# compounds

definition_checksum: be59b4756e4428fba297c19953cb7841
format: sdf
definition:
  Mrv0541 02231216032D          

 20 21  0  0  1  0            999 V2000
   -0.7056   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -3.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -3.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -2.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8503   -1.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0253    0.3340    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 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
M  CHG  2  18  -1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02222

> <SMILES>
C[C@@H](CN1C=NC2=C1N=C(N)N=C2N)OCP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1

> <INCHI_KEY>
InChIKey=LWEKFDHXJHJYGB-YFKPBYRVSA-L

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.829118929217977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.073589446

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C9H13N6O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2S)-1-(2,6-diamino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-3.582621864730233

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
300.2111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.918455574480405

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3644709076318122

> <JCHEM_PKA_STRONGEST_BASIC>
6.014690791817529

> <JCHEM_POLAR_SURFACE_AREA>
168.06

> <JCHEM_REFRACTIVITY>
69.938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxy}methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine

$$$$


definition_checksum: 2a5270d5b363a4a78523b118ad42223d
format: sdf
definition:
  Mrv0541 02231216032D          

 58 60  0  0  1  0            999 V2000
   -4.4132    6.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    7.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    7.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    8.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    8.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    5.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1916    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    5.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0495    6.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7639    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4784    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073    6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    5.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3363    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7652    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7652    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797    5.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942    6.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9086    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6231    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3376    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0521    6.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3376    5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0495    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    5.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    6.2529    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  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
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  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  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 19 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  7 55  4  0  0  0  0
  4 55  4  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  2 58  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02223

> <SMILES>
NC1=Nc2ncc(CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H41N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H3,36,37,42,43,50)/t19-,20+,21+,22-/m1/s1

> <INCHI_KEY>
InChIKey=UQPYXDMJABUDJG-CLAROIROSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.06696479966503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
813.269137682

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H41N8O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4R)-4-[(4S)-4-[(4R)-4-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-2.202128989666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
813.7446

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.25629188337314

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8125512791867986

> <JCHEM_POLAR_SURFACE_AREA>
387.56

> <JCHEM_REFRACTIVITY>
192.73870000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ly231514 tetra glu

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ly231514 Tetra Glu

$$$$


definition_checksum: 7e7215aa9d657b52adf01ee680362757
format: sdf
definition:
  Mrv0541 02231216032D          

 22 24  0  0  1  0            999 V2000
    0.0000   -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
    0.7145   -0.4125    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
    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
    2.8579   -2.4750    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 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
    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
   -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 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 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
  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02224

> <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1

> <INCHI_KEY>
InChIKey=CXQWRCVTCMQVQX-LSDHHAIUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.031784137700328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
304.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.8163842679999997

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
304.2516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203184334331684

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797970949544667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8780806442623392

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
74.60890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-taxifolin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3s)-Trans-Dihydroquercetin

$$$$


definition_checksum: d20f30eb42fc975acd0595cabeca069c
format: sdf
definition:
  Mrv0541 02231216032D          

 28 27  0  0  1  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -3.8743    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   -3.8743    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
    8.8539   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -3.8743    0.0000 O   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   -3.8743    0.0000 C   0  0  2  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   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   12.7283   -5.0013    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   13.5533   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 O   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -0.1618    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  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
  9 10  1  0  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
 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  1  0  0  0
 22 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
M  CHG  2  13  -1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02225

> <SMILES>
CCCCC(=O)OC[C@H](CO[P@@]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1

> <INCHI_KEY>
InChIKey=WEXRBKRFCBLWEL-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.57780056767393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
457.172165781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H36NO6PS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.03126364680507976

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MASS>
457.585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3482876681949616

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744155371477725

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
130.62489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02225

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine

$$$$


definition_checksum: 4be83c27be709761582b0f79f8c8e10d
format: sdf
definition:
  Mrv0541 02231216032D          

 50 57  0  0  0  0            999 V2000
    4.9681    8.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    9.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    9.5193    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2556   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   12.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   12.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   13.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   13.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   13.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   13.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   12.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0448   13.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311   14.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   14.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5522   13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4660   13.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260   12.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   11.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049   12.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   11.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   10.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   10.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   10.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   13.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   13.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    8.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    8.8048    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
  6  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  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
  8 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
 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  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
 26 27  1  0  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  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
 29 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
 28 37  1  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
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02226

> <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN(CCNC2=C3CCCCC3=NC3=C2C=CC=C3)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1

> <INCHI_KEY>
InChIKey=NAARZDJZGYBXKL-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75148096885187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
661.37671848

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C42H45N8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)hexyl]phenanthridin-5-ium

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.200567227194922

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
661.8603

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.887155739973847

> <JCHEM_POLAR_SURFACE_AREA>
111.55

> <JCHEM_REFRACTIVITY>
217.11959999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl}hexyl)phenanthridin-5-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium

$$$$


definition_checksum: c3e9f7c13625c6bf651eeb6da5c580db
format: sdf
definition:
  Mrv0541 02231216032D          

 11 11  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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  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
    0.7145    2.0625    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
   -0.7145   -1.2375    0.0000 O   0  0  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  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02227

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=YRPRHLNMFWDGSL-YUPRTTJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.775165123630941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.5577460573333335

> <ALOGPS_LOGS>
0.63

> <JCHEM_MASS>
162.1406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.339534065020278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.530830896203245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2232597848568982

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.6638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S)-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid

$$$$


definition_checksum: 923370f4f57f911f30df2f03703c7e9d
format: sdf
definition:
  Mrv0541 02231216032D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    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    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 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 F   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
  3  2  1  1  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
  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
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02228

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=ZCXUVYAZINUVJD-QZABAPFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.554521093080732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
182.059051667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11FO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
182.1469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61929948604601

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.021988699609969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-2fluoro-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Fluoro-2-Deoxy-Beta-D-Galactopyranose

$$$$


definition_checksum: 328aede885e97869d4ca161768342b15
format: sdf
definition:
  Mrv0541 02231216032D          

 31 33  0  0  1  0            999 V2000
    9.9002    0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -0.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292    0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7581    0.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7581    0.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726   -1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1871    0.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9015   -0.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890   -0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3140    0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6160   -0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0449   -0.6706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7986   -0.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3507   -0.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9382   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2737   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1312   -1.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5181   -2.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1711   -0.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5836   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3906   -0.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4768   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1443   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8980   -1.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0580   -2.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3044   -2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6369   -2.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7232   -1.4750    0.0000 C   0  0  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  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
 17 22  1  1  0  0  0
 22 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
 26 28  1  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 22  1  1  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02229

> <SMILES>
CSCC[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C(N)NC=N[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11-,13+,15-/m1/s1

> <INCHI_KEY>
InChIKey=SQDXXTAOGLOMRP-JJWYTCDVSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
45.86588774884497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
479.125687569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H25N7O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-1-[({[(2S,3R,4R,5R)-5-[(4S)-6-amino-4,9-dihydro-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-2-[2-(methylsulfanyl)ethyl]ethan-1-one

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-4.421626042304606

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
479.532

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.571656165604395

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7845377122770825

> <JCHEM_PKA_STRONGEST_BASIC>
6.787196114511995

> <JCHEM_POLAR_SURFACE_AREA>
214.19000000000005

> <JCHEM_REFRACTIVITY>
118.89620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-1-({[(2S,3R,4R,5R)-5-[(4S)-6-amino-1,4-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-2-[2-(methylsulfanyl)ethyl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine

$$$$


definition_checksum: eb5546b4119c9ed2208dad1fda84458f
format: sdf
definition:
  Mrv0541 02231216032D          

 20 22  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
   -0.1435    0.8555    0.0000 C   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    2.1904    0.0000 N   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
    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
   -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 N   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
   -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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 12  5  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02230

> <SMILES>
NC1=Nc2c(cnc2C(=O)N1)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,14,17-19H,2H2,(H3,12,15,16,20)/t4-,6-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=LIPPVMAGWLJAHY-VQVVZVRGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.823542136708824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
280.104578961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.7732462800415862

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
280.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.094026719194382

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.479493155148193

> <JCHEM_PKA_STRONGEST_BASIC>
8.26503775089456

> <JCHEM_POLAR_SURFACE_AREA>
157.38

> <JCHEM_REFRACTIVITY>
65.685

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin-G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Immucillin-G

$$$$


definition_checksum: c0f030d9b817b38d7ae1be5a76ea9ec6
format: sdf
definition:
  Mrv0541 02231216032D          

  8  8  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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02232

> <SMILES>
OC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

> <INCHI_KEY>
InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.6922836378677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
110.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
110.1106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794732100904419

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342309260967141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287220763519362

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dihydroxybenzene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Dihydroxybenzene

$$$$


definition_checksum: 5102bf3cfdecada6be710f91b466fe67
format: sdf
definition:
  Mrv0541 02231216032D          

 10  9  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   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
    3.9039    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  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
  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
  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>
DB02233

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=OLUWXTFAPJJWPL-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.548284196607096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-hydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.8659076406581523

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MASS>
147.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84390115987971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4582763951696154

> <JCHEM_PKA_STRONGEST_BASIC>
9.526513736833133

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
36.152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-D-norleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-D-Norleucine

$$$$


definition_checksum: 30efff3e1eeec0da02638809fb4c3816
format: sdf
definition:
  Mrv0541 02231216032D          

  6  5  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
    1.2375    0.7145    0.0000 S   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 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
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02234

> <SMILES>
CCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)

> <INCHI_KEY>
InChIKey=VFIZBHJTOHUOEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.963902662736267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
104.040818956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6664904853333334

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
104.174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.591024980710396

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
39.777100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylisothiourea

$$$$


definition_checksum: facd1ee2b971d96ef734210f9d7e2c9f
format: sdf
definition:
  Mrv0541 02231216042D          

 10  9  0  0  1  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 S   0  0  2  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  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
  2  1  1  1  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  1  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>
DB02235

