CYNONHLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68580249942396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
276.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(E)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-1.587570335666666

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
276.353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.67593283855923

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.465422196170163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632486214

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
70.12030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(E)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pantothenoylaminoethenethiol

$$$$


definition_checksum: 5125119d63b64f8f23b48e566057fc14
format: sdf
definition:
  Mrv0541 02231217092D          

 14 14  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
  5 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03739

> <SMILES>
O\N=C1/C[C@](O)(C[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7-/m0/s1

> <INCHI_KEY>
InChIKey=WASIBXJFRXJWAR-MZXFJGNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.778418197822162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
205.058637089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5E)-1,3,4-trihydroxy-5-(hydroxyimino)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.0457700926666664

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
205.1653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.317628425204013

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3253239251769244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2487992126015257

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
42.5191

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5E)-1,3,4-trihydroxy-5-(hydroxyimino)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxyimino Quinic Acid

$$$$


definition_checksum: b5be9d0e689421f65a4c9e80d0c58458
format: sdf
definition:
  Mrv0541 02231217092D          

 15 15  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03740

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.03656445486596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
221.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
221.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816701025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800581

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7815744979932194

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-D-allosamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose

$$$$


definition_checksum: a068c0bb663acf1d5f87006a402fc408
format: sdf
definition:
  Mrv0541 02231217092D          

  7  6  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03741

> <SMILES>
CC[C@@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=WLAMNBDJUVNPJU-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.991070708286852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methylbutanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.464745076

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MASS>
102.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969194504225091

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.446100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methylbutanoic Acid

$$$$


definition_checksum: b50c9cb3b09c365cdf00ddbdb9655b99
format: sdf
definition:
  Mrv0541 02231217092D          

 33 37  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03742

> <SMILES>
OC1=CC=C(C=C1)[C@H]1SC2=CC(O)=CC=C2O[C@@H]1C1=CC=C(OCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27-/m1/s1

> <INCHI_KEY>
InChIKey=TWZNCTCQAGRUGQ-KAYWLYCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89347213291438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
463.181729111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-(4-hydroxyphenyl)-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.269407533177113

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MASS>
463.588

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.116983096045916

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454756416240382

> <JCHEM_PKA_STRONGEST_BASIC>
8.72842002119995

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
132.63819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound 4-D

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 4-D

$$$$


name: 700
definition_checksum: a272e52d1a0b08ce89b93cb3737d98bf
format: sdf
definition:
700
  Mrv0541 02231217092D          

 31 34  0  0  0  0            999 V2000
   -1.0973   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -0.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0973    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    3.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -1.6784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -1.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -0.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  8 31  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  2  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03744

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=RONLONYAIBUEKT-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71752090710872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
425.11423385

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.50964164

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
425.865

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2371800129528

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8452899960544547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9636720683087177

> <JCHEM_POLAR_SURFACE_AREA>
102.5

> <JCHEM_REFRACTIVITY>
111.48690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate

$$$$


definition_checksum: 3f12b5ab46e2ea5c02cb37e560d5c789
format: sdf
definition:
  Mrv0541 02231217092D          

 14 13  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03745

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=VJDOAZKNBQCAGE-WISUUJSJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.124442040055577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
232.034803904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.2232499379999995

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
232.1257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517789357699702

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919789137158341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974203813611499

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
43.314

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arabinose-5-Phosphate

$$$$


definition_checksum: 0a6ee9e006bb3c5ae11e55c2f549f068
format: sdf
definition:
  Mrv0541 02231217092D          

 12 12  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03746

> <SMILES>
N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=WPZSUTUAATWRPU-KVQBGUIXSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.905032389143457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
172.060982813

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C7H10NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-4.012610233593429

> <ALOGPS_LOGS>
0.30

> <JCHEM_MASS>
172.1586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.4461187897362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9996628504974416

> <JCHEM_PKA_STRONGEST_BASIC>
8.922901856326545

> <JCHEM_POLAR_SURFACE_AREA>
106.61000000000001

> <JCHEM_REFRACTIVITY>
51.4549

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate

$$$$


definition_checksum: 1fa798cdbaf30273adfd9ffb8798e763
format: sdf
definition:
  Mrv0541 02231217092D          

 14 15  0  0  1  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  1  0  0  0
  5 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03747

> <SMILES>
CC1=N[C@H]2[C@H](O[C@@H](CO)[C@H](O)[C@H]2O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=DRHXTSWSUAJOJZ-GWVFRZDISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.238999232905257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
219.056528599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.369908509

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
219.258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.103527904415973

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.806548894302608

> <JCHEM_PKA_STRONGEST_BASIC>
2.2852546458402943

> <JCHEM_POLAR_SURFACE_AREA>
82.28

> <JCHEM_REFRACTIVITY>
50.3041

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol

$$$$


definition_checksum: 4a5538c50dcf6972bc4c2c888c0066af
format: sdf
definition:
  Mrv0541 02231217092D          

 31 34  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03748

> <SMILES>
CN([C@H]1CC[C@@H](CC1)C1=CC=C(CN2CCCCC2)C=C1)C(=O)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-

> <INCHI_KEY>
InChIKey=AMKFOVYTEUFMCU-HCGLCNNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06781013879659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
440.223056017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33ClN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.310214563666666

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MASS>
441.005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.338461299989104

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
126.8078

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

$$$$


name: 43P
definition_checksum: 34e73d24bfb82dcc10feec626b9188a7
format: sdf
definition:
43P
  Mrv0541 02231217092D          

 20 22  0  0  0  0            999 V2000
   -0.9804   -0.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -1.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03749

> <SMILES>
CCC1=C(O)C=C(O)C(=C1)C1=NNC=C1C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=ATORUNMAUREKMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.639947397007138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
270.111675712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.5759705713333325

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
270.2866

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.061214507505571

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.736648487537815

> <JCHEM_PKA_STRONGEST_BASIC>
5.790891406683766

> <JCHEM_POLAR_SURFACE_AREA>
97.82000000000001

> <JCHEM_REFRACTIVITY>
75.8326

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole

$$$$


definition_checksum: ba4efd4ed10e9dbf2d20a0716a04b9b0
format: sdf
definition:
  Mrv0541 02231217092D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03750

> <SMILES>
CC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.98666636521121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.208777894

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
102.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.01023295557517

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovaleric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isovaleric Acid

$$$$


definition_checksum: b45b0f8a6b93f0f9d32ff5379ab64fe3
format: sdf
definition:
  Mrv0541 02231217092D          

 36 38  0  0  1  0            999 V2000
   -3.2020   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.5212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.4350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1787   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413   -2.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.8743   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -4.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -4.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -3.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -3.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
  9 31  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03751

> <SMILES>
CC1=CN([C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10-,11+,12-,13+,15-/m1/s1

> <INCHI_KEY>
InChIKey=YSYKRGRSMLTJNL-LKRVTYCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.24614146666357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
564.075755818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O16P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.700419526333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
564.329

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563334022867755

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.3022

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose

$$$$


