# compounds

definition_checksum: 393419ff806801690f147c80e054a84b
format: sdf
definition:
  Mrv0541 02231216082D          

 28 30  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -5.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -5.8684    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -3.6861    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 14 25  2  0  0  0  0
 10 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02339

> <SMILES>
CN(CCCCCCOC1=CC=C2C(OC=C2C2=CC=C(Br)C=C2)=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3

> <INCHI_KEY>
InChIKey=JYNZIOFUHBJABQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77821738516281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
441.130341792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28BrNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
6.607030024

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
442.389

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815838652858

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
120.0151

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)prop-2-en-1-ylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin

$$$$


definition_checksum: 4edc39b5a4fc315eb5c803c1c8ce33fd
format: sdf
definition:
  Mrv0541 02231216082D          

 10  9  0  0  1  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    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
    2.6664    0.1105    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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>
DB02340

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.42663645613187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.8067746783333332

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.997357799160792

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6110030407267897

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455972986300575

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
31.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-Serine

$$$$


definition_checksum: b7a2d32512867aa946057b79570c9f29
format: sdf
definition:
  Mrv0541 02231216082D          

 44 46  0  0  1  0            999 V2000
    0.7934   -7.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -8.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -9.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -8.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4898   -8.9767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -9.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -9.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371  -10.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617  -10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976  -11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090  -11.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844  -11.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485  -11.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449  -12.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695  -12.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563  -13.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922  -13.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036  -14.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791  -14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431  -13.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318  -13.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -7.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -6.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -6.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -5.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -6.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1178   -5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -5.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -6.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -6.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7195   -5.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -6.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -7.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -6.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -5.8774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -7.4791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652   -6.2819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -7.2809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -5.6792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02341

> <SMILES>
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1

> <INCHI_KEY>
InChIKey=XQAMVCHQGHAELT-YPAWHYETSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.57736466155849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
632.263325961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H37F5N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-3-methyl-2-({4-[(morpholin-4-yl)carbonyl]phenyl}formamido)butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.3110166016666644

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
632.6193

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.398095984916232

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.318469386715524

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4810143048022172

> <JCHEM_POLAR_SURFACE_AREA>
125.12

> <JCHEM_REFRACTIVITY>
148.06229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R)-3-methyl-2-({4-[(morpholin-4-yl)carbonyl]phenyl}formamido)butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mdl 101,146

$$$$


name: 6JZ
definition_checksum: 387623e7ef2bc6e631bec4fc85d848c6
format: sdf
definition:
6JZ
  Mrv0541 02231216082D          

 17 16  0  0  0  0            999 V2000
   -5.7162    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02343

> <SMILES>
CCOCCOCCOCCOCCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
InChIKey=HYDWALOBQJFOMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.498902044485266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12,15-pentaoxaheptadecane

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.6502633109999999

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
250.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4485335433133106

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
66.68370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,15-pentaoxaheptadecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6,9,12,15-Pentaoxaheptadecane

$$$$


definition_checksum: 5656200250c870746965cb81aff97c23
format: sdf
definition:
  Mrv0541 02231216082D          

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

> <DATABASE_ID>
DB02344

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

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

> <INCHI_KEY>
InChIKey=SQVRNKJHWKZAKO-LLYCPFJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.08558842185637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
309.105981211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19NO9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
309.2699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107002534745776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9967961479730394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37947152477492263

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.781400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-sialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Sialic Acid (Chair Conformation)

$$$$


definition_checksum: 42366852648727e62309194b90c5a402
format: sdf
definition:
  Mrv0541 02231216082D          

  7  6  0  0  1  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  1  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 Se  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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02345

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.672622939777272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
168.964200301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2Se

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-4.066486764254805

> <ALOGPS_LOGS>
0.29

> <JCHEM_MASS>
168.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.267868576643548

> <JCHEM_PKA_STRONGEST_BASIC>
8.418456462667443

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
33.44690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenocysteine

$$$$


definition_checksum: 92c1b8d8516f8800e324d096d0e91ae5
format: sdf
definition:
  Mrv0541 02231216082D          

 32 33  0  0  1  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  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
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7658   -5.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -5.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453   -3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1753   -2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -1.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8823   -2.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -4.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8823   -4.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02346

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=NMVDZWILYFXVBZ-GKXIIZDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.31868519930555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
468.220676616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H36O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-2-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.164330381333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
468.4926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41654531317474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86003808924094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811042827384755

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
105.55750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-2-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside

$$$$


definition_checksum: fc290293f2fe4b82df283139e71c6798
format: sdf
definition:
  Mrv0541 02231216082D          

 21 21  0  0  1  0            999 V2000
   -0.8146   -1.4901    0.0000 C   0  0  0  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
    0.3378   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    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 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  2  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   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 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
  2  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  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
  6 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
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02347

> <SMILES>
CC(C)(C)C1=C(C[C@H](N)C(O)=O)C(OCP(O)(O)=O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=AGSOOCUNMTYPSE-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.486852128516155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
322.092987484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.0965358272472603

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
322.2515

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2427625726502396

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2713530050612523

> <JCHEM_PKA_STRONGEST_BASIC>
9.152286878895042

> <JCHEM_POLAR_SURFACE_AREA>
156.11

> <JCHEM_REFRACTIVITY>
72.4551

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid

$$$$


definition_checksum: a529e11c515646494d2f13d34ec1dd63
format: sdf
definition:
  Mrv0541 02231216082D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   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
  2  5  2  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02348

> <SMILES>
[O-]P([O-])(F)=O

> <INCHI_IDENTIFIER>
InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2

> <INCHI_KEY>
InChIKey=DWYMPOCYEZONEA-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.590380524013164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
97.956908583

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
FO3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluorophosphonate

> <JCHEM_LOGP>
-0.5422967586666666

> <JCHEM_MASS>
97.9704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.1023389851299905

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1004405187666988

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
11.3452

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fluoro-phosphite ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluoro-Phosphite Ion

$$$$


definition_checksum: 8df36207836b443cdda1eb2acd0b0078
format: sdf
definition:
  Mrv0541 02231216082D          

 54 58  0  0  1  0            999 V2000
  -13.5139    4.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6934    4.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3579    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8428    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6633    2.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5073    1.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9922    1.2122    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
  -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  3  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
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 O   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
   -6.1887    2.9392    0.0000 O   0  0  0  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
   -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
   -3.9348    2.9392    0.0000 O   0  0  0  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
   -3.6328    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
   -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
  -12.2085    4.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3880    4.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5441    5.4755    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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 11  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  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
 26 25  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 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
 19 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 17 50  1  0  0  0  0
 50 51  1  1  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02349

> <SMILES>
N[C@@H](CC(=O)[C@@H](O)C1=CC=[N+](C=C1C(N)=O)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13-,14-,16-,17-,18-,19+,20+,24+,25+/m0/s1

> <INCHI_KEY>
InChIKey=RSVNLFPFYXGAGU-LYKGGFJWSA-O

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8140809385782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
809.15445438

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C26H35N8O18P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-14.745763562621034

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
809.5464

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.824993938002097

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7963549206599012

> <JCHEM_PKA_STRONGEST_BASIC>
8.67009697923017

> <JCHEM_POLAR_SURFACE_AREA>
418.87999999999994

> <JCHEM_REFRACTIVITY>
172.08280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline

$$$$


name: MM3
definition_checksum: 1c24d16fc2811553f4561ca2502b00c0
format: sdf
definition:
MM3
  Mrv0541 02231216082D          

 25 26  0  0  0  0            999 V2000
    0.7586   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.2793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    0.9036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1683    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    2.3529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02350

> <SMILES>
[H][C@@]1(N(CCCSC1(C)C)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=CYYCSKFJEOSZTF-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73799191886106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.097013204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-N-hydroxy-4-[(4-methoxybenzene)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.9713018959999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
374.476

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.726393962754777

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699529975738704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849659258333791

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
92.96209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide

$$$$


definition_checksum: 77c74114343a67b81adabf45c1737bb1
format: sdf
definition:
  Mrv0541 02231216082D          

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  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  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 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
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 30 34  1  0  0  0  0
 34 35  1  6  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  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  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  2  0  0  0  0
 51 53  1  0  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 54 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 66 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 66 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 74 73  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 76 81  1  0  0  0  0
 74 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 85 84  1  6  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  2  0  0  0  0
 85 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 94 93  1  1  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 97 99  2  0  0  0  0
 94100  1  0  0  0  0
100101  2  0  0  0  0
100102  1  0  0  0  0
103102  1  6  0  0  0
103104  1  0  0  0  0
104105  1  1  0  0  0
104106  1  0  0  0  0
106107  1  0  0  0  0
103108  1  0  0  0  0
108109  2  0  0  0  0
108110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
110114  1  0  0  0  0
114115  1  6  0  0  0
115116  2  0  0  0  0
115117  1  0  0  0  0
118117  1  6  0  0  0
118119  1  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
121122  1  0  0  0  0
121123  2  0  0  0  0
118124  1  0  0  0  0
124125  2  0  0  0  0
124126  1  0  0  0  0
127126  1  1  0  0  0
127128  1  0  0  0  0
128129  1  0  0  0  0
129130  1  0  0  0  0
130131  1  0  0  0  0
130132  2  0  0  0  0
127133  1  0  0  0  0
133134  2  0  0  0  0
133135  1  0  0  0  0
136135  1  6  0  0  0
136137  1  0  0  0  0
137138  1  0  0  0  0
138139  2  0  0  0  0
139140  1  0  0  0  0
140141  2  0  0  0  0
141142  1  0  0  0  0
141143  1  0  0  0  0
143144  2  0  0  0  0
138144  1  0  0  0  0
136145  1  0  0  0  0
145146  2  0  0  0  0
145147  1  0  0  0  0
148147  1  6  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
150152  1  0  0  0  0
148153  1  0  0  0  0
153154  1  0  0  0  0
153155  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02351