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1

> <INCHI_KEY>
InChIKey=QEFRNWWLZKMPFJ-KNODYTOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.07315468089688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-[(S)-methanesulfinyl]butanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903274

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
165.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965946301604

> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
39.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfoxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methionine Sulfoxide

$$$$


definition_checksum: c54b29e85dc163f42021110e2dd83c92
format: sdf
definition:
  Mrv0541 02231216042D          

 18 18  0  0  1  0            999 V2000
    3.1475    2.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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  6  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
 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
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  CHG  2  12  -1  13  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02236

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=OBQMLSFOUZUIOB-DOAVWBMOSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.412346231089437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
284.040951914

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C7H13N2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-4.650616976017662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
284.1605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.245768050847792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255744528280514

> <JCHEM_PKA_STRONGEST_BASIC>
8.141960108603826

> <JCHEM_POLAR_SURFACE_AREA>
177.23

> <JCHEM_REFRACTIVITY>
53.051399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycinamide Ribonucleotide

$$$$


definition_checksum: 309b0c32a07fea20172fc893ba3d15e9
format: sdf
definition:
  Mrv0541 02231216042D          

 45 48  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
  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  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  6  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  1  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02237

> <SMILES>
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=LUEWUZLMQUOBSB-OUBHKODOSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
62.200810666962994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
666.221858406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H42O21

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6S)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
666.5777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867979094355295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191626386596173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853222270648764

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maltotetraose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Maltotetraose

$$$$


definition_checksum: dd83ed57168d00e8809d90ef847c6567
format: sdf
definition:
  Mrv0541 02231216042D          

  9  8  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 S   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
    3.9039    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
    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  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
  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02238

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.212411248449214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
148.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
1.1240172496666667

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
148.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.823095177292476

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303792429217063

> <JCHEM_PKA_STRONGEST_BASIC>
-9.673901775734686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
35.0709

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Methylsulfanyl)-2-Oxobutanoic Acid

$$$$


definition_checksum: f77a1c3f63f39f3e4bbd871451e12dfe
format: sdf
definition:
  Mrv0541 02231216042D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   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
    0.5230    1.9520    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
    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 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  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
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02239

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22670437406872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
116.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxopentanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.06885744466666677

> <ALOGPS_LOGS>
0.08

> <JCHEM_MASS>
116.1152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.60659045342587

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.321649025460527

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2827110371620964

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.0881

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laevulinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Laevulinic Acid

$$$$


definition_checksum: d75cf2ffdb4f2f29775d27f8d19e046c
format: sdf
definition:
  Mrv0541 02231216042D          

 30 32  0  0  1  0            999 V2000
   -1.7329    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    3.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.2550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1279    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    2.8518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    1.2927    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  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 14  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  1  6  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
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02240

> <SMILES>
ClCCN(CCCl)CCC[C@H](C)\N=C1/C2=CC=C(Cl)C=C2NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=UKOBAUFLOGFCMV-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98784020818775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
467.129795654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28Cl3N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S)-4-{[(9E)-6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.9235114473333335

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
468.847

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.517554255180627

> <JCHEM_PKA_STRONGEST_BASIC>
9.253157116394013

> <JCHEM_POLAR_SURFACE_AREA>
36.86

> <JCHEM_REFRACTIVITY>
127.91799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S)-4-{[(9E)-6-chloro-2-methoxy-10H-acridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine

$$$$


definition_checksum: 6d926100f2ff5494dbd4510ed047edb5
format: sdf
definition:
  Mrv0541 02231216042D          

 34 38  0  0  1  0            999 V2000
   -1.0700   -2.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2415   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    0.1512    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 N   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    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  1  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 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  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
 18 19  1  0  0  0  0
 19 20  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 14 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02241

> <SMILES>
OO[C@@]1(CC2=CC=C(O)C=C2)N=C2N(C=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1

> <INCHI_KEY>
InChIKey=HOSWCJDTHOAORT-AREMUKBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.928597393993144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
455.148120797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H21N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.623203188

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
455.462

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.640308234146227

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948860266340485

> <JCHEM_PKA_STRONGEST_BASIC>
1.037417762896743

> <JCHEM_POLAR_SURFACE_AREA>
114.94999999999999

> <JCHEM_REFRACTIVITY>
125.51430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

$$$$


definition_checksum: c70ff03716c3c0d7db48352256357ae4
format: sdf
definition:
  Mrv0541 02231216042D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   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
    0.7145    3.7125    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    2.0625    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
    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  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
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02242

> <SMILES>
OC(=O)CCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)

> <INCHI_KEY>
InChIKey=HJZLEGIHUQOJBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06857393193232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-cyclohexylpropanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.523326651333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
156.2221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.00411276907612

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.022

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanepropanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexane Propionic Acid

$$$$


definition_checksum: b0be397c85ec09c37a07e3c9e7969f48
format: sdf
definition:
  Mrv0541 02231216042D          

 41 44  0  0  1  0            999 V2000
    0.9845   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -4.3361    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
    0.9845   -2.9329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -3.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -4.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.8416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -1.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -2.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.4384    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  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  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  1  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
 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
 19 24  1  0  0  0  0
 22 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
 25 30  1  0  0  0  0
  4 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
 33 35  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02243

> <SMILES>
CCC[C@H](\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](NC(=O)N1CCC(CC1)N1CCOCC1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m1/s1

> <INCHI_KEY>
InChIKey=OFBHNKJTHNHXQT-OIWPGSPOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.75667149430598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
582.287591164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H42N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-{[(E)-[4-(morpholin-4-yl)piperidin-1-yl]carbonyl]amino}-3-phenylpropanamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.789316602999999

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
582.754

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.90026068783407

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.90845526125656

> <JCHEM_PKA_STRONGEST_BASIC>
7.383022645435197

> <JCHEM_POLAR_SURFACE_AREA>
108.05000000000001

> <JCHEM_REFRACTIVITY>
160.60359999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-[(E)-[4-(morpholin-4-yl)piperidin-1-yl]carbonylamino]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide

$$$$


definition_checksum: d09d5bbe709bfcd923f3c5a1c5598586
format: sdf
definition:
  Mrv0541 02231216042D          

 11 12  0  0  0  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 C   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
    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  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02245

> <SMILES>
NC1=NC2=C(CC=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

> <INCHI_KEY>
InChIKey=LOSIULRWFAEMFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906482408169788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
150.054160834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3H,4H,5H-pyrrolo[2,3-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.0636045823333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
150.138

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.554139311750918

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208927216739854

> <JCHEM_PKA_STRONGEST_BASIC>
3.439946798539723

> <JCHEM_POLAR_SURFACE_AREA>
79.84

> <JCHEM_REFRACTIVITY>
47.817600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-deazaguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Deazaguanine

$$$$


name: KCP
definition_checksum: ae0877a6fc7065e920c0ae4626281d75
format: sdf
definition:
KCP
  Mrv0541 02231216042D          

 25 26  0  0  0  0            999 V2000
   -1.6668    0.4742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    2.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    3.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    0.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4293   -0.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8418   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -2.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 25  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  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  2  0  0  0  0
 19 23  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02247

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)[C@@]1([H])NC(C(O)=O)=C(C)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=JRYZEMHNDUZNMI-RYUDHWBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67975773976622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
356.050063012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.022630663666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
356.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.334168762848942

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6170366489162387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8744356941448727

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
85.94560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydrolyzed Cephalothin

$$$$


definition_checksum: 05d94504fb2c4b73e2ec607c1a0964a7
format: sdf
definition:
  Mrv0541 02231216042D          

 13 13  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    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
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02248

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
InChIKey=PZCKFQRRNSACOM-LMVFSUKVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.64893029092586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
209.035793157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-1.7594809300523466

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
209.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.382395773520121

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.902507044113965

> <JCHEM_PKA_STRONGEST_BASIC>
5.913762316153055

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
42.41120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid

$$$$


definition_checksum: 3211004aae99b9d2e2a9eddb583ae63f
format: sdf
definition:
  Mrv0541 02231216042D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02249

> <SMILES>
CCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.273253128595222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethan-1-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2087446223333338

> <ALOGPS_LOGS>
0.81

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121339814875743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457259649733503

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.053399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxyethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Ethoxyethanol

$$$$


definition_checksum: aa24f066882aa619c7a3ff82e501179f
format: sdf
definition:
  Mrv0541 02231216042D          

 38 46  0  0  1  0            999 V2000
   -0.2318   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -6.4950    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8011   -5.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -6.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -5.6456    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0271   -4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -3.2247    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -2.0708   -3.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.0741    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8448   -4.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -4.8599    0.0000 Cu  0  0  2  0  0  0  0  0  0  0  0  0
   -2.5122   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -0.5915    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.1851   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    1.8293    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0977    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.7868    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1084    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.6340    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1958   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.5977    0.0000 Cu  0  0  1  0  0  0  0  0  0  0  0  0
   -0.3299   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -2.7151    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  1  0  0  0
  4  5  1  0  0  0  0
  6  5  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  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 15 13  1  1  0  0  0
  3 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  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
 22 21  1  6  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  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 36 33  1  6  0  0  0
 22 36  1  0  0  0  0
 26 36  1  0  0  0  0
 29 36  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  2  0  0  0  0
 17 38  1  0  0  0  0
M  CHG  2  10   1  22   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02250

> <SMILES>
C(C1=CC=C(C[N@+]23CC[N@@]4CCC[N@]5CC[N@](CCC2)[Cu@@]345)C=C1)[N@+]12CC[N@@]3CCC[N@]4CC[N@](CCC1)[Cu@@]234

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;2*+4

> <INCHI_KEY>
InChIKey=FXKCQEUBRKEWMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.86635396688132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
622.259395734

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C28H48Cu2N8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,8S,11S,15R)-1-({4-[(1S,4S,8S,11S,15R)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium-1-ylmethyl]phenyl}methyl)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-7.14434838294349

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
623.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.621815853329096

> <JCHEM_PKA_STRONGEST_BASIC>
5.407013267791988

> <JCHEM_POLAR_SURFACE_AREA>
19.440000000000005

> <JCHEM_REFRACTIVITY>
151.41739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cu-bicyclam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cu-Bicyclam

$$$$


name: OSB
definition_checksum: dbaf3b75cd98f2b084968b91b3237067
format: sdf
definition:
OSB
  Mrv0541 02231216042D          

 16 16  0  0  0  0            999 V2000
   -1.7771    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02251

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=YIVWQNVQRXFZJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.23485677124057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
222.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-carboxypropanoyl)benzoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.0133389896666665

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MASS>
222.1941

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595760241001752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.418431058331099

> <JCHEM_PKA_STRONGEST_BASIC>
-7.57018002288234

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
54.61030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-succinylbenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Succinylbenzoate

$$$$


definition_checksum: a224157ba6e42977b200e4ec4e69f6fc
format: sdf
definition:
  Mrv0541 02231216042D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 I   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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02252

> <SMILES>
IC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
InChIKey=SNHMUERNLJLMHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.218248111981637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
203.94359358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5I

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iodobenzene

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9021902943333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
204.0084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.420500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodophenyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iodophenyl

$$$$


definition_checksum: c78ef11102fe2dbb0be96781a870b935
format: sdf
definition:
  Mrv0541 02231216042D          

 32 32  0  0  1  0            999 V2000
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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    3.3000    0.0000 C   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
    4.2868    2.4750    0.0000 C   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
    2.8579    2.4750    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
    2.1434    2.0625    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
    2.1434   -0.4125    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  1  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  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
  2  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
  8 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
 14 15  1  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02253

> <SMILES>
OC\C(C)=C\C=C\C(\C)=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1

> <INCHI_KEY>
InChIKey=FNAJVVMDXCOSFY-VFGOXHQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.25996441819041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.318480588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H42O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
5.902959882666668

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
434.6533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904463664036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
149.43130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol

$$$$


definition_checksum: 337e3113150aba0875964934e8bf8aad
format: sdf
definition:
  Mrv0541 02231216042D          

 25 26  0  0  0  0            999 V2000
    1.1240   -4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -3.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -3.4819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -3.0694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3196   -4.1964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -2.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -3.2044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.1359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.1058    0.0000 F   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  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  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  3   8  -1   9  -1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02254

> <SMILES>
CC1=C(CCOP([O-])([O-])=O)SC=[N+]1CC1=CN=C(N=C1N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1

> <INCHI_KEY>
InChIKey=ZIBIECXVPMYJCV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28895190485815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.034721741

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C12H13F3N4O4PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.4539237344288027

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
397.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.68256485087331

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7105769170724305

> <JCHEM_PKA_STRONGEST_BASIC>
0.7082212961250345

> <JCHEM_POLAR_SURFACE_AREA>
128.1

> <JCHEM_REFRACTIVITY>
83.03940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FTP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoro-thiamin phosphate

$$$$


name: GM6
definition_checksum: 357762bd900bcfb6b080fd71786aebcd
format: sdf
definition:
GM6
  Mrv0541 02231216042D          

 30 31  0  0  0  0            999 V2000
   -4.4395    1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.5419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9289    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    0.2301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6914    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716   -0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.6715    0.0000 H   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 25  1  1  0  0  0
  6 29  1  1  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 15  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  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
 19 24  1  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02255

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

> <INCHI_KEY>
InChIKey=NITYDPDXAAFEIT-DYVFJYSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04386371485629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
388.211055404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1458382116666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
388.4607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.8678822336406

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899378355178424

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7095274488161155

> <JCHEM_POLAR_SURFACE_AREA>
123.32

> <JCHEM_REFRACTIVITY>
105.17070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GM6001

$$$$


definition_checksum: fed1d006552f2fdb14db15109a1f1ce3
format: sdf
definition:
  Mrv0541 02231216042D          

 16 17  0  0  1  0            999 V2000
    0.0000    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  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 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 C   0  0  0  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
    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
  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
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02256

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8-/m0/s1

> <INCHI_KEY>
InChIKey=MXHRCPNRJAMMIM-BBVRLYRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.16299877379585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.074621504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.514604078666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
228.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907903439872065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705729612726527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835884997945

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
51.05489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyuridine

$$$$


definition_checksum: 7239642eedc538f6675dcbdae29c5070
format: sdf
definition:
  Mrv0541 02231216042D          

 12 11  0  0  0  0            999 V2000
    1.0462   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -1.4290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -0.7146    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
  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
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02257

> <SMILES>
CC(=O)N(Br)CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=DPNUMPJWOVYEOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.248476769767677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.940171562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9BrNO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(N-bromoacetamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.7080129349999998

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
261.996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513578552216842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.489036628501112

> <JCHEM_PKA_STRONGEST_BASIC>
-4.59139478520821

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
44.463

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-bromoacetamido)ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Bromoacetyl-Aminoethyl Phosphate

$$$$


definition_checksum: 17c14608bca0603470bc77c5323b3f7d
format: sdf
definition:
  Mrv0541 02231216042D          

 30 33  0  0  0  0            999 V2000
   -3.6704    0.1433    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
   -3.1401   -0.7752    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    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
   -1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.6817    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 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
   -2.1434   -1.2375    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
    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 N   0  0  0  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
    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 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
    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 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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02258

> <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=N/O)\C1=CC=C2C=C(C=CC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-

> <INCHI_KEY>
InChIKey=RNZIUDLOJHVHLZ-VYIQYICTSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.83539409243324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
401.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H27NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.3854099515213685

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MASS>
401.4975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.54521185436802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0286921493104

> <JCHEM_PKA_STRONGEST_BASIC>
2.9333594890014894

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
119.6912

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SR11254

$$$$


definition_checksum: d43da8f148050c69daf32ea9a1812895
format: sdf
definition:
  Mrv0541 02231216042D          

 36 39  0  0  0  0            999 V2000
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   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.2669    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   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
   -0.1435   -0.0305    0.0000 O   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 C   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
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    2.7845    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990    0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694   -0.3960    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
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 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
  7 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02259

> <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)

> <INCHI_KEY>
InChIKey=VSYGXLAJQDAWCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
58.47818380193056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
655.892217614

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H18Br2N2O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.641441954666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
658.336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.30711583028166

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.107735752365441

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4645696305673574

> <JCHEM_POLAR_SURFACE_AREA>
156.76999999999998

> <JCHEM_REFRACTIVITY>
141.3649

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide

$$$$


name: 4OX
definition_checksum: 52fe28c7eb74da2462dc0d8444f4a2b7
format: sdf
definition:
4OX
  Mrv0541 02231216052D          

 15 14  0  0  0  0            999 V2000
   -1.0704   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9309    0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3586   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02260

> <SMILES>
OC(=O)CCCCCC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
InChIKey=XTQIBFVBYWIHIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5148624475965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
216.099773622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxodecanedioic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.0897112973333334

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
216.231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.909826477257549

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3077458261688895

> <JCHEM_PKA_STRONGEST_BASIC>
-7.356576829685785

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
51.784400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxosebacic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Oxosebacic Acid

$$$$


definition_checksum: acac80c5e2732cbad828e873c9b69efb
format: sdf
definition:
  Mrv0541 02231216052D          

 35 34  0  0  1  0            999 V2000
   14.1355   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5671   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9960   -8.1612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   31.2828   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   -8.5737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4098   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  CHG  2  23  -1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02261

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1

> <INCHI_KEY>
InChIKey=HVAUUPRFYPCOCA-AREMUKBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.087264968916976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
523.363789599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H54NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(S)-((2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.014663483194923

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MASS>
523.6832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607605084153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140951302162491

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
151.67059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(S)-((2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Platelet Activating Factor

$$$$


definition_checksum: 3a7765618bc9b06187c90cfc7da9d0fb
format: sdf
definition:
  Mrv0541 02231216052D          

 11 11  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   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 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
    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 O   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  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02262

> <SMILES>
OC(=O)C1=CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

> <INCHI_KEY>
InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.461411040975763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
156.017106626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.227664501

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
156.0963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.719801177776969

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8272668275049813

> <JCHEM_PKA_STRONGEST_BASIC>
-6.031557162371242

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
33.27460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orotic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Orotic Acid

$$$$


definition_checksum: 5b8ad4f3e84031d59f1d75247f4af0d8
format: sdf
definition:
  Mrv0541 02231216052D          

 10  9  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  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
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   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
    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
  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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02263

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=LXJXRIRHZLFYRP-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.543230752495123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.998024468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8009217683333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
170.0578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.423410972998963

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3972513038135128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7612158010186443

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.331

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glyceraldehyde-3-Phosphate

$$$$


definition_checksum: da87b5114e8599062d8868b2b0454559
format: sdf
definition:
  Mrv0541 02231216052D          

 17 17  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  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  2  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
    0.0000    2.4750    0.0000 S   0  0  0  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
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    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  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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02264

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3-,4+,6+/m1/s1

> <INCHI_KEY>
InChIKey=COJBCAMFZDFGFK-SZXBDDMQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60794989252462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
273.99946723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.502545808905509

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MASS>
274.203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.772656039970487

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1378794375062427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7208123506013786

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
45.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O2-sulfo-glucuronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O2-Sulfo-Glucuronic Acid

$$$$


definition_checksum: cf9eac0c26dafbb9ba80f990deccdb24
format: sdf
definition:
  Mrv0541 02231216052D          

  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 Si  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
    1.6500    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
  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
  3  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02265

> <SMILES>
CC[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3

> <INCHI_KEY>
InChIKey=UKAJDOBPPOAZSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.432849979183644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
102.086476981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14Si

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyltrimethylsilane

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.5069999999999997

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
102.2502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.9942

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl-trimethyl-silane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl-Trimethyl-Silane

$$$$


name: FLF
definition_checksum: d7eb23420aed7ee12ebd46bc1cdf39b6
format: sdf
definition:
FLF
  Mrv0541 02231216052D          

 20 21  0  0  0  0            999 V2000
   -1.7565    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -0.2923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.1366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02266