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1

> <INCHI_KEY>
InChIKey=OIRCOABEOLEUMC-GEJPAHFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
215.45560313091494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
28

> <JCHEM_EXACT_MASS>
2178.985813062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C98H138N24O33

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-{2-[2-(2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)-3-carbamoylpropanamido]acetamido}-3-carboxypropanamido]-3-phenylpropanamido]-4-carboxybutanamido]-4-{[(2S,3S)-1-[(2S)-2-{[(1S)-3-carboxy-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-14.345512778557275

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
2180.2853

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.177101336420163

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7944312684415116

> <JCHEM_PKA_STRONGEST_BASIC>
11.878406919439332

> <JCHEM_POLAR_SURFACE_AREA>
901.5700000000003

> <JCHEM_REFRACTIVITY>
543.3342000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
66

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bivalirudin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hirulog

$$$$


name: 3IP
definition_checksum: 49275b64905c00f23a7b1b30d2dac469
format: sdf
definition:
3IP
  Mrv0541 02231216092D          

 15 16  0  0  0  0            999 V2000
    1.7338    0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.9818    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02352

> <SMILES>
NC1=NC=CC=C1OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

> <INCHI_KEY>
InChIKey=NMCBWICNRJLKKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.540928484670026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(benzyloxy)pyridin-2-amine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.0879068166666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
200.2365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532420469782286

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
59.99080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(benzyloxy)pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Benzyloxy)Pyridin-2-Amine

$$$$


definition_checksum: de04fd5bc61d3b234984494b6edecd6e
format: sdf
definition:
  Mrv0541 02231216092D          

 31 32  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -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  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  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
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  3  10  -1  26  -1  30  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02353

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1

> <INCHI_KEY>
InChIKey=GSYQGRODWXMUOO-XKUCOZAXSA-K

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82332132355321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
493.991049849

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C12H16NO16S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-7.548385985335304

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
494.383

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.3437722106859606

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.13108762624685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813189426971407

> <JCHEM_POLAR_SURFACE_AREA>
284.3999999999999

> <JCHEM_REFRACTIVITY>
99.09219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heparin Disaccharide Iii-S

$$$$


definition_checksum: b69ea4485c01ded5fdac5db3be4b9977
format: sdf
definition:
  Mrv0541 02231216092D          

 32 36  0  0  0  0            999 V2000
   -4.1293    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    1.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    0.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4355   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0486    0.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6070   -1.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   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
   -0.1435   -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
   -1.4534   -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 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
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    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  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 20 32  2  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02354

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)

> <INCHI_KEY>
InChIKey=IRKPNOLLMNHSOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71182325167037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
423.217143835

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H25N7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.0315383323333327

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
423.5129

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.158268884670502

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156794093594

> <JCHEM_POLAR_SURFACE_AREA>
97.54

> <JCHEM_REFRACTIVITY>
138.53159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({1-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine

$$$$


definition_checksum: df44c2abb47c3d7d102ae071b0537149
format: sdf
definition:
  Mrv0541 02231216092D          

 31 33  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02355

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+,30+/m0/s1

> <INCHI_KEY>
InChIKey=ROYJKVPBJVNHCQ-RYCIEYKCSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
40.713895067142374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
522.972901227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-5.970633789895397

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
523.247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7095931633469856

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6857151058463504

> <JCHEM_PKA_STRONGEST_BASIC>
4.991522061835331

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
99.80550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Rp-Alpha-Thio-Triphosphate

$$$$


definition_checksum: a46fc138644c1f556576c6d053f165b2
format: sdf
definition:
  Mrv0541 02231216092D          

 19 20  0  0  1  0            999 V2000
    3.2475    0.5823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8185    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -1.1823    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
  5  2  1  6  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  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  9 13  4  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02356

> <SMILES>
N[C@H](CO)[C@@H]1N=C(Cc2cncn2)C(=O)N1CCO

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.19054610950858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
266.125314403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1S)-1-amino-2-hydroxyethyl]-1-(2-hydroxyethyl)-4-(imidazol-4-ylmethyl)-2,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.0526411029999996

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
266.2764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.188573185248647

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.783022720760822

> <JCHEM_PKA_STRONGEST_BASIC>
8.10706968371764

> <JCHEM_POLAR_SURFACE_AREA>
124.93

> <JCHEM_REFRACTIVITY>
66.2035

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1S)-1-amino-2-hydroxyethyl]-3-(2-hydroxyethyl)-5-(imidazol-4-ylmethyl)-2H-imidazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02356

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imidazolmethylene-5-Imidazolone Chromophore

$$$$


definition_checksum: 2bae9f6816d91b1b58ed447aad88a8b0
format: sdf
definition:
  Mrv0541 02231216092D          

 24 25  0  0  1  0            999 V2000
   -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
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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   -2.4750    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   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  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
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 10 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02357

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9-,10-,11+,12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=WOKXHOIRHHAHDA-SFEDKXFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76849249490313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
356.13186161

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-4.060248359999999

> <ALOGPS_LOGS>
0.20

> <JCHEM_MASS>
356.3231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.458967607958598

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940493774612971

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
73.0879

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose

$$$$


definition_checksum: 30d68a2e067a26c3ab19e7ea7d9d20c0
format: sdf
definition:
  Mrv0541 02231216092D          

 31 32  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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  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
  4  6  2  0  0  0  0
  6  7  1  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
 10 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  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
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  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
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  8 31  2  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02358

> <SMILES>
NC1=NC(O)=C(N)C(NC(=O)NC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=SZHRIPFGZWWRKW-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05948865240181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
433.134595997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N7O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.3569507401592745

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
433.3755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.978799155939781

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199180000917826

> <JCHEM_PKA_STRONGEST_BASIC>
1.7543466309425189

> <JCHEM_POLAR_SURFACE_AREA>
242.87999999999994

> <JCHEM_REFRACTIVITY>
110.01579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY374571

$$$$


name: PU7
definition_checksum: 0d472873a1fb02cb897f8e3698750bb4
format: sdf
definition:
PU7
  Mrv0541 02231216092D          

 25 27  0  0  0  0            999 V2000
    0.6276    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02359

> <SMILES>
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)

> <INCHI_KEY>
InChIKey=PPFZLLAIQRZNJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.03416665161274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.185175005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.658624369333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
341.4075

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.593065791177164

> <JCHEM_PKA_STRONGEST_BASIC>
5.0648185970915796

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
97.45859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine

$$$$


name: KTP
definition_checksum: 4dc5d7e0a4c8ae93167bc4d56c94e631
format: sdf
definition:
KTP
  Mrv0541 02231216092D          

 28 31  0  0  0  0            999 V2000
   -1.1896   -0.1475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2393   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  1  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02360

> <SMILES>
[H][C@](C(=O)C1=CC2=CC=CC=C2C=C1)(C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1

> <INCHI_KEY>
InChIKey=OFHMUASCSJJNNA-JOCHJYFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39099969677291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
376.086445544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)-2-oxoethyl]phosphonic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.9301056066666664

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
376.3417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069133894658096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5433069339178953

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8317129400201555

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
104.70940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)-2-oxoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis-Napthyl Beta-Ketophosphonic Acid

$$$$


definition_checksum: 5f4e63d8cccd0b4d66cdd5f255597a65
format: sdf
definition:
  Mrv0541 02231216092D          

  9  8  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  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02361

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=PYFNLWPQPNXHCS-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.10856829616475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.007469917

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.2734426966840964

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
167.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1472949929438694

> <JCHEM_PKA_STRONGEST_BASIC>
9.043103293896758

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
41.0095

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(methyldisulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Methyl Thiocysteine Group

$$$$


definition_checksum: fb1c764c6091f00170ab45bbd9002d5e
format: sdf
definition:
  Mrv0541 02231216092D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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
  5  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>
DB02362

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <INCHI_KEY>
InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.443489193840373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.8019027699999998

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.769893805764377

> <JCHEM_PKA_STRONGEST_BASIC>
2.6912772144052126

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Aminobenzoic Acid

> <BRANDS>
Pabagel; Pabalate; Pabanol

$$$$


definition_checksum: 28528164d242e43a84d8364929c8e28b
format: sdf
definition:
  Mrv0541 02231216092D          

 31 33  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    5.2553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    5.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    4.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    5.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02363

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=YPTPYQSAVGGMFN-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59182058317691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
506.995745159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-6.312608487281636

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
507.181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7431643884332755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6561228072823777

> <JCHEM_PKA_STRONGEST_BASIC>
4.920003351021438

> <JCHEM_POLAR_SURFACE_AREA>
279.12999999999994

> <JCHEM_REFRACTIVITY>
95.81429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Monophosphoadenosine-5'-Diphosphate

$$$$


definition_checksum: 45a17bbcbe0b5fe5297d478aa2f6a30a
format: sdf
definition:
  Mrv0541 02231216092D          

 15 14  0  0  1  0            999 V2000
    3.2052    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.9378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941    1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030    0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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>
DB02364