> <SMILES>
OC(=O)C1=CC=CC=C1NC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

> <INCHI_KEY>
InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.670407704082923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
281.066363184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10F3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.2486029809999994

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
281.2299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.531634709985443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.878311076295253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1355613140048764

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.77410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flufenamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flufenamic Acid

$$$$


definition_checksum: 5efc744473fc7faf0b0e485f196b0344
format: sdf
definition:
  Mrv0541 02231216052D          

 20 19  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  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  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02267

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=KDZOASGQNOPSCU-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.51798472013302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
290.122634328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-5.797998694414509

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
290.2731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2348188658612775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1364394242772287

> <JCHEM_PKA_STRONGEST_BASIC>
12.386778740975123

> <JCHEM_POLAR_SURFACE_AREA>
185.82999999999996

> <JCHEM_REFRACTIVITY>
75.31159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argininosuccinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argininosuccinate

$$$$


name: ST3
definition_checksum: cd35ca107a39ee7d1bf632912b8a656f
format: sdf
definition:
ST3
  Mrv0541 02231216052D          

 14 14  0  0  0  0            999 V2000
    1.7530    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.8944    0.0000 C   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  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  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
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02268

> <SMILES>
CC(=O)NC1=C(N)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=MJMLUICFHWSBQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.145401636118113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
194.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-acetamidobenzoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.03961313733333341

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
194.1873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.501415676655284

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861361805388024

> <JCHEM_PKA_STRONGEST_BASIC>
2.4301567509799655

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
52.8776

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-acetamidobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Acetylamino)-3-Amino Benzoic Acid

$$$$


definition_checksum: 5e3bf9648561d9f5023ac05fbc39ca92
format: sdf
definition:
  Mrv0541 02231216052D          

 41 45  0  0  0  0            999 V2000
   -4.7534    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.8744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0554    2.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   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
   -1.8659    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   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
    0.6411   -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 C   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
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   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   -1.5229    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
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    2.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    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
  2  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  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  2  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  2  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
 22 27  1  0  0  0  0
 19 28  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  8 40  1  0  0  0  0
 40 41  2  0  0  0  0
  5 41  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02269

> <SMILES>
C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1

> <INCHI_KEY>
InChIKey=UFKJQTGPBFWMGT-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.14176459725045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
546.286900421

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C34H36N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.2859221421949214

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
546.6819

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.733603537540816

> <JCHEM_PKA_STRONGEST_BASIC>
11.49256831522356

> <JCHEM_POLAR_SURFACE_AREA>
93.13

> <JCHEM_REFRACTIVITY>
187.48859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02269

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium

$$$$


name: DST
definition_checksum: 87a031d5d2d7b427ff097f2f1245c65a
format: sdf
definition:
DST
  Mrv0541 02231216052D          

 14 13  0  0  0  0            999 V2000
   -3.1910    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.0466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.0466    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6349   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.4591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.7785    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
  2  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
  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
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02270

> <SMILES>
CC(C)CCS[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=UWSFTDFHOGCIEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.508458141855748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
263.998631894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14O6P2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3-methylbutyl)sulfanyl]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
1.0419206146666666

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
264.174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3837643349615054

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0444466497340166

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
54.928200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(3-methylbutyl)sulfanylphosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethylallyl S-Thiolodiphosphate

$$$$


definition_checksum: 06bcc0fddbe450bab6472ef191894726
format: sdf
definition:
  Mrv0541 02231216052D          

 64 66  0  0  1  0            999 V2000
  -25.1960    6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4662    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7681    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0383    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3403    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6105    7.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9124    6.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1826    7.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4845    6.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7547    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0566    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3268    6.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6287    6.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8989    6.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8672    7.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2008    6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4710    6.7939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7730    6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0431    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3451    6.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6153    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5835    7.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172    6.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874    6.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893    6.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7595    6.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7278    7.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614    6.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0931    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469    5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163    7.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    6.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    6.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    6.8488    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7892    6.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    7.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    7.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    6.7939    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1857    6.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    7.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    6.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    6.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8540    6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    5.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7657    5.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4594    4.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    5.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1993    4.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    5.2329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    5.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    6.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    5.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    5.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    7.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    7.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    6.9109    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
 11 12  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
 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
 19 20  1  0  0  0  0
 20 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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  6  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 46 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02271

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29+,30-,31+,35+/m0/s1

> <INCHI_KEY>
InChIKey=JKWHUJMJVNMKEF-QNHLWXDRSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
98.83325391184879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
991.329223883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H64N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-1.3417431169663547

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
991.916

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
232.41240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(2-Oxo)Pentadecylcoa

$$$$


definition_checksum: a208aaf8cceced73b959a59911c0505c
format: sdf
definition:
  Mrv0541 02231216052D          

 16 16  0  0  0  0            999 V2000
    2.6329    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  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
   -0.1467    3.1768    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  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  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
  9 11  2  0  0  0  0
  6 12  4  0  0  0  0
  3 12  4  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
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02272

> <SMILES>
NCc1ncc(CCC(O)=O)c1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5H,1-4,11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=YPHQRHBJEUDWJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.10538217791417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
225.087531914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(aminomethyl)-4-(carboxymethyl)pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-3.40125181003661

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
225.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.03892648051831

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.921467648281448

> <JCHEM_PKA_STRONGEST_BASIC>
8.446991042899773

> <JCHEM_POLAR_SURFACE_AREA>
113.51000000000002

> <JCHEM_REFRACTIVITY>
54.725500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphobilinogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Porphobilinogen

$$$$


definition_checksum: e00dd858fd63fc5bc79b0f0f16353beb
format: sdf
definition:
  Mrv0541 02231216052D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    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
    3.9039    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    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 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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02273

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1

> <INCHI_KEY>
InChIKey=XSNQECSCDATQEL-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.92493071339919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2,6-dimethyloct-7-en-2-ol

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.8192107440000003

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
156.2652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530762112910292

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544446518130385

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.587599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-7-octen-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Dimethyl-7-Octen-2-Ol

$$$$


definition_checksum: 5cc131a2f23a699ad08f9a91c02e20aa
format: sdf
definition:
  Mrv0541 02231216052D          

 13 12  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   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
    3.7125    1.3184    0.0000 O   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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   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 C   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
  1  2  1  0  0  0  0
  2  3  1  1  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  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02274

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=GUAHPAJOXVYFON-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758484801231276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-8-amino-7-oxononanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.3484309149644158

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
187.2362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49687458848288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4482425387661815

> <JCHEM_PKA_STRONGEST_BASIC>
8.081666960488757

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
48.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-8-amino-7-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Keto-8-Aminopelargonic Acid

$$$$


definition_checksum: d86c9ef0656f5975a658db0d8bfdb371
format: sdf
definition:
  Mrv0541 02231216052D          

 19 20  0  0  1  0            999 V2000
   -1.3222   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.4672    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  1  6  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  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02275

> <SMILES>
NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m1/s1

> <INCHI_KEY>
InChIKey=MONOYMGQJZJGBR-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.454093672558948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
261.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.316614733893173

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
261.2765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.393785009601302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.202682138860752

> <JCHEM_PKA_STRONGEST_BASIC>
7.338985789528011

> <JCHEM_POLAR_SURFACE_AREA>
92.82999999999998

> <JCHEM_REFRACTIVITY>
70.8384

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4H-imidazol-1-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde

$$$$


name: MLN
definition_checksum: 94d293246ce0a5e8a4c2828f5b07522b
format: sdf
definition:
MLN
  Mrv0541 02231216052D          

 32 32  0  0  0  0            999 V2000
    3.9651    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    1.8562    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6796    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2506   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.8562    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.0857    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  6  0  0  0
  7 12  2  0  0  0  0
  7 13  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
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  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
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  28   1  29  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02276

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CCCC)OP(O)(O)=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=HARXAJAHMRMERT-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2994107892724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
445.161401399

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N3O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.9081414216666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
445.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.453616503263105

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.419601174322331

> <JCHEM_PKA_STRONGEST_BASIC>
-5.427423487982708

> <JCHEM_POLAR_SURFACE_AREA>
170.78

> <JCHEM_REFRACTIVITY>
110.01169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide

$$$$


name: 446816
definition_checksum: f0b827697c14d89d8f42c03af82cad90
format: sdf
definition:
446816
  Mrv0541 02231216052D          

 21 22  0  0  0  0            999 V2000
    1.6991    4.1420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -0.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    0.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02277

> <SMILES>
CN1N=C(C=C1NC(=O)NC1=CC=C(Cl)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

> <INCHI_KEY>
InChIKey=FWIJKWMXNHRSRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.286082651456617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
306.124738957

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chlorophenyl)urea

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.1707575

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
306.791

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.69896339233789

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613581279941368

> <JCHEM_PKA_STRONGEST_BASIC>
2.2952530494139243

> <JCHEM_POLAR_SURFACE_AREA>
58.95

> <JCHEM_REFRACTIVITY>
97.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-(4-chlorophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea

$$$$


name: ROI
definition_checksum: 22f17907f00d46ec39eaedea84d91683
format: sdf
definition:
ROI
  Mrv0541 02231216052D          

 15 16  0  0  0  0            999 V2000
   -0.9910   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  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
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02278

> <SMILES>
CC1(C)NC2=C(N=C1O)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

> <INCHI_KEY>
InChIKey=JMLQSLXEUWNWFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.02634354405014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
209.091274621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-hydroxy-7,7-dimethyl-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.39677714799999997

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
209.2052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.542595798482482

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.796631948141235

> <JCHEM_PKA_STRONGEST_BASIC>
3.7711877246020435

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
62.0976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-hydroxy-7,7-dimethyl-3,8-dihydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin

$$$$


definition_checksum: 5fe62ecb9bf22406c242f9d188d07d93
format: sdf
definition:
  Mrv0541 02231216052D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    0.0000 O   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 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  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  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02279

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

> <INCHI_KEY>
InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.07462988852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
150.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-phenylacetic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.4904874796666667

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
150.1314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6860857287720954

> <JCHEM_PKA_STRONGEST_BASIC>
-9.541268827596856

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
38.255700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoylformic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzoylformic Acid

$$$$


definition_checksum: d8214240f237774f31a24160699f8754
format: sdf
definition:
  Mrv0541 02231216052D          

 11 11  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  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
    0.0000    3.3000    0.0000 O   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
    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
  2  1  1  1  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  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02280

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.656944642404085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
152.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.568490699995834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
38.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-mandelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Mandelic Acid

$$$$


definition_checksum: 306fdd9b0784f82b774b14a1ecf39a78
format: sdf
definition:
  Mrv0541 02231216052D          

 19 21  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   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
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    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  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  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
 11  7  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
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02281

> <SMILES>
Nc1ncnc2c(nnc12)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H2,11,13)/t3-,7-,8+,9-/m0/s1

> <INCHI_KEY>
InChIKey=OLDFCABASJKCEZ-IGPDFVGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.750079659028007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.088928897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2-{7-aminopyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.8431970963333333

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
266.2334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.955342152478583

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575467899008927

> <JCHEM_PKA_STRONGEST_BASIC>
0.9105399176075959

> <JCHEM_POLAR_SURFACE_AREA>
147.5

> <JCHEM_REFRACTIVITY>
63.514500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formycin

$$$$


definition_checksum: 528250259609c5de6869f41048809711
format: sdf
definition:
  Mrv0541 02231216052D          

 20 22  0  0  1  0            999 V2000
   -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 S   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
   -0.3984    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
  4  3  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
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  6 11  1  1  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
 11 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02282

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=WUUGFSXJNOTRMR-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.303443103011862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
297.089560061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15N5O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.6084927256666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
297.334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012986053756393

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.471831351439768

> <JCHEM_PKA_STRONGEST_BASIC>
4.98844821709019

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
74.02919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Deoxy-5'-Methylthioadenosine

$$$$


name: 171
definition_checksum: 4501a52b8826c4b1d8fdd7e1e4064ee9
format: sdf
definition:
171
  Mrv0541 02231216052D          

 13 13  0  0  0  0            999 V2000
   -2.5785    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.0947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    0.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.7303    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  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
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02283

> <SMILES>
OS(=O)(=O)CCNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

> <INCHI_KEY>
InChIKey=IAVHKMVGTPXJIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.828945586454246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
201.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phenylamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.06766375490065939

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
201.243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0952905889190196

> <JCHEM_PKA_STRONGEST_BASIC>
4.657505179274744

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.938100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(phenylamino)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenylamino-Ethanesulfonic Acid

$$$$


definition_checksum: 9bc87fa9bf80a20639d09c096a48af9f
format: sdf
definition:
  Mrv0541 02231216062D          

 42 46  0  0  0  0            999 V2000
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -2.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -5.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.1998    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  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 14 13  1  4  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 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 11 37  4  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
 40 42  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02285

> <SMILES>
CC1=C(CCC(O)=O)\C2=C\c3nc(C=C4N=C(C=C5N\C(=C/C1=N2)C(C=C)=C5C)C(C=C)=C4C)c(C)c3CCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
65.750770357571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
561.250180564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H33N4O4

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
6.61206887919084

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
561.6502

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.728540918285681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.243614674434135

> <JCHEM_PKA_STRONGEST_BASIC>
4.9769445630706866

> <JCHEM_POLAR_SURFACE_AREA>
129.06

> <JCHEM_REFRACTIVITY>
162.05350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Protoporphyrin Ix

$$$$


definition_checksum: 5fe9267491836262482eca2181bbe29f
format: sdf
definition:
  Mrv0541 02231216062D          

 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
    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
    2.6378   -2.3479    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
    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  4  0  0  0  0
  6  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  1  0  0  0  0
 11 13  4  0  0  0  0
  4 13  4  0  0  0  0
  7 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>
DB02286

> <SMILES>
N[C@@H](Cc1cnc2cccc(N)c12)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.107259156698323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
218.092951643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N3O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.220115133659386

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
218.2319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2005987691810565

> <JCHEM_PKA_STRONGEST_BASIC>
9.325464221830826

> <JCHEM_POLAR_SURFACE_AREA>
102.22999999999999

> <JCHEM_REFRACTIVITY>
59.39500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(4-aminoindol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(4-Amino-1h-Indol-3-Yl)Propanoic Acid

$$$$


name: 122
definition_checksum: f522757e166a332643d1d5faa12200db
format: sdf
definition:
122
  Mrv0541 02231216062D          

 19 21  0  0  0  0            999 V2000
    1.9586    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    1.2788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    0.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    1.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  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
  4 10  1  0  0  0  0
  5  6  1  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  2  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 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  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02287

> <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=C(N2)C1=CC=CC=C1O

> <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)/p+1

> <INCHI_KEY>
InChIKey=URJKRCBBKTXOHS-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55597846119962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.108936058

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H13N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxyphenyl)-1H-1,3-benzodiazol-6-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.4467355360667502

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
253.2792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.552704718917306

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.091864627491729

> <JCHEM_PKA_STRONGEST_BASIC>
11.546448311038398

> <JCHEM_POLAR_SURFACE_AREA>
100.52

> <JCHEM_REFRACTIVITY>
94.5235

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-(2-hydroxyphenyl)-3H-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-Phenyl)-3h-Benzoimidazole-5-Carboxamidine

$$$$


name: 334
definition_checksum: 0b365a04192d2790bb5126623dfed628
format: sdf
definition:
334
  Mrv0541 02231216062D          

 21 23  0  0  0  0            999 V2000
    1.3542    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.9342    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.7132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.7132    0.0000 Br  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
  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 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02288

> <SMILES>
CC1=CC(Br)=C([O-])C(=C1)C1=NC2=CC(=CC=C2N1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=XKCHOMIJYLHXLI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.097117563281344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
344.027273705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13BrN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzen-1-olate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.8940765229918686

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
345.194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.644951955465935

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.677683818402828

> <JCHEM_PKA_STRONGEST_BASIC>
10.596133855740169

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
117.7378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9334

$$$$


definition_checksum: c4a50105907e6216681049d2484dba47
format: sdf
definition:
  Mrv0541 02231216062D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    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    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  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
    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
  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02289

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=JINBYESILADKFW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.47937151561501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.021857653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopropanedioic acid

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-3.4290208572044985

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
119.0761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6755223055219526

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.45162167120244945

> <JCHEM_PKA_STRONGEST_BASIC>
8.495965759301432

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
21.983500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopropanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminopropanedioic Acid

$$$$


definition_checksum: a953a2ef50dc5e302f9e7cde2dc72c0f
format: sdf
definition:
  Mrv0541 02231216062D          

 29 30  0  0  1  0            999 V2000
   -3.9808   -5.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -5.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -4.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097   -4.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -4.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -4.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1537   -3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -3.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.8326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.5118    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  1  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  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
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02290

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=KPHFGOGGKPGLTM-LKEWCRSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94181507026803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
440.094444046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N4O11P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
440.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767468397869223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637763100072497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
101.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02290

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

$$$$


name: 667
definition_checksum: 196bb3052a70790adbc463ea003a7c22
format: sdf
definition:
667
  Mrv0541 02231216062D          

 21 23  0  0  0  0            999 V2000
    3.0409   -0.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -2.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -1.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02292

> <SMILES>
NS(=O)(=O)OC1=CC=C2C3=C(CCCCC3)C(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

> <INCHI_KEY>
InChIKey=DSLPMJSGSBLWRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.666636676571233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.067093285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-oxo-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-3-yl sulfamate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.9945301869999998

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
309.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.648181432368675

> <JCHEM_PKA_STRONGEST_BASIC>
-5.964509624413918

> <JCHEM_POLAR_SURFACE_AREA>
95.69000000000001

> <JCHEM_REFRACTIVITY>
75.6966

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxo-7H,8H,9H,10H,11H-cyclohepta[c]chromen-3-yl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate

$$$$


definition_checksum: 2542cbc81a6c07a03e04c02e3c594022
format: sdf
definition:
  Mrv0541 02231216062D          

 59 58  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  1  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  2  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
   30.5171   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    9.3690    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   31.3421    9.3690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.6921    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    7.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737    5.6565    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   27.9612    6.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7862    4.9421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.6592    5.2440    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  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
 16 17  1  0  0  0  0
 17 18  1  6  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
 26 25  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  2  0  0  0  0
 23 39  1  1  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  1  0  0  0
 42 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
 47 48  1  6  0  0  0
 47 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  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  CHG  2  27  -1  37  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02293

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@]([O-])(=O)OC[C@@H](O)CO[P@](O)([O-])=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40+,41+,42-,43-,44+,45-,46+/m0/s1

> <INCHI_KEY>
InChIKey=TZXJQSKPTCRGCA-UBSVREFJSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
106.598622023203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
884.627136874

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C46H94O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
13.871229450666663

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MASS>
885.1795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0403469773893814

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3549390132040564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386299403

> <JCHEM_POLAR_SURFACE_AREA>
166.86999999999998

> <JCHEM_REFRACTIVITY>
240.81800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate

$$$$


definition_checksum: f0e4d8f51da0b5a8ac13163500493175
format: sdf
definition:
  Mrv0541 02231216062D          

 14 15  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   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
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   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
    2.5645    0.8250    0.0000 N   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02294

> <SMILES>
OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)C2=NN=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m0/s1

> <INCHI_KEY>
InChIKey=UCJXQRFJERKPOZ-KLVWXMOXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.388062696379354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.070204828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.1920450916666665

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
202.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.293264168527458

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054077879923948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8586930150605996

> <JCHEM_POLAR_SURFACE_AREA>
124.52000000000001

> <JCHEM_REFRACTIVITY>
55.3413

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nojirimycine tetrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine

$$$$


definition_checksum: 81921319f50589c6090741f52bd44a62
format: sdf
definition:
  Mrv0541 02231216062D          