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=MOFCKRBDMJNCOC-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02414413553291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.071523761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.5419743240293733

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
241.1788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.187055762912153

> <JCHEM_PKA_STRONGEST_BASIC>
9.341594257788488

> <JCHEM_POLAR_SURFACE_AREA>
108.08000000000001

> <JCHEM_REFRACTIVITY>
51.37570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid

$$$$


name: PHN
definition_checksum: d2686b3a7459b6066d6226e537820c08
format: sdf
definition:
PHN
  Mrv0541 02231216092D          

 14 16  0  0  0  0            999 V2000
   -0.7234   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.3059    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02365

> <SMILES>
C1=CC2=CC=C3C=CC=NC3=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

> <INCHI_KEY>
InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.257909178567964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
180.068748266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-phenanthroline

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2885551266666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
180.2053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.79590425697476

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
53.900600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10-phenanthroline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,10-Phenanthroline

$$$$


definition_checksum: 20266776c1d905ae5d53103830d91011
format: sdf
definition:
  Mrv0541 02231216092D          

 26 29  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 N   0  3  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 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
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    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
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  5  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  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
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
 12 13  1  0  0  0  0
  8 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  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   3   1  26  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02366

> <SMILES>
NC(=[NH2+])c1cc2nc(nc2cc1Cl)C1=CC=CC(C2=CC=CC=C2)=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75541547080806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
361.085613797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14ClN4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
4.157200106779865

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
361.804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.37303259681331

> <JCHEM_PKA_STRONGEST_BASIC>
9.523769454065063

> <JCHEM_POLAR_SURFACE_AREA>
100.45

> <JCHEM_REFRACTIVITY>
134.44129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10762

$$$$


definition_checksum: e27dc1d0c6cfc83e8c6d10393bd81c97
format: sdf
definition:
  Mrv0541 02231216092D          

 28 29  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -4.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3234   -5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -5.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9034   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -5.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -6.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   -7.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564   -4.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920   -3.9751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457   -4.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -3.6396    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  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
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  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 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02367

> <SMILES>
CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ULDXUWXTVRRUND-SWLSCSKDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.60397146803662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
435.113391549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N3O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-1-[(4-butoxybenzene)sulfonyl]-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.46222480700000046

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
435.516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.59812487820346

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.705179416689685

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8652740898735924

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
101.32399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine

$$$$


definition_checksum: e36da627e4fa073695009116b16964bb
format: sdf
definition:
  Mrv0541 02231216092D          

 15 14  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  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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 N   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 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
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    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  6  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
  5 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>
DB02368

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=WMQMIOYQXNRROC-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49666670505811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
217.106255983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-(carbamoylamino)-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.8510329956666667

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
217.2224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.030159592147179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872736838174396

> <JCHEM_PKA_STRONGEST_BASIC>
-1.059428559813096

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
50.772800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-citrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-L-Citrulline

$$$$


definition_checksum: 1aff542a5ad8d2139d20f145b6080033
format: sdf
definition:
  Mrv0541 02231216092D          

 19 18  0  0  0  0            999 V2000
    9.2368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664   -3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    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
  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  3   7  -1  11  -1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02369

> <SMILES>
CN(CCO[P@]([O-])(=O)OP([O-])([O-])=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3

> <INCHI_KEY>
InChIKey=UWHNDWYDKGVRGE-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19897354240844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.055849959

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C9H18NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(S)-(2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato)]oxy}phosphonate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-1.0783385663088005

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
314.1892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1679942303485196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7561045453224362

> <JCHEM_PKA_STRONGEST_BASIC>
9.598223836460877

> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000001

> <JCHEM_REFRACTIVITY>
68.53430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(S)-(2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato)]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Aza-2,3-Dihydrogeranyl Diphosphate

$$$$


definition_checksum: 2a0c22711fc635af90d9a12d95a13f5e
format: sdf
definition:
  Mrv0541 02231216092D          

 15 14  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 N   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 C   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  2  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    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  1  0  0  0
  8 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>
DB02370

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=XCYPSOHOIAZISD-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.995835414371648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
218.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-4.964955333600096

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
218.2502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.563977383464328

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.660835998728441

> <JCHEM_PKA_STRONGEST_BASIC>
10.679503560662862

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
53.162600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nz-(1-Carboxyethyl)-Lysine

$$$$


definition_checksum: e245d59ab8433f405782dc1842d9bcce
format: sdf
definition:
  Mrv0541 02231216092D          

 14 13  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    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
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  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
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02371

> <SMILES>
OCC(CO)(CO)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)

> <INCHI_KEY>
InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.219814129174686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
229.062007907

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15NO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-4.477794652018752

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
229.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.157416860225283

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5262479191795775

> <JCHEM_PKA_STRONGEST_BASIC>
8.058197403816658

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
47.816399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid

$$$$


definition_checksum: 0331e7809220003048b0e5d79e1491e0
format: sdf
definition:
  Mrv0541 02231216092D          

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

> <DATABASE_ID>
DB02372

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)

> <INCHI_KEY>
InChIKey=UXKNAXNFIYFMIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.282095426022643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
123.079647303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylpyrimidin-4-amine

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.9001918083333335

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MASS>
123.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.347489944882918

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
37.4018

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethylpyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Dimethylpyrimidin-4-Amine

$$$$


definition_checksum: 8d6aa64821125327b9c2bcc4c67e896d
format: sdf
definition:
  Mrv0541 02231216102D          

 23 25  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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  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
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02373

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7+,10+;;;;/m0..../s1

> <INCHI_KEY>
InChIKey=FJSJQPRHXPUMLC-LRDMJOKZSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.445044502311106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
500.04025538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O7W

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(oxo)tungstendiol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.9845000000000006

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
500.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.943294653256828

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.299282426122168

> <JCHEM_PKA_STRONGEST_BASIC>
4.988440881945779

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
68.55330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine monotungstate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine Monotungstate

$$$$


definition_checksum: 52364a5c53e7abb6aa65a328c482b8d6
format: sdf
definition:
  Mrv0541 02231216102D          

 12 13  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   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  1  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7845    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  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  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>
DB02374

> <SMILES>
O[C@H]1CN2C=CN=C2[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=QMHSBFMMOLGPGR-JKUQZMGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28282649490135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
170.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.8359699963333334

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
170.1659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618304050244742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360120891975484

> <JCHEM_PKA_STRONGEST_BASIC>
5.606128354932544

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
39.7537

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylose-derived imidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylose-Derived Imidazole

$$$$


definition_checksum: cde1d958a242439f4e1344655d63c7cc
format: sdf
definition:
  Mrv0541 02231216102D          

 23 25  0  0  0  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  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 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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
  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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02375

> <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

> <INCHI_KEY>
InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.4723151682491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
318.037567296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.8527341423333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
318.2351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.606887183876487

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433059029268736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050760199655586

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
78.8431

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myricetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myricetin

> <SYNONYMS>
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one; Cannabiscetin; Myricetol

$$$$


definition_checksum: 1655f64131712e95f5c5c842d82cf689
format: sdf
definition:
  Mrv0541 02231216102D          

 13 13  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 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
    0.7145   -1.2375    0.0000 N   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  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  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  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02376

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=VBXHGXTYZGYTQG-MBMOQRBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5294682036848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
192.074621504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3R,4S,5R,6R)-2-(hydroxyimino)-6-(hydroxymethyl)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-3.353854004

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MASS>
192.1699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.849060259973339

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566791560363113

> <JCHEM_PKA_STRONGEST_BASIC>
0.597697252659634

> <JCHEM_POLAR_SURFACE_AREA>
125.54

> <JCHEM_REFRACTIVITY>
40.55029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3R,4S,5R,6R)-2-(hydroxyimino)-6-(hydroxymethyl)piperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Gluconhydroximo-1,5-Lactam

$$$$


definition_checksum: 6897498972b7ab03bd2e4b6e379b8b1e
format: sdf
definition:
  Mrv0541 02231216102D          

 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
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02377

> <SMILES>
NC1=Nc2ncnc2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H3,6,8,9,10,11)

> <INCHI_KEY>
InChIKey=IOJBSLDWMHFRAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.97413099490961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
150.041584775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopurin-6-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.1573833876666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
150.1182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.907098448422213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8661165973698206

> <JCHEM_POLAR_SURFACE_AREA>
97.54999999999998

> <JCHEM_REFRACTIVITY>
37.24229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanine

$$$$


definition_checksum: 96b2731f5a234d106a2df04fac1c4a88
format: sdf
definition:
  Mrv0541 02231216102D          

 52 53  0  0  1  0            999 V2000
    3.9448   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1813    0.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    3.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    2.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -1.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -0.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4355   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7457    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.5201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6133    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606    0.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0467   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    0.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2765   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0924   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -0.8661    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  6  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
 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  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  9 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02378

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@H](O)C[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28-,29+,30+,32-,33-/m0/s1

> <INCHI_KEY>
InChIKey=QJAPFAZHNSZLJE-KXZVVICLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
79.33822827615413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
730.46291299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H62N6O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.776168999333329

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
730.9343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.306388836587036

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.17415947645854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.00955247948355542

> <JCHEM_POLAR_SURFACE_AREA>
204.05999999999997

> <JCHEM_REFRACTIVITY>
195.86680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-5-{[(4S,7R)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}-2,7-dimethyloctanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02378

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MMI-175

$$$$


definition_checksum: a6cdc5518718545d77bd9c38c885f256
format: sdf
definition:
  Mrv0541 02231216102D          