 38 40  0  0  0  0            999 V2000
   -5.9189   -5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -5.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -6.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -7.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -7.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -8.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -7.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939   -9.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814  -10.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334  -10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619  -11.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750  -12.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9596  -11.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0034  -12.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498  -13.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360  -13.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229  -14.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944  -15.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813  -15.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430  -14.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555  -13.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3760  -13.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871  -10.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -9.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139   -8.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148   -7.0198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -5.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -6.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -6.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -6.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -7.5672    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  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
  9 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  2  0  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02295

> <SMILES>
CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

> <INCHI_KEY>
InChIKey=VDYCDKRATGWFDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41922325222096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
542.242372306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34N8O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-N-[3-(dimethylamino)propyl]-2-C-4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2--5-(propan-2-yl)-1,3-thiazole-2,4-diamido

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.714896270077152

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
542.654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.435157852457259

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.115992437691457

> <JCHEM_PKA_STRONGEST_BASIC>
9.226268063036242

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
151.78469999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-[3-(dimethylamino)propyl]-2-C-4-(4-formamido-1-methylpyrrole-2-amido)-1-methylpyrrole-2--5-isopropyl-1,3-thiazole-2,4-diamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

$$$$


definition_checksum: 8b26fe54aed35884c07e6d3cf9599bad
format: sdf
definition:
  Mrv0541 02231216062D          

  6  5  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
    2.4750    0.0000    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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02296

> <SMILES>
CC(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.02846453898036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-1-ol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0923410423333335

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
88.1482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.166789338364286

> <JCHEM_PKA_STRONGEST_BASIC>
-1.851046343399461

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.6835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methylbutane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-3-Methylbutane

$$$$


definition_checksum: c6f2dfbb2712a4f8fd2e0a902dd48162
format: sdf
definition:
  Mrv0541 02231216062D          

  8  8  0  0  0  0            999 V2000
    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 N   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 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  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02297

> <SMILES>
NC1=CN=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)

> <INCHI_KEY>
InChIKey=JTPXVCKCLBROOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.25286294470903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
129.00937485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4ClN3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloropyrazin-2-amine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.12765439133333328

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
129.548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.584288834228516

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04909646717283467

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
32.624199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-chloropyrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-6-Chloropyrazine

$$$$


definition_checksum: 302bd43046abff0702d33bef6da08b35
format: sdf
definition:
  Mrv0541 02231216062D          

 11 11  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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  1  0  0  0
  5  6  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02298

> <SMILES>
C[C@H]1C[C@@H](NO)N[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
InChIKey=PEFGUPQPFCDBPY-LMVFSUKVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.815422413794987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
160.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-2.7159042675959055

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
160.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.544358966515219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0969719528570994

> <JCHEM_PKA_STRONGEST_BASIC>
7.3240653207544355

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
47.591100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

$$$$


definition_checksum: 6e0c9564a40f443e5fa81b373fe3c4cc
format: sdf
definition:
  Mrv0541 02231216062D          

 12 11  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 C   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 N   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
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  3  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 N   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  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02299

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ULEBESPCVWBNIF-BYPYZUCNSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75389365606212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
174.135485159

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H16N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino({[(4S)-4-amino-4-carbamoylbutyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-2.295894032333334

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
174.2241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.310500053560574

> <JCHEM_PKA_STRONGEST_BASIC>
12.397484307144643

> <JCHEM_POLAR_SURFACE_AREA>
132.75

> <JCHEM_REFRACTIVITY>
56.545300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arginineamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arginineamide

$$$$


definition_checksum: 4f3c3daaf3b6344130234d1cfe4b98a2
format: sdf
definition:
  Mrv0541 02231216062D          

 33 36  0  0  1  0            999 V2000
    0.2954   -5.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -4.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -4.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -3.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -3.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -2.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0850   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.5315    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5531   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8399   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9833    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.3480    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  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  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  6 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 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  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  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
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02301

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C[C@@H]1CN(CN21)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=BHJAPJNOACHPNI-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.32645025697269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
455.155331439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(6aS)-3-amino-1-oxo-1H,4H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.854077592072697

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
455.424

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.072102602832858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2372033916682508

> <JCHEM_PKA_STRONGEST_BASIC>
5.1949492761868346

> <JCHEM_POLAR_SURFACE_AREA>
190.01999999999995

> <JCHEM_REFRACTIVITY>
123.22029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[(6aS)-3-amino-1-oxo-4H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,10-Methylene-6-Hydrofolic Acid

$$$$


definition_checksum: 9bcf741a929308101908278d4e8d6da3
format: sdf
definition:
  Mrv0541 02231216062D          

 14 13  0  0  1  0            999 V2000
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   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
    3.1895    1.8414    0.0000 C   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  2  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
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.1914    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  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02302

> <SMILES>
CN\C(NCCC[C@H](N)C(O)=O)=N/C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.224320551780398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(E)-2,3-dimethylcarbamimidamido]pentanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.654929684285306

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
202.2541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5397284499921278

> <JCHEM_PKA_STRONGEST_BASIC>
12.401054141729825

> <JCHEM_POLAR_SURFACE_AREA>
99.74

> <JCHEM_REFRACTIVITY>
53.179500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N3, N4-dimethylarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N3, N4-Dimethylarginine

$$$$


definition_checksum: 404c68671c436fd96a9f7814672c53c4
format: sdf
definition:
  Mrv0541 02231216062D          

  9  9  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 I   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 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 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 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
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02303

> <SMILES>
I[C@@H]1CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=YGKCTZPSAOUUMT-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.235426961325624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
239.939570834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5IN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-iodo-1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.16555727766666664

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
239.9992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.756346645259807

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.487042659387239

> <JCHEM_PKA_STRONGEST_BASIC>
-8.056864366900609

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
38.465300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-iodo-1,3-diazinane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione

$$$$


definition_checksum: ef0f3d20a0664ee5f16816e28948041e
format: sdf
definition:
  Mrv0541 02231216062D          

 24 24  0  0  1  0            999 V2000
   -3.1255   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -4.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4468   -3.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -4.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -5.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -5.6341    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  6  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  1  0  0  0  0
 13 14  2  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
 18 20  2  0  0  0  0
 11 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
 10 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02304

> <SMILES>
CCCCC[C@H](O)\C=C\C1=C(C\C=C\CCCC(O)=O)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+/t17-/m0/s1

> <INCHI_KEY>
InChIKey=PRFXRIUZNKLRHM-OSJNIVAESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54402691408663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.18485735

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
334.4498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.769121310332174

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25375476006069

> <JCHEM_PKA_STRONGEST_BASIC>
-1.587391578492345

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
98.60589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin B2

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prostaglandin B2

$$$$


definition_checksum: fed4a24be48c97354f79d9ed0d366882
format: sdf
definition:
  Mrv0541 02231216062D          

 12 12  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  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  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
    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  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
  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
  5  7  2  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02305

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m1/s1

> <INCHI_KEY>
InChIKey=IAKKJSVSFCTLRY-OJIOTJFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.883301265708342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.8733359183333338

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
176.1241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.261990854992206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2991147355453143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454317706835538

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
36.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S)-4,5,6-trihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-Dehydro-D-Glucuronic Acid

$$$$


definition_checksum: d47e72fbaf13899e0db6379b91e43e7c
format: sdf
definition:
  Mrv0541 02231216062D          

 52 51  0  0  1  0            999 V2000
   15.3730    9.7006    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    9.7006    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    9.7006    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    9.7006    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    9.7006    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    9.7006    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    9.7006    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    9.7006    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
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   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    9.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   11.7631    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   28.1230   11.7631    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.7730   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   14.2381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.7894   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9644   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   14.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    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    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    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  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  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  2  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  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  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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
M  CHG  2  24  -1  29   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02306

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m0/s1

> <INCHI_KEY>
InChIKey=JLPULHDHAOZNQI-GSZNELEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.28558375087631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
757.562155053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H80NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(S)-((2S)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MASS>
758.0603

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.3003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(S)-((2S)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitoyl-Linoleoyl Phosphatidylcholine

$$$$


definition_checksum: f8ea04166f4e23c91c8c02f135da06a1
format: sdf
definition:
  Mrv0541 02231216062D          

 32 33  0  0  1  0            999 V2000
    5.0013   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  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
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    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
  6  8  2  0  0  0  0
  4  9  1  1  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  2  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
 14 19  1  0  0  0  0
 12 20  1  1  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02307

> <SMILES>
NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)N[C@@H](CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=FOJUHLDAXGNCIP-IPMKNSEASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82036110137929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
441.189985611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.111373496727941

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
441.477

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.950287257876267

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0992776348305364

> <JCHEM_PKA_STRONGEST_BASIC>
7.814427524396117

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
114.84440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine

$$$$


definition_checksum: 9a606d5333a8c707deaf688225fa2fe2
format: sdf
definition:
  Mrv0541 02231216062D          

 11 11  0  0  0  0            999 V2000
   -2.5443   -3.5082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -3.5082    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -3.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -4.3287    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02308

> <SMILES>
[NH3+]CCCCOB1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1

> <INCHI_KEY>
InChIKey=KTZDASPSWBAPAR-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.53182705525566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
160.114498817

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H15BNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-azaniumylbutoxy)-1,3,2-dioxaborolane

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
1.2101000000000002

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
159.999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.202997700885627

> <JCHEM_POLAR_SURFACE_AREA>
55.33000000000001

> <JCHEM_REFRACTIVITY>
47.92430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-aminiobutoxy)-1,3,2-dioxaborolane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium

$$$$


definition_checksum: cc8bee3cd6c4bc680a43ebd4b5214805
format: sdf
definition:
  Mrv0541 02231216062D          

 24 26  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  3  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
    2.7845    0.1271    0.0000 O   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 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
 14 18  1  0  0  0  0
 18 19  1  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  CHG  1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02309

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=[NH+]C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=DCTLYFZHFGENCW-BZKDHIKHSA-O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35487858463881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
365.049839578

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H14N4O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.1784013145220453

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
365.2133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249797574162895