 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  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  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
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02379

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=WQZGKKKJIJFFOK-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.303075125034077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Glucose

$$$$


definition_checksum: 7d52ae5bdc47c0a5c487dba643a89d26
format: sdf
definition:
  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
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   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    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
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  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
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02380

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01061256029938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
412.018515712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.696428514121602

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
412.1865

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3256418416911413

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286544433691713

> <JCHEM_PKA_STRONGEST_BASIC>
2.66643634216534

> <JCHEM_POLAR_SURFACE_AREA>
202.03000000000003

> <JCHEM_REFRACTIVITY>
81.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02380

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyinosine

$$$$


definition_checksum: cb704e8fa23f7853fed65914f4effa04
format: sdf
definition:
  Mrv0541 02231216102D          

 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 N   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
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02381

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=KOBHCUDVWOTEKO-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.729279589647696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
176.09094027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid

> <ALOGPS_LOGP>
-3.62

> <JCHEM_LOGP>
-3.715715853615276

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
176.1738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819951394881304

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.081528980631567

> <JCHEM_PKA_STRONGEST_BASIC>
10.565820454792485

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
61.535900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nor-N-Omega-Hydroxy-L-Arginine

$$$$


definition_checksum: 7fd1c7ef764056727a81519e50c9a60a
format: sdf
definition:
  Mrv0541 02231216102D          

 22 23  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  1  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  5  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  3  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
    1.7613   -4.5956    0.0000 C   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
    1.4257   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  12  -1  14   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02382

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P@@](O)([O-])=O)[N+]1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=JOUIQRNQJGXQDC-AXTSPUMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5907462516875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
335.040617563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(2R,3R,4R,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-5.437405301471745

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
335.2039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7699728752362693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2008412850114558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319661030900226

> <JCHEM_POLAR_SURFACE_AREA>
160.45999999999998

> <JCHEM_REFRACTIVITY>
68.76350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
namn

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Namn

$$$$


definition_checksum: e47eb5ac0058d9272eabb0aeab82fd0f
format: sdf
definition:
  Mrv0541 02231216102D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02384

> <SMILES>
OC1=CC=C(\C=C(/F)C([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5-

> <INCHI_KEY>
InChIKey=SBIZDOWXYPNTOJ-YVMONPNESA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.055957118223105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
181.030097263

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C9H6FO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.760130515

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
181.1405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.247830226809787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.970064681219655

> <JCHEM_PKA_STRONGEST_BASIC>
-5.974791023226886

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
56.0808

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-2-Fluoro-P-Hydroxycinnamate

$$$$


definition_checksum: f2c1a5633f08fbdece9f3b915ab25908
format: sdf
definition:
  Mrv0541 02231216102D          

 18 19  0  0  1  0            999 V2000
    0.0000    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
    1.4289    0.0000    0.0000 N   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 N   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 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
    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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  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
    5.7158   -1.6500    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
  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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02385

> <SMILES>
NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

> <INCHI_KEY>
InChIKey=BMQYVXCPAOLZOK-INEUFUBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.351238366869286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
253.081103865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.752333907333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
253.2147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461214092087776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985899075187147

> <JCHEM_PKA_STRONGEST_BASIC>
0.9843914152857309

> <JCHEM_POLAR_SURFACE_AREA>
153.95

> <JCHEM_REFRACTIVITY>
60.11019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Neopterin

$$$$


definition_checksum: 5d03f8eaa94ecd256e27db2991b72062
format: sdf
definition:
  Mrv0541 02231216102D          

 10  9  0  0  1  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    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
    1.9520   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02386

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=HGCAUCAWEADMPM-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.894157112625246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.071129831

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14NO3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-amino-3-methylbutyl]phosphonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.4036519010848436

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
167.1433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.935064000912396

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2424846012355104

> <JCHEM_PKA_STRONGEST_BASIC>
10.228822367843486

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
38.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-amino-3-methylbutylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Leucine Phosphonic Acid

$$$$


definition_checksum: 68a06ce0369576370ec3e256f064eb4e
format: sdf
definition:
  Mrv0541 02231216102D          

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

> <DATABASE_ID>
DB02387

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=JZKXXXDKRQWDET-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.126926892536638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.4885992058454256

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
181.1885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.753488892788807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.002030221886422

> <JCHEM_PKA_STRONGEST_BASIC>
9.135851491966235

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyphenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxyphenylalanine

$$$$


definition_checksum: cf3281121ab7d8c9f1beed01122bbe62
format: sdf
definition:
  Mrv0541 02231216102D          

 35 39  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  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 N   0  0  0  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
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  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
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    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
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  7 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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  1  0  0  0  0
 23 28  1  0  0  0  0
 21 29  2  0  0  0  0
 17 29  1  0  0  0  0
  5 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
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02388

> <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CCCCC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)

> <INCHI_KEY>
InChIKey=UQFRSHRWRKYNDE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.18759849943899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
512.222200532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H34Cl2N6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.4059909993333335

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
513.505

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073473993448847

> <JCHEM_PKA_STRONGEST_BASIC>
10.01523407727319

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
144.88819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

$$$$


definition_checksum: 54455225c2a656459bb869bcd4e37b29
format: sdf
definition:
  Mrv0541 02231216102D          

 24 26  0  0  0  0            999 V2000
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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 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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  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
  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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
  9 19  1  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   2   1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02390

> <SMILES>
C[NH+](C)CCNC(=O)C1=CC=CC2=C(N)C3=C([NH+]=C12)C(Br)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2

> <INCHI_KEY>
InChIKey=NROQPXQSDDINMC-UHFFFAOYSA-P

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73832821489644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
388.089873961

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C18H21BrN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-4-bromo-5-{[2-(dimethylazaniumyl)ethyl]carbamoyl}acridin-10-ium

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
2.5390151073333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MASS>
389.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.709983915299048

> <JCHEM_PKA_STRONGEST_BASIC>
8.52450416002751

> <JCHEM_POLAR_SURFACE_AREA>
73.7

> <JCHEM_REFRACTIVITY>
113.14950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-amino-4-bromo-5-{[2-(dimethylaminio)ethyl]carbamoyl}acridin-10-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide

$$$$


definition_checksum: d9fccf54b6fe63e9769681734024e011
format: sdf
definition:
  Mrv0541 02231216102D          

 19 20  0  0  0  0            999 V2000
   -2.4919    4.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    4.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    3.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    3.1612    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  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02391

> <SMILES>
NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)

> <INCHI_KEY>
InChIKey=XYCDSKWPYZSIDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.238680275690218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
268.128388408

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.6593807695408755

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
268.2724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.745513461248056

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.724388885707105

> <JCHEM_PKA_STRONGEST_BASIC>
8.769792683845319

> <JCHEM_POLAR_SURFACE_AREA>
137.79

> <JCHEM_REFRACTIVITY>
69.21039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One

$$$$


definition_checksum: 8d5bba57317bc5c082945e362f05e3fc
format: sdf
definition:
  Mrv0541 02231216102D          

 18 18  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   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 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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 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
    1.2822    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  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  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02393

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=YBOWGOLYQKBCFB-BXKVDMCESA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.653954229582173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
308.006219692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.529336245333333

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
308.1169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8765468082639636

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1191532700906537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6256711600395697

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
54.806900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate

$$$$


definition_checksum: 9f8de5c06c09330a38b4d15b036c2e01
format: sdf
definition:
  Mrv0541 02231216102D          

 12 13  0  0  1  0            999 V2000
   -0.7612   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908   -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  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02394

> <SMILES>
OC[C@]12O[C@H]1C[C@H](O)[C@@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4-,5+,6+,7-/m0/s1

> <INCHI_KEY>
InChIKey=BDIDRHMZXLEMIZ-TYDWOXHJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.348091929906136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,6S)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.696344697

> <ALOGPS_LOGS>
0.82

> <JCHEM_MASS>
176.1672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.763373199602896

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.626411824291669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1488620585769755

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
37.3497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiranpseudoglucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxiranpseudoglucose

$$$$


definition_checksum: 7fa2abf5fe1429f319b30f27b80cadc2
format: sdf
definition:
  Mrv0541 02231216102D          

 21 23  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    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
    1.3556    0.9521    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -2.2374    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
    1.3556   -2.3479    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
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02395

> <SMILES>
CN1C(CCCO)=C(CO)C2=C1C(=O)C=C(N1CC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3

> <INCHI_KEY>
InChIKey=JCCDRCRHGKFTQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.95442151898456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.8312319530000002

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
290.3144

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7735978378809

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60162642447245

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6453412260496294

> <JCHEM_POLAR_SURFACE_AREA>
82.53999999999999

> <JCHEM_REFRACTIVITY>
80.46069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methylindole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol

$$$$


definition_checksum: e38cbe80f73feb746cc041e96d72c449
format: sdf
definition:
  Mrv0541 02231216102D          

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

> <DATABASE_ID>
DB02396

> <SMILES>
CCNC

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=LIWAQLJGPBVORC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.722893849431834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
59.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(methyl)amine

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.16392948300000007

> <ALOGPS_LOGS>
0.85

> <JCHEM_MASS>
59.1103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53645335179353

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
19.442

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylethylamine

$$$$


definition_checksum: b50430d6e968f8d66136438f2e0e0e02
format: sdf
definition:
  Mrv0541 02231216102D          

 21 21  0  0  1  0            999 V2000
   -2.1434   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  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 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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02397

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8+,9+,11-/m1/s1

> <INCHI_KEY>
InChIKey=REDMNGDGDYFZRE-MPXQLOKASA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.737419840515415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
308.121965626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-5.946676984991807

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MASS>
308.2851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231575259816037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.804419564291214

> <JCHEM_PKA_STRONGEST_BASIC>
8.818896684979457

> <JCHEM_POLAR_SURFACE_AREA>
171.57

> <JCHEM_REFRACTIVITY>
65.55560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-(2-Acetamido-2-Deoxy-Alpha-D-Galactopyranosyl)-L-Serine

$$$$


name: 239
definition_checksum: 38edeae50739d85888194770c43e6317
format: sdf
definition:
239
  Mrv0541 02231216102D          

 24 26  0  0  0  0            999 V2000
   -4.6514    0.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    2.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -1.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4 13  1  0  0  0  0
  5  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 14  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02398

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=NLBDETRVUYOIHQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10150932033673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
318.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.7470396530784515

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
318.3724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.049846995639378

> <JCHEM_PKA_STRONGEST_BASIC>
11.212724470181115

> <JCHEM_POLAR_SURFACE_AREA>
104.99

> <JCHEM_REFRACTIVITY>
108.18759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02398

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$


definition_checksum: 590f0bcb19157fa52c7b2fbe6fe9957f
format: sdf
definition:
  Mrv0541 02231216112D          

 11 10  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  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  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  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
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02399

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=SKCKOFZKJLZSFA-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.253736524047184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
166.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.683108882

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
166.1724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.642051755496475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69525446645461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106409022417

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
36.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-rhamnitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Rhamnitol

$$$$


name: 936
definition_checksum: 76d72466a70d1a2937d2e63e3304d9ff
format: sdf
definition:
936
  Mrv0541 02231216112D          

 26 28  0  0  0  0            999 V2000
    2.4981   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    3.3140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2451    3.9271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6041    3.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.2019    0.0000 C   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
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 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 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02400

> <SMILES>
COC1=CC(=O)C2=C(C(COC3=CC=C(C=C3)[N+]([O-])=O)=C(C)N2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3

> <INCHI_KEY>
InChIKey=IBLWSLZYYZHSRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73424701510021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
356.100836254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.018396324666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
356.3294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612915333506788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612573393481456

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
95.98499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione

$$$$


definition_checksum: 9e59cdd208f82d0dd5318882348fe645
format: sdf
definition:
  Mrv0541 02231216112D          

  9  9  0  0  0  0            999 V2000
    2.1913    1.6913    0.0000 O   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
    2.6329    0.3323    0.0000 O   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 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  0  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  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02401

> <SMILES>
OC(=O)C1=NON=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=IBRWUZLLHSXPKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.242254477044952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
130.001456562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.5464165369999999

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MASS>
130.059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9539922928029156

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.404685593890624

> <JCHEM_PKA_STRONGEST_BASIC>
-5.707390690193092

> <JCHEM_POLAR_SURFACE_AREA>
96.45

> <JCHEM_REFRACTIVITY>
25.6072

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid

$$$$


name: MQ1
definition_checksum: ba7d162862c7ff03adef5d99f7c0e1ef
format: sdf
definition:
MQ1
  Mrv0541 02231216112D          

 21 23  0  0  0  0            999 V2000
   -0.9766   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -0.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    2.8046    0.0000 C   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  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02402

> <SMILES>
COC1=CC=C(OC2=CC=CC3=NC(N)=NC(N)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
InChIKey=CPZJZAIZIMCJRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.88995729106172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.111675712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methoxyphenoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.383070099666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
282.2973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.481448812347537

> <JCHEM_PKA_STRONGEST_BASIC>
7.282947748672868

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
81.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-methoxyphenoxy)quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine

$$$$


definition_checksum: ff6ea3379b020c60c87dc71a28e01700
format: sdf
definition:
  Mrv0541 02231216112D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  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>
DB02403

> <SMILES>
NC1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

> <INCHI_KEY>
InChIKey=FTZQXOJYPFINKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.382626821048738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
111.048427402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6FN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroaniline

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2870217983333332

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
111.1169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.2640650397512

> <JCHEM_PKA_STRONGEST_BASIC>
2.4291930975682585

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoroaniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Fluoroaniline

$$$$


name: PE7
definition_checksum: 2d23164ee31d43829c323010fb0fc962
format: sdf
definition:
PE7
  Mrv0541 02231216112D          

 22 21  0  0  0  0            999 V2000
   -7.5842   -0.1964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    0.2161    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02404

> <SMILES>
OCCOCCOCCOCCOCCOCCOCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2

> <INCHI_KEY>
InChIKey=ACMBXVJDKVNCGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12970368846413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
342.171224004

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.39507019466666676

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
342.449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.121158570047815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96722727672053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
86.9972

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-Thio-Heptaethylene Glycol

$$$$


name: BRC
definition_checksum: 46991e637af70e1cc0b38881d6e7ecff
format: sdf
definition:
BRC
  Mrv0541 02231216112D          

 15 14  0  0  0  0            999 V2000
   -4.0710    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    0.1832    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02405

> <SMILES>
OC(=O)CCCCCCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

> <INCHI_KEY>
InChIKey=YYKBWYBUCFHYPR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.299251756081482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.088142627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23BrO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-bromododecanoic acid

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.5817166196666665

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
279.214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
66.6428

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-bromododecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Bromododecanoic Acid

$$$$


definition_checksum: 51bbaaeffa8147c1b1131f83da857d2f
format: sdf
definition:
  Mrv0541 02231216112D          

  7  6  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
    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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02406

> <SMILES>
CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <INCHI_KEY>
InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22505926200514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3663274626666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
102.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.013807378650193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-valeric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Valeric Acid

$$$$


name: CMG
definition_checksum: e05a18e9855c78b595d3121fec4b765b
format: sdf
definition:
CMG
  Mrv0541 02231216112D          

 18 20  0  0  0  0            999 V2000
    1.3260   -1.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -2.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -1.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -2.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02407

> <SMILES>
NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=MWGXGTJJAOZBNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.699594843171568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.143310191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-9H-purin-2-amine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.104385294666667

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
247.2963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.018191915909107

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97686229997806

> <JCHEM_PKA_STRONGEST_BASIC>
3.76888692757307

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
68.7535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylmethoxy)-9H-purin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-O-Cyclohexylmethyl Guanine

$$$$


name: M1C
definition_checksum: 556067f3207925cacf5cb394ec967e87
format: sdf
definition:
M1C
  Mrv0541 02231216112D          

 15 15  0  0  0  0            999 V2000
   -2.9209   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3650    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02408

> <SMILES>
[H][C@](N)(CCCC)C(O)(O)CNC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=AYBDGNNJGBFOBQ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.667931872075616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.4839180223333342

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
202.2939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.035021448894515

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.20230522706527

> <JCHEM_PKA_STRONGEST_BASIC>
9.331202274587007

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
55.428999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol

$$$$


definition_checksum: f8ea74009ec523b206f757f3e410fd4c
format: sdf
definition:
  Mrv0541 02231216112D          

 10 11  0  0  1  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02409

> <SMILES>
CC1(C)[C@H]2CC[C@]1(C)NC2

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=OLTRGBMOWPXXIG-CBAPKCEASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.024022883799624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
139.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6322450179999999

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
139.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.354123392142153

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
42.753499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4s)-2-azabornane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1r,4s)-2-Azabornane

$$$$


name: Structure #1
definition_checksum: 5ab50b65c87bbebe797e688125dd9f01
format: sdf
definition:
Structure #1
  Mrv0541 02231216112D          

 29 30  0  0  0  0            999 V2000
    1.7410   -1.6208    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
    4.4683   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    1.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.5812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -3.0882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02410

> <SMILES>
CC(=O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

> <INCHI_KEY>
InChIKey=GYRGKLZCJRVYRV-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56987905141938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
467.055532382

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H21N4O8P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-6.877524221388647

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
467.351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.197830748953873

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778304177449427

> <JCHEM_PKA_STRONGEST_BASIC>
5.528267165590163

> <JCHEM_POLAR_SURFACE_AREA>
186.03999999999996

> <JCHEM_REFRACTIVITY>
105.20779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide

$$$$


definition_checksum: ccbce6d5dedaf62dc54f7673a4100254
format: sdf
definition:
  Mrv0541 02231216112D          

 41 43  0  0  1  0            999 V2000
   -2.3345   -4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -2.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.7815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2720   -3.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.7815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1350   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -4.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -5.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -4.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698   -5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -6.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -5.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -6.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -4.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -0.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    0.0763    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  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 32  1  0  0  0  0
  6 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>
DB02411

> <SMILES>
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1

> <INCHI_KEY>
InChIKey=HOUHLOFMBSYNBO-KKUQBAQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.18350345397574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
588.261770344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H40N4O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.1860342499999996

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
588.715

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24448627816808

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.736596763373699

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1078810260439393

> <JCHEM_POLAR_SURFACE_AREA>
168.13

> <JCHEM_REFRACTIVITY>
153.3388999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2

$$$$


definition_checksum: 865183172ec10129713bf8408e406006
format: sdf
definition:
  Mrv0541 02231216112D          

  6  6  0  0  0  0            999 V2000
    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 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  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
  1  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02412

> <SMILES>
C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

> <INCHI_KEY>
InChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.019821750465546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxane

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9749155666666662

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MASS>
86.1323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647575580587