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561242844414995

> <JCHEM_PKA_STRONGEST_BASIC>
0.06851104354397208

> <JCHEM_POLAR_SURFACE_AREA>
193.72000000000003

> <JCHEM_REFRACTIVITY>
73.37739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,3-dihydropurin-7-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5--Monophosphate-9-Beta-D-Ribofuranosyl Xanthine

$$$$


definition_checksum: 05c1801997df7e96f0f0786221ed465d
format: sdf
definition:
  Mrv0541 02231216062D          

 19 21  0  0  0  0            999 V2000
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    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
  6  8  1  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 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  1  14   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02310

> <SMILES>
CC1=CN=C2C(=C1)C(C)=C(C)C1=C2[N+](C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1

> <INCHI_KEY>
InChIKey=FQTUZNACZKILMC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.339829149103924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.154823618

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C17H19N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
0.042423122194921906

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MASS>
251.3462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.5296120782179385

> <JCHEM_POLAR_SURFACE_AREA>
16.77

> <JCHEM_REFRACTIVITY>
80.4703

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium

$$$$


definition_checksum: fe8d7c07412a47f4cd1cfb8dbf907205
format: sdf
definition:
  Mrv0541 02231216072D          

  6  5  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 S   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 S   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
    0.0000    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  1  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02311

> <SMILES>
CSC[S@@](C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=OTKFCIVOVKCFHR-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.848803623546438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
124.001656258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8OS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-methanesulfinyl(methylsulfanyl)methane

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.5582647479999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MASS>
124.225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.555560838290847

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.7642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-methanesulfinyl(methylsulfanyl)methane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02311

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl Methylsulfinylmethyl Sulfide

$$$$


definition_checksum: 19f8834180d2565ea8f8644bc7fc676b
format: sdf
definition:
  Mrv0541 02231216072D          

 16 16  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  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 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
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02312

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=NBSCHQHZLSJFNQ-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.864208705348087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Galactose-6-Phosphate

$$$$


definition_checksum: b6ba1b3d211552914c73e53038676f86
format: sdf
definition:
  Mrv0541 02231216072D          

 43 45  0  0  1  0            999 V2000
    6.8266    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.2968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8173   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7439   -2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -3.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -4.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -3.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081   -4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953   -4.5553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7897   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1860   -2.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9879   -1.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9156    0.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797    0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768   -3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -5.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971   -6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -7.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155   -7.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -6.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063   -5.6994    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
  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
 10  9  1  1  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  6  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  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  2  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
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 19 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02313

> <SMILES>
CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NOC(C)=C1)C(C)C)CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24-,28-/m0/s1

> <INCHI_KEY>
InChIKey=LMIUALQNZXJHOG-TYFYUWPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.49151965665703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
600.295927891

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H41FN4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.8230149976666654

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
600.6782

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977507197074008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496299542062147

> <JCHEM_PKA_STRONGEST_BASIC>
0.15326882167610256

> <JCHEM_POLAR_SURFACE_AREA>
156.7

> <JCHEM_REFRACTIVITY>
156.30479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester

$$$$


definition_checksum: d4f4f3b7b0d6ce069894b02c6bf7e57b
format: sdf
definition:
  Mrv0541 02231216072D          

 58 60  0  0  1  0            999 V2000
    2.4130  -10.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -9.6126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6986   -9.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841  -10.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -9.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2696   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -9.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -9.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738   -9.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8738  -10.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -9.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3027   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -9.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -8.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -7.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738   -7.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -6.7251    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0008   -7.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -6.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -5.4876    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1277   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -4.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -3.4251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6846   -2.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -2.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6047   -2.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1198   -1.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5651   -3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -1.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -8.3751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4449   -7.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -7.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -6.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -9.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -8.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -9.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -9.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2709   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -9.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -9.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999  -10.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -7.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -7.9626    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
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  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  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  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
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  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  6  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 29 34  1  1  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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  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
 53 55  2  0  0  0  0
 50 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02314

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14-,15-,18-,19-,20-,21+,22-,25+,27+/m0/s1

> <INCHI_KEY>
InChIKey=OJZCATPXPWFLHF-OVXNVHGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
77.11820461399833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
879.182405731

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H43N5O23P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-({[({[(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)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-6.020957917666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
879.6082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.958289290297561

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7271156629644837

> <JCHEM_POLAR_SURFACE_AREA>
422.20999999999987

> <JCHEM_REFRACTIVITY>
178.2720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate

$$$$


definition_checksum: dacf1eed0ea48d6f272e7f7ed5bbdef0
format: sdf
definition:
  Mrv0541 02231216072D          

 23 26  0  0  1  0            999 V2000
   -0.9262    2.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.0736    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  1  0  0  0
  9 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  0  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  6  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02315

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5+,6+,9+/m1/s1

> <INCHI_KEY>
InChIKey=ZOOGRGPOEVQQDX-KHLHZJAASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13833948323788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
345.047434275

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(4aR,6S,7S,7aR)-2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl]-2-amino-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.0959093467809238

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
345.2053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.156306471801443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0500583837133326

> <JCHEM_PKA_STRONGEST_BASIC>
1.413587936272232

> <JCHEM_POLAR_SURFACE_AREA>
170.52

> <JCHEM_REFRACTIVITY>
71.71499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(4aR,6S,7S,7aR)-2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclic Guanosine Monophosphate

$$$$


name: 669
definition_checksum: 55561c37736af0bd66e920f18bf6b56a
format: sdf
definition:
669
  Mrv0541 02231216072D          

 30 32  0  0  0  0            999 V2000
   -5.2914   -0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -0.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    1.0854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.7101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.2138    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  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 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02316

> <SMILES>
OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=JTGPYFFQVOIJKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02620461799797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.079678201

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21Cl2NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.540953690333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
450.312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.470456348618972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3122142875590357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8690252344382445

> <JCHEM_POLAR_SURFACE_AREA>
88.75999999999999

> <JCHEM_REFRACTIVITY>
114.6013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

$$$$


definition_checksum: 2407b1bcb48cbd5289fbc03fb199b31c
format: sdf
definition:
  Mrv0541 02231216072D          

 16 16  0  0  1  0            999 V2000
    2.1434    2.0625    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    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  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
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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  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
  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  6  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  2  0  0  0  0
  5 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
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02317

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.620283014307056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218893458242332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Galactose-1-Phosphate

$$$$


definition_checksum: af318a885e176e0976e1f9c769f70151
format: sdf
definition:
  Mrv0541 02231216072D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    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    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 F   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 F   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
  3  2  1  1  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
  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
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02318

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=YZRDPODBASCWCK-QZABAPFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.740836142225643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
184.054715218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10F2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.281116595

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MASS>
184.138

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.927374516878277

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.518427345414242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981300770180005

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
32.8504

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride

$$$$


definition_checksum: dfc2d85eba74bd954709b0526920af96
format: sdf
definition:
  Mrv0541 02231216072D          

 50 54  0  0  1  0            999 V2000
  -12.3579    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0525    3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1952    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  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  1  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
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  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  1  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
  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  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
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 12  6  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  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  6  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  2  0  0  0  0
 29 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 28 37  1  1  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
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02319

> <SMILES>
NC(=O)C1=CN([C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](OP(O)(O)=O)[C@H]3O)N3C=NC4=C3N=CN=C4N)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14-,15-,19+,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=LRAVAOPKUBJONV-MFVBCOROSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
64.982057372307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
779.096581413

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32N7O19P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-8.90673707196058

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
779.4356

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8140592999568703

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6620114991692301

> <JCHEM_PKA_STRONGEST_BASIC>
4.922439524347147

> <JCHEM_POLAR_SURFACE_AREA>
404.60999999999996

> <JCHEM_REFRACTIVITY>
156.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-{[({[(2S,3R,4R,5R)-5-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Dihydroxy-Nadp

$$$$


definition_checksum: 1757c86925642122ddf273f6638deacc
format: sdf
definition:
  Mrv0541 02231216072D          

 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 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  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  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
 12 13  1  1  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>
DB02320

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=IBONACLSSOLHFU-RLMOJYMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.861196704013317

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

> <ALOGPS_LOGP>
-2.55

> <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>
12.495691626929958

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.474310183280087

> <JCHEM_PKA_STRONGEST_BASIC>
-1.547771020604495

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-N-Acetyl-Beta-D-Glucosamine

$$$$


definition_checksum: fff01a62e4f1e5d1b2da52dcc39a26df
format: sdf
definition:
  Mrv0541 02231216072D          

 17 17  0  0  1  0            999 V2000
    0.7223    1.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7753    0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.9744    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
  7  6  1  1  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
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02321

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=IQFWYNFDWRYSRA-FIJBBSBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.681358244091218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
267.077657971

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.233186655917743

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
267.299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.31516377364693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8022463307785994

> <JCHEM_PKA_STRONGEST_BASIC>
9.495582400043908

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
59.488800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol

$$$$


definition_checksum: 6cb1138acb93e3ba43a6152f1a8c6f52
format: sdf
definition:
  Mrv0541 02231216072D          

 35 36  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  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
    0.0000   -4.1250    0.0000 C   0  0  2  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
    1.4289   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.1875    0.0000 O   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   -4.1250    0.0000 O   0  5  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
   -1.4289   -2.4750    0.0000 C   0  0  1  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
   -1.4289   -1.6500    0.0000 C   0  0  2  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   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.4125    0.0000 O   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  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  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  1  1  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  CHG  4   8  -1  22  -1  26  -1  33  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02322

> <SMILES>
O[C@H]1O[C@@H](COS([O-])(=O)=O)[C@H](O[C@@H]2OC(=C[C@@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](O)[C@@H]1NS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1

> <INCHI_KEY>
InChIKey=LRPGJWKAYQRIAQ-XKUCOZAXSA-J

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
45.01877916840208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
572.940039373

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
C12H15NO19S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2-{[(2S,3R,4S,5S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-9.685865434266685

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
573.438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.0144981288921935

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.549779519883054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4889904777484597