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
25.1545

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydropyran

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrahydropyran

$$$$


definition_checksum: 92d178f03049d4b9ad20c57ac01170c7
format: sdf
definition:
  Mrv0541 02231216112D          

 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 S   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>
DB02413

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=MWFRVMDVLYIXJF-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72162660468277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
165.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-3.354975376677349

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
165.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.545946415076667

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2558058311420273

> <JCHEM_PKA_STRONGEST_BASIC>
9.139540673511863

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
39.37010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyethylcysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02413

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyethylcysteine

$$$$


definition_checksum: dc2dc3ed4e29e084a759a2ab3a2e5978
format: sdf
definition:
  Mrv0541 02231216112D          

 17 19  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  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  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
  6 10  4  0  0  0  0
  4 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
  2 17  1  0  0  0  0
 17 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02414

> <SMILES>
O=C1N[C@H](Cc2cncn2)C(=O)N2CCC[C@@H]12

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.57115231873293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.10385068

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,8aS)-3-(imidazol-4-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-1.3666072903333328

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
233.2465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.523411466902058

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.444398542687614

> <JCHEM_PKA_STRONGEST_BASIC>
2.769597154834759

> <JCHEM_POLAR_SURFACE_AREA>
75.19

> <JCHEM_REFRACTIVITY>
58.64640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8aS)-3-(imidazol-4-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

$$$$


name: OES
definition_checksum: a769af910515655dbbd3a353200b42ea
format: sdf
definition:
OES
  Mrv0541 02231216112D          

 13 12  0  0  0  0            999 V2000
   -3.5725   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.1879    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.8577    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.2246    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  6  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02415

> <SMILES>
CCCCCCCC[S@@](=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1

> <INCHI_KEY>
InChIKey=IRJUEMKMQDEOTQ-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.546042166232954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.134050638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-octane-1-sulfinyl]ethan-1-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.3085844506666657

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
206.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.18183577911573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.719265030214779

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.3501

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(R)-octane-1-sulfinyl]ethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02415

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Octyl-2-Hydroxyethyl Sulfoxide

$$$$


definition_checksum: 096b4cba53355fecc11b30466233119e
format: sdf
definition:
  Mrv0541 02231216112D          

 20 22  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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 I   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   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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>
DB02416

> <SMILES>
NC1=NC=NC2=C1[C@H](I)NN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6+,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=IPMOTTQXPAXTMS-MOQPINPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.520863236068806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
395.009047381

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14IN5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-0.638560502

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
395.1537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.925787518644519

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.536366310095978

> <JCHEM_PKA_STRONGEST_BASIC>
7.831775041603113

> <JCHEM_POLAR_SURFACE_AREA>
136.99

> <JCHEM_REFRACTIVITY>
98.64830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

$$$$


definition_checksum: fe4e3afe0262cf460744d8fac012d974
format: sdf
definition:
  Mrv0541 02231216112D          

 10 10  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
    2.1434   -0.4125    0.0000 Br  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 Br  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 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02417

> <SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
InChIKey=BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.916751889581263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.773402659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Br3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-tribromophenol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.975938370333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
330.799

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.340603911216874

> <JCHEM_PKA_STRONGEST_BASIC>
-7.705769676711728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.907300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tribromophenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02417

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4,6-Tribromophenol

$$$$


definition_checksum: fbf4decde3a540cf0aa33c286452d204
format: sdf
definition:
  Mrv0541 02231216112D          

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

> <DATABASE_ID>
DB02418

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+

> <INCHI_KEY>
InChIKey=OWBTYPJTUOEWEK-ZXZARUISSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.827093542014602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-butane-2,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.37552903133333315

> <ALOGPS_LOGS>
0.83

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.678062098346835

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.224481598439645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006341228739074

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.391199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R,R)-2,3-butanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R,R)-2,3-Butanediol

$$$$


name: E1P
definition_checksum: e0fbc37decfa861e5021d3bd218e6d91
format: sdf
definition:
E1P
  Mrv0541 02231216112D          

 13 13  0  0  0  0            999 V2000
   -0.6606   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -0.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02419

> <SMILES>
CCOC(=O)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3

> <INCHI_KEY>
InChIKey=ASBDXHCMVYVJQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.669672848443142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-oxo-2-(piperidin-1-yl)acetate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9630594239999992

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
185.2203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.534235325680874

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
47.71390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-oxo-2-(piperidin-1-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Oxo(Piperidin-1-Yl)Acetate

$$$$


definition_checksum: 7ab6a9790595258fb45e1a46451bab33
format: sdf
definition:
  Mrv0541 02231216112D          

 14 14  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  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
    0.0000    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
    0.7145    3.7125    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
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02420

> <SMILES>
NCC1=CC=C(NC(=O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=RKILOCCSAVHHJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.2114226190655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
194.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(aminomethyl)phenyl]carbamoyl}formic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9665155521200053

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
194.1873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.162237522816188

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5204194269666704

> <JCHEM_PKA_STRONGEST_BASIC>
9.471257092770784

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
51.1893

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[4-(aminomethyl)phenyl]carbamoyl}formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,

$$$$


definition_checksum: ef682b2e31c41434a7e2bea1b0dbd520
format: sdf
definition:
  Mrv0541 02231216112D          

 36 38  0  0  1  0            999 V2000
   -3.3396   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.7792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9106   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0540   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -5.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 18 23  1  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02421

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HSCJRCZFDFQWRP-LJMZODOWSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80697427766876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
566.055020376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O17P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
566.3018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563251336694855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.4558

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-Mannose

$$$$


definition_checksum: da02cb339a0d32876592edd2b57d1690
format: sdf
definition:
  Mrv0541 02231216112D          

 24 25  0  0  1  0            999 V2000
   -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
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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   -2.4750    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
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02422

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=WAYOKHSZGNFKSX-JGVJERAOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.898723386059075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
372.109017678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-3.6439458500000006

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MASS>
372.389

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.909502559091504

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.341584300246357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979753038871131

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
79.23190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside

$$$$


definition_checksum: f54bbef9e6040686b4df1e1a2636b6f1
format: sdf
definition:
  Mrv0541 02231216112D          

  9  8  0  0  1  0            999 V2000
   -0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 P   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
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02423

> <SMILES>
OP(O)(=O)O[P@](O)([S-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1

> <INCHI_KEY>
InChIKey=HWTUHTNZLQJJEV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.084396256785272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
192.912556542

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
H3O6P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(sulfanidyl)phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-0.6963212819999999

> <JCHEM_MASS>
193.033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.837948463106372

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8904538695060769

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
32.394

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(sulfanidyl)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiopyrophosphate

$$$$


definition_checksum: a30c0e3ce85e7fb3b1571840045b5809
format: sdf
definition:
  Mrv0541 02231216112D          

 40 41  0  0  1  0            999 V2000
    4.9594   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3606    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1437    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    2.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    4.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    5.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    4.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0233    4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    3.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3484    3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    2.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    2.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    1.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2301    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2946   -0.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  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
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 19 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  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
 15 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02424

> <SMILES>
CO[C@@H]1C[C@@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(C)=C/[C@@H](C)[C@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17+,22+,23+,24+,26+/m0/s1

> <INCHI_KEY>
InChIKey=QTQAWLPCGQOSGP-GBTDJJJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.766733360997435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
560.273380888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H40N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9R,12R,13R,14R,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.1511946746666673

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
560.6359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.920655055826852

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.76690584472058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2771055716242437

> <JCHEM_POLAR_SURFACE_AREA>
163.48

> <JCHEM_REFRACTIVITY>
152.6793

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9R,12R,13R,14R,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Geldanamycin

$$$$


definition_checksum: a7c53b50d7879ec041793c3a76f07c4c
format: sdf
definition:
  Mrv0541 02231216122D          

 26 25  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02425

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3

> <INCHI_KEY>
InChIKey=DWMMZQMXUWUJME-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.202236064125216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
368.36543078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H48O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl octanoate

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
9.504650508333334

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MASS>
368.6367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423976

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
114.13029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyl octanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexadecyl Octanoate

$$$$


definition_checksum: adae4ab49b9ec8af532d9bc8ece9a95e
format: sdf
definition:
  Mrv0541 02231216122D          

 52 56  0  0  1  0            999 V2000
    4.0654   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -2.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -1.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   -0.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4936   -0.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6842   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    2.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3460    2.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8358    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124    0.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9218    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -0.4202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437   -0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859    0.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0078   -1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3890   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034   -2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562   -2.9224    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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 15 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
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  2  0  0  0  0
 41 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02426

> <SMILES>
CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@H]4CC[C@@H]5C[C@@]4(CC[C@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@@H](COO)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1

> <INCHI_KEY>
InChIKey=CYBVQIBJEFQVPD-GWDNDVLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
75.01314684476473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
786.20747067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H46O19S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.5456240552775151

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
786.816

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.697919044798346

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3183782268203377

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6892590738477068

> <JCHEM_POLAR_SURFACE_AREA>
296.24999999999994

> <JCHEM_REFRACTIVITY>
168.78690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyatractyloside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxyatractyloside

$$$$


name: COG
definition_checksum: b60956bd8ee881c9fa05efa9e59d5e8d
format: sdf
definition:
COG
  Mrv0541 02231216122D          

 25 27  0  0  0  0            999 V2000
   -3.5803   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -0.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02427

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
InChIKey=YBJANOUTWRTBDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65380906860905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.5576286269999993

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
339.3916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.535139613683146

> <JCHEM_PKA_STRONGEST_BASIC>
7.403205049321229

> <JCHEM_POLAR_SURFACE_AREA>
99.52

> <JCHEM_REFRACTIVITY>
100.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline

$$$$


name: QND
definition_checksum: 3ed99518a23ab1f567f1215b8c418277
format: sdf
definition:
QND
  Mrv0541 02231216122D          

 13 14  0  0  0  0            999 V2000
   -0.3867   -0.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  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
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02428

> <SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)

> <INCHI_KEY>
InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.268436644483714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
173.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.0101197009518392

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
173.1681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0732358228251755

> <JCHEM_PKA_STRONGEST_BASIC>
4.89143108514837

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
46.8635

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinaldic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinaldic Acid

$$$$


name: INV
definition_checksum: 31a084bb4768a9cb1a3f0ac0f93c2cda
format: sdf
definition:
INV
  Mrv0541 02231216122D          

 21 22  0  0  0  0            999 V2000
    0.6722   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -2.2536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -2.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.9339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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 15  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
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02429

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

> <INCHI_KEY>
InChIKey=IXDVPACDZDRCTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85827335162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.063091187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13FN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.5207679993333332

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
308.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.45170980806995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949555719714253

> <JCHEM_PKA_STRONGEST_BASIC>
-1.336080589618169

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.02000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide

$$$$


definition_checksum: f17abd371497e88f2d56544a3594ca2b
format: sdf
definition:
  Mrv0541 02231216122D          

 27 28  0  0  1  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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 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
   -3.5724   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    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 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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 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
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
  5 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02430

> <SMILES>
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=LABSPYBHMPDTEL-JGZVXCDNSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06505091932871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
422.082541956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23O14P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
422.2764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
79.20960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trehalose-6-Phosphate

$$$$


definition_checksum: aa2b52bb1813e799300a8964c0f05dd7
format: sdf
definition:
  Mrv0541 02231216122D          

 29 30  0  0  1  0            999 V2000
   -5.4851    3.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    4.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    3.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    3.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6511    3.9225    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
   -0.1830    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6585    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9995    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2624    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    3.9995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    2.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3706    2.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    1.8413    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  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  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  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02431

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=PCDQPRRSZKQHHS-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71753350914323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
482.984511771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N3O14P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-4.316183415363791

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
483.1563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.518725448953277

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9112815682952728

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5361411171792835

> <JCHEM_POLAR_SURFACE_AREA>
268.2

> <JCHEM_REFRACTIVITY>
87.16350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Triphosphate

$$$$


definition_checksum: 281ca1b50f89b8f409ab9703d926c151
format: sdf
definition:
  Mrv0541 02231216122D          

 48 51  0  0  1  0            999 V2000
   -0.5463    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    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
    0.8826   -0.2092    0.0000 C   0  0  0  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
    1.5971   -1.4467    0.0000 C   0  0  1  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
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.0967    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
    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
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.7428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  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
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 22 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02432

> <SMILES>
COC(=O)C1=CC(C[C@@H](NC(C)=O)C(=O)N[C@@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=CC=C1C(F)(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m1/s1

> <INCHI_KEY>
InChIKey=RLLAUERCSKPFGD-FQLXRVMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88935822497339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
661.24355797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H36FN3O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.541087074333332

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MASS>
661.6734

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.873694970354705

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2473366980739664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4291667827776329

> <JCHEM_POLAR_SURFACE_AREA>
179.41

> <JCHEM_REFRACTIVITY>
169.79380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU90395

$$$$


definition_checksum: e80043368df5405cb8aa56264c5000ee
format: sdf
definition:
  Mrv0541 02231216122D          

 25 24  0  0  1  0            999 V2000
    3.8175    5.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    4.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    4.9452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    4.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6470    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    4.8308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5420    5.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    4.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7401    3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9291    5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    4.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    3.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    4.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    4.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.0003    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
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  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  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
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02433

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1

> <INCHI_KEY>
InChIKey=ATILYNKCRYHYEP-YGBUUZGLSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
33.790852258815356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
415.064462851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H23NO13P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-7.001443964215462

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
415.2253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.494156745931047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7957624682247735

> <JCHEM_PKA_STRONGEST_BASIC>
5.547984619251255

> <JCHEM_POLAR_SURFACE_AREA>
248.90999999999997

> <JCHEM_REFRACTIVITY>
78.90219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

$$$$


name: 4TB
definition_checksum: a479281ccbf18679e6798fb2d985d840
format: sdf
definition:
4TB
  Mrv0541 02231216122D          

 11 11  0  0  0  0            999 V2000
   -1.5757    0.3251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02434

> <SMILES>
OC(=O)CCCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)

> <INCHI_KEY>
InChIKey=VYTXLSQVYGNWLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.657053002314075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.040150254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(thiophen-2-yl)butanoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.413012808333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
170.229

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.940345903806706

> <JCHEM_PKA_STRONGEST_BASIC>
-8.003201820454375

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-thienyl)butyric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Thienyl)Butyric Acid

$$$$


definition_checksum: 41177a8e60d1f6ca96de64d5c94e76af
format: sdf
definition:
  Mrv0541 02231216122D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  3  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  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
  3  8  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02435

> <SMILES>
[NH3+]CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1

> <INCHI_KEY>
InChIKey=AVKNGPAMCBSNSO-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.736596695723588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
114.128274517

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H16N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexylmethanaminium

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
1.4888244030000002

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
114.2086

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.220225024227824

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
46.956599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminomethylcyclohexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminomethylcyclohexane

$$$$


definition_checksum: eede9d68a59e39c0deded30ffe341eef
format: sdf
definition:
  Mrv0541 02231216122D          

 39 40  0  0  1  0            999 V2000
    4.2868   -2.4750    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   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
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    4.2868    4.1250    0.0000 O   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
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
 15 16  1  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
  9 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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  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
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02436

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=BKONADSQADEJJP-NHCUHLMSSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
54.592969496889886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
543.221679669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2R)-2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)-2-(pentylcarbamoyl)ethyl]phenoxy}propanedioic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.989497312

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
543.5656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.763590197564744

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.316741691361355

> <JCHEM_POLAR_SURFACE_AREA>
191.35999999999999

> <JCHEM_REFRACTIVITY>
137.05240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(2R)-2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)-2-(pentylcarbamoyl)ethyl]phenoxy}propanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenoxy}Malonic Acid

$$$$


definition_checksum: 850914f5f711df74c5c8e1ab2f9147c6
format: sdf
definition:
  Mrv0541 02231216122D          

 12 11  0  0  1  0            999 V2000
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  2  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
    2.2836    2.1434    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02437

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=XHKWPAAHPLALGC-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.063258073179163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5S)-5-amino-6-hydroxyhexyl]carbamic acid

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-3.0021578205129162

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
176.2135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.127816335125083

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.12853497611

> <JCHEM_PKA_STRONGEST_BASIC>
9.833358645096128

> <JCHEM_POLAR_SURFACE_AREA>
95.58000000000001

> <JCHEM_REFRACTIVITY>
44.240399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-amino-6-hydroxyhexylcarbamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5r)-5-Amino-6-Hydroxyhexylcarbamic Acid

$$$$


definition_checksum: b038d2a0812db336955d49bc0b7920d5
format: sdf
definition:
  Mrv0541 02231216122D          

 13 12  0  0  1  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   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
    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
    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
  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02438

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6+,7+/m1/s1

> <INCHI_KEY>
InChIKey=OFSVCCCZZQKHKQ-PIYBLCFFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.24694815285617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
194.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.6239053883333328

> <ALOGPS_LOGS>
0.42

> <JCHEM_MASS>
194.1825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.64022041298886

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.478003357189127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745070630761212

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
42.312999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02438

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-O-Methylfructose in Linear Form

$$$$


definition_checksum: ce1d09045e8feece24329aeb379797fb
format: sdf
definition:
  Mrv0541 02231216122D          

  8  7  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02440

> <SMILES>
CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.41530104779647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.020275222666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.6102

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-octane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Octane

$$$$


name: BDI
definition_checksum: 1d5b882e5724eb9cfe61556aa4767777
format: sdf
definition:
BDI
  Mrv0541 02231216122D          

 15 16  0  0  0  0            999 V2000
    0.4413   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.9257    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  7  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02441

> <SMILES>
CCCCC1=NC2=C(N1)C(=O)NNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)

> <INCHI_KEY>
InChIKey=DQHJYYALMHIEAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.300134332565733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.096025648

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.015484698000000213

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
208.2172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.842899507090998

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4236647036162795

> <JCHEM_PKA_STRONGEST_BASIC>
0.0457287649893553

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
53.3447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-1H,5H,6H-imidazo[4,5-d]pyridazine-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione

$$$$


definition_checksum: 3fd21747f6ddf66882d95cdab14393d8
format: sdf
definition:
  Mrv0541 02231216122D          

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

> <DATABASE_ID>
DB02442

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=CFDIKEIPXZDMLP-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.46982439136778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
199.946204513

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6NO4Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-amino-2-carboxyethane]selenonyl

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-4.449916424357012

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
199.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0490098598448334

> <JCHEM_PKA_STRONGEST_BASIC>
7.724751238305101

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
35.22950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-2-carboxyethaneselenonyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02442

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dioxyselenocysteine

$$$$


definition_checksum: fe1993e9ca871aa57540728222dc9221
format: sdf
definition:
  Mrv0541 02231216122D          