> <JCHEM_POLAR_SURFACE_AREA>
330.5999999999999

> <JCHEM_REFRACTIVITY>
107.96229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heparin disaccharide I-S

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heparin Disaccharide I-S

$$$$


definition_checksum: e4d97a4102cfb95cc125c158d2c83352
format: sdf
definition:
  Mrv0541 02231216072D          

 49 55  0  0  1  0            999 V2000
    1.9067   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -3.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -5.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2422   -5.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6547   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -8.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -4.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4617   -4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -3.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2624   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -3.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8752   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4273   -3.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0148   -4.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3503   -5.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078   -4.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5947   -5.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2478   -3.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7998   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535   -4.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6603   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4053   -2.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9574   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8262   -2.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -3.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6227   -2.5276    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
  6  7  1  6  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
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  1  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  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  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  2  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 33 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02323

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC3=C1N=CN=C3N)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1

> <INCHI_KEY>
InChIKey=CKSDYJASHNGOOS-YNUFDGECSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
76.91489719965905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
677.378849011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H51N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.920288962666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
677.8301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459861104297868

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323852051022902

> <JCHEM_PKA_STRONGEST_BASIC>
4.988440267608492

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
182.55310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
EM-1745

$$$$


definition_checksum: 6c5a8c36877a343390d6965caa3d2790
format: sdf
definition:
  Mrv0541 02231216072D          

 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  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
    3.7378   -3.6695    0.0000 I   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  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  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02324

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=WXFYBFRZROJDLL-DSYKOEDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.960159109837697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
433.937595302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12IN2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.6524846579999996

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
434.0784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251706483657943

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327574211918262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344323051068

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
75.2768

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Iodo-2'-Deoxyuridine-5'-Monophosphate

$$$$


definition_checksum: 17b00f77d45bf5e38b8d2b9d0da39167
format: sdf
definition:
  Mrv0541 02231216072D          

 12 11  0  0  1  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
    2.4750    0.6039    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
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   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
    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 N   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  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
  6  8  2  0  0  0  0
  5  9  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02326

> <SMILES>
CC(C)C[C@@H](C(O)=O)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=CINIOMOBGSHXRK-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.994313243190625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
175.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.5779010953333334

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
175.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.883530578632167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.98942932051339

> <JCHEM_PKA_STRONGEST_BASIC>
-5.522204646028787

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
40.8997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxyamine-2-Isobutylmalonic Acid

$$$$


definition_checksum: a6a900cd29f3541791edbadaaa8c3045
format: sdf
definition:
  Mrv0541 02231216072D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   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 O   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
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02327

> <SMILES>
OCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

> <INCHI_KEY>
InChIKey=ZIBGPFATKBEMQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.452224903751556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
150.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3026300973333338

> <ALOGPS_LOGS>
0.35

> <JCHEM_MASS>
150.173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422185518940285

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125527488145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.74580657417326

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
36.6406

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylene glycol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol

$$$$


definition_checksum: 8662ac22ce106ab5ae0c8c9968b5d5b7
format: sdf
definition:
  Mrv0541 02231216072D          

 27 27  0  0  0  0            999 V2000
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    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
    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 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   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    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  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
   -2.1434    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
   -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 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    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
   -2.8579    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
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  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02328

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(C\N=C(\C=C\CP(O)(O)=O)/C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11-

> <INCHI_KEY>
InChIKey=VKWJKURKEYQKKW-QDWZKYKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.043140261520456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
424.04366783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-3.256757168319265

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
424.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.1060090030719603

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.601831275917975

> <JCHEM_PKA_STRONGEST_BASIC>
5.571918970216993

> <JCHEM_POLAR_SURFACE_AREA>
207.06999999999996

> <JCHEM_REFRACTIVITY>
92.7968

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid

$$$$


definition_checksum: 7bfd0bdfe348b276b0cc20a8e46c0c20
format: sdf
definition:
  Mrv0541 02231216072D          

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    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  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
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  1  0  0  0
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  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  4 34  1  6  0  0  0
 34 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02329

> <SMILES>
CC1(C)[C@@H](CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CC[C@@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
InChIKey=OBZHEBDUNPOCJG-SZTGPWMUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.29208392975528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
570.355653954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H50O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aS,10R,12aR,12bS,14bR)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.297316193666665

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
570.7566

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.662149936748957

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040276031722089

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0980505969918095

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
154.31330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbenoxolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbenoxolone

> <BRANDS>
Carbelone; Carbosan; Carboxe; Copu; Herpesan; Rösch & Handel; Rowadermat; Rowagel; Sanodin

$$$$


definition_checksum: 000fae6786b9ad662bdf15440b41d1c2
format: sdf
definition:
  Mrv0541 02231216072D          

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 17 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
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 22 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
 21 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02331

> <SMILES>
OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=C(S1)C1=CC2=C(O1)C=CC=C2)C(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m1/s1

> <INCHI_KEY>
InChIKey=YBULOUKTPCHXAL-XMMPIXPASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.03039692365657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
549.056834269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H21Cl2NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
7.542811976000001

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
550.452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415392326422483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.675560284575503

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
144.8783

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid

$$$$


definition_checksum: 0d0420b5122aeafec407f96b2cff42c1
format: sdf
definition:
  Mrv0541 02231216072D          

 53 58  0  0  1  0            999 V2000
   -3.5724   -0.4125    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   -1.6500    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   -1.6500    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   -0.4125    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
   -0.7145   -2.0625    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   -2.0625    0.0000 C   0  0  1  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
    1.4289   -1.6500    0.0000 C   0  0  1  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
    2.1434   -2.0625    0.0000 C   0  0  2  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   -1.6500    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
    4.2868   -1.6500    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6129   -1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -2.3400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7524   -3.0545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0879   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -2.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3323   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -2.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429   -0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   -0.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5638   -1.2693    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
    0.0000   -3.3000    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   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   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   -4.5375    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 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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  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  6  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 30 35  1  1  0  0  0
 35 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
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 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
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
  4 53  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02332

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15-,16+,19-,20+,21-,26-/m1/s1

> <INCHI_KEY>
InChIKey=VWWQXMAJTJZDQX-BPNHSMJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.77215827049318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
785.157134455

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N9O15P2

> <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]({[(2R,3R,4R)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-5.297286062356114

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
785.5497

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6710233624208337

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574696699609223

> <JCHEM_PKA_STRONGEST_BASIC>
4.992185293625523

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R)-5-{7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flavin-N7 Protonated-Adenine Dinucleotide

$$$$


definition_checksum: 79defb44fc2182931f1fe606d451a79d
format: sdf
definition:
  Mrv0541 02231216072D          

 28 29  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  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 P   0  0  1  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
    5.1842   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -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
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  2  0  0  0  0
 13 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  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
 24 25  2  0  0  0  0
 24 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02333

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=AHCYMLUZIRLXAA-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
34.305381856769145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
467.973612734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O14P3

> <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)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.481767067999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
468.1417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5114813399529803

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895283016694572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403441558865627

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.6736

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyuridine-5'-Triphosphate

$$$$


definition_checksum: 665f6c442e204c807900fea8b736baec
format: sdf
definition:
  Mrv0541 02231216082D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 O   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>
DB02334

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=CQQGIWJSICOUON-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.148277873067508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.988508614

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.8083467673333333

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
170.141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7631770716966573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5807364544987195

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189937179589438

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
28.777500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-sulfolactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-2-Hydroxy-3-Sulfopropanoic Acid

$$$$


definition_checksum: 97502136d7f5cd6de2decf0837d9e0d5
format: sdf
definition:
  Mrv0541 02231216082D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02335

> <SMILES>
NC1=NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)

> <INCHI_KEY>
InChIKey=REGFWZVTTFGQOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.07508984328481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.025168892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.20592619300000006

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
102.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.295499951965768

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
27.695300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminothiazoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminothiazoline

$$$$


definition_checksum: 942b3722a73d378d8bcff554a8a1391c
format: sdf
definition:
  Mrv0541 02231216082D          

 44 47  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
    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 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.4408    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  2  0  0  0  0
  7 12  1  0  0  0  0
 11 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
 10 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
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  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
 31 32  2  0  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
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 29 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02336

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26+/m1/s1

> <INCHI_KEY>
InChIKey=WCMLXBUNHNAMNH-FTJBHMTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11508797095357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
643.184852757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H35N3O9P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7720999999999993

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
643.5611

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9966614626452976

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2717617420865426

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4307499555798202

> <JCHEM_POLAR_SURFACE_AREA>
193.57

> <JCHEM_REFRACTIVITY>
162.99209999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU83876

$$$$


definition_checksum: cd2df55dc8d1efc151552c693fc70305
format: sdf
definition:
  Mrv0541 02231216082D          

 15 14  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 N   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
    9.2368    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
    7.8079    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    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
    5.6645    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
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 O   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
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02337

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=BMONDXDFXRPNKQ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2274685509662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
235.087828727

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.9481372780126096

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
235.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.617444090673764

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5529736055266063

> <JCHEM_PKA_STRONGEST_BASIC>
9.50232405741572

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
57.775200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(D-Carboxybutyl)-L-Homocysteine

$$$$


definition_checksum: a38a61cc7bd6c9e1d3989f2b980ca2e1
format: sdf
definition:
  Mrv0541 02231216082D          

 48 52  0  0  1  0            999 V2000
  -12.3579    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0525    3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  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  1  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
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  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  1  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
  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10  6  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 27 33  1  0  0  0  0
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 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02338

> <SMILES>
NC(=O)C1=CN(C=CC1)[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=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=ACFIXJIJDZMPPO-XCSFTKGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
62.90996794031697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
745.091102105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N7O17P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-7.455630482302323

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
745.4209

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8140592943739415

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6620114987456587

> <JCHEM_PKA_STRONGEST_BASIC>
4.9224395286433715

> <JCHEM_POLAR_SURFACE_AREA>
364.1499999999999

> <JCHEM_REFRACTIVITY>
153.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-{[({[(2S,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nadph Dihydro-Nicotinamide-Adenine-Dinucleotidephosphate

$$$$