 33 34  0  0  1  0            999 V2000
    1.4289   -3.3000    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9605    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    2.6907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.4849    0.0000 S   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
    3.5724   -2.0625    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   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
    7.1447   -0.8250    0.0000 O   0  5  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
  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  1  0  0  0  0
  7 10  2  0  0  0  0
  3 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
 14 13  1  6  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  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  2  19  -1  32  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02443

> <SMILES>
COC1=CC=CC(OC)=C1C(=O)N[C@H]([C@@H]1N[C@H](C([O-])=O)C(C)(C)S1)C(=O)OC[C@@H](N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16-/m1/s1

> <INCHI_KEY>
InChIKey=GFYFFUGNPVBDAK-APGPQJPKSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.000944381075726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
483.131150103

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C20H25N3O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2-[(1S)-2-[(2R)-2-amino-2-carboxylatoethoxy]-1-[(2,6-dimethoxyphenyl)formamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-4.575163399044632

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
483.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.414197358499552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0204146458833279

> <JCHEM_PKA_STRONGEST_BASIC>
8.604316677187915

> <JCHEM_POLAR_SURFACE_AREA>
192.17

> <JCHEM_REFRACTIVITY>
136.7036

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methicillin acyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methicillin Acyl-Serine

$$$$


definition_checksum: eee6ab84a42db2d7b811d34a4ddba1a8
format: sdf
definition:
  Mrv0541 02231216122D          

 16 15  0  0  1  0            999 V2000
    3.7125   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  2  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
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  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  1  0  0  0
  9 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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02445

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
InChIKey=LBNVXZROMBUNNQ-ZXXMMSQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0609480438815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
261.061353005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.972632633479001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
261.1669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.514323215006544

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4920500730776385

> <JCHEM_PKA_STRONGEST_BASIC>
8.60870270139968

> <JCHEM_POLAR_SURFACE_AREA>
173.7

> <JCHEM_REFRACTIVITY>
50.934

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2-Amino Glucitol-6-Phosphate

$$$$


definition_checksum: cb0268b4bc112748504e1613bce450cc
format: sdf
definition:
  Mrv0541 02231216122D          

 11 10  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
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02446

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=YVGZXTQJQNXIAU-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.78922258184841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
162.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(hydroxycarbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-4.004643457446121

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
162.1439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.761362346546665

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9268305173442988

> <JCHEM_PKA_STRONGEST_BASIC>
9.457790967235168

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
34.874500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutamine hydroxamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutamine Hydroxamate

$$$$


definition_checksum: 5a6ee35214a42c0d5fa915cc1e3539c7
format: sdf
definition:
  Mrv0541 02231216122D          

 18 19  0  0  1  0            999 V2000
    2.5070   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    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
   -0.6674   -0.4849    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
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02447

> <SMILES>
OC[C@H]1O[C@]2(NC(=O)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8-/m1/s1

> <INCHI_KEY>
InChIKey=IHDZZZHACPJCFJ-UXDJRKLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319201997429992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
264.05936537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.328678939

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MASS>
264.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.400165525481741

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3145187403454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878750521107

> <JCHEM_POLAR_SURFACE_AREA>
159.79

> <JCHEM_REFRACTIVITY>
50.730599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

$$$$


name: TDA
definition_checksum: a318ac240db0d7a0492251cf88591bc5
format: sdf
definition:
TDA
  Mrv0541 02231216122D          

 15 14  0  0  0  0            999 V2000
   -4.9362   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.1929    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02448

> <SMILES>
CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.95021047256254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.922876782666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
214.3443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tridecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Tridecanoic Acid

$$$$


definition_checksum: e49c52247e9bb5f91a5a7244f2d2526c
format: sdf
definition:
  Mrv0541 02231216122D          

 36 40  0  0  1  0            999 V2000
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    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
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -3.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -4.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339   -4.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -5.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958   -5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2478   -4.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9929   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -3.8653    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  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  6 14  4  0  0  0  0
  9 14  4  0  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 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
 23 24  2  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
 28 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02449

> <SMILES>
OC(=O)[C@@H](Cc1cnc2ccccc12)NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,30H,14-18H2,(H,32,33)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=PUWISPSREJFEEW-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.424960049398045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
502.180052089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H28N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(indol-3-yl)-2-{[4-(4-phenylpiperidin-1-yl)benzene]sulfonamido}propanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.172259606916221

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
502.605

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.884327057752525

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5619029050291107

> <JCHEM_PKA_STRONGEST_BASIC>
5.184508407690679

> <JCHEM_POLAR_SURFACE_AREA>
99.59999999999998

> <JCHEM_REFRACTIVITY>
139.10259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

$$$$


name: BYS
definition_checksum: 6e235ac8675cc5cbd496fb15058979ba
format: sdf
definition:
BYS
  Mrv0541 02231216132D          

 27 29  0  0  0  0            999 V2000
   -0.7354    0.2029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7354    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0209   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  1 12  1  0  0  0  0
  1 26  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  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
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 27  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02450

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C(O)=O)[C@]([H])(CC1=CC2=C(OCO2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1

> <INCHI_KEY>
InChIKey=ASEJDWRSZYAIOT-GJZGRUSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.750785096919145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
342.110338308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.467468332333333

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
342.3426

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.598196496912133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.615919026720442

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7414108142916005

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
87.84490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid

$$$$


definition_checksum: d7789c0fee3cae17f370d15352f5b371
format: sdf
definition:
  Mrv0541 02231216132D          

 29 30  0  0  1  0            999 V2000
   -6.5742    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    3.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5509    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    4.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1308    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    3.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.9832    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1018    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.9832    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5021    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.9832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    3.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    2.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    3.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  9 24  1  0  0  0  0
  5 24  1  0  0  0  0
  4 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
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02452

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=NHVNXKFIZYSCEB-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.431979695695084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
481.989262798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N2O14P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
482.1683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.511481363173379

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
88.0307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'-Triphosphate

$$$$


definition_checksum: ecad3436abca8e8a29ba2518418d3342
format: sdf
definition:
  Mrv0541 02231216132D          

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

> <DATABASE_ID>
DB02453

> <SMILES>
O[Sb](O)O

> <INCHI_IDENTIFIER>
InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=SZOADBKOANDULT-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.761380252946591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
171.912037006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H3O3Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
stiborous acid

> <JCHEM_LOGP>
-1.6029999999999993

> <JCHEM_MASS>
172.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.366767893368426

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.366767893368426

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8490544687209883

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
7.6937999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trihydroxyantimonite(iii)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trihydroxyantimonite(Iii)

$$$$


definition_checksum: 199f061298c3f5493071c4e71a924415
format: sdf
definition:
  Mrv0541 02231216132D          

 21 23  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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  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  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  1  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
    0.1591   -3.4249    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -4.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -3.3387    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02454

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1OC[C@@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6-,9-/m1/s1

> <INCHI_KEY>
InChIKey=IJEJRDCFMFEDGL-NVMQTXNBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.829764235647104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
317.052519653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N5O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.17733417939109

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
317.1952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9382058774635

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8393200008479695

> <JCHEM_PKA_STRONGEST_BASIC>
4.934475500700312

> <JCHEM_POLAR_SURFACE_AREA>
165.84

> <JCHEM_REFRACTIVITY>
68.10600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate

$$$$


definition_checksum: a98d09b77139fa2553e9382c399be0d4
format: sdf
definition:
  Mrv0541 02231216132D          

 31 34  0  0  0  0            999 V2000
    5.3397   -5.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -5.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -4.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -4.1684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  7 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
 10 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 16 31  1  0  0  0  0
 25 31  1  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02455

> <SMILES>
CCN\[S]=C\N=C1/C=CC(C(=C1)C(O)=O)=C1C2=CC=C(O)C=C2OC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H19N2O5S/c1-2-25-31-12-24-13-3-6-16(19(9-13)23(28)29)22-17-7-4-14(26)10-20(17)30-21-11-15(27)5-8-18(21)22/h3-12,25-27H,2H2,1H3,(H,28,29)/b24-13+

> <INCHI_KEY>
InChIKey=OGPGXHCVHUKIGS-ZMOGYAJESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.462158085599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
435.101467418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H19N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-(3,6-dihydroxy-9H-xanthen-9-ylidene)-3-{[(1E)-[(ethylamino)-$l^{4}-sulfanylidene]methyl]imino}cyclohexa-1,4-diene-1-carboxylic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
4.728399999999999

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
435.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.696092790965041

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677801768984973

> <JCHEM_PKA_STRONGEST_BASIC>
0.9780021551395037

> <JCHEM_POLAR_SURFACE_AREA>
111.38000000000001

> <JCHEM_REFRACTIVITY>
139.79919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoresceinylthioureido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluoresceinylthioureido

$$$$


definition_checksum: dbf0efb401f848bf503264ab9b9d0233
format: sdf
definition:
  Mrv0541 02231216132D          

 21 22  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    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  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02456

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=IERHLVCPSMICTF-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.034470356210853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
323.051850951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N3O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.2894158434084475

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
323.1965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2513213069649485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327707533728791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6158262410770788

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytosine Arabinose-5'-Phosphate

$$$$


name: C11
definition_checksum: f8b2951d3b8fbfa5e9489101b4321df7
format: sdf
definition:
C11
  Mrv0541 02231216132D          

 19 18  0  0  0  0            999 V2000
    1.5099    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.1666    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2245   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  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
 12 13  2  0  0  0  0
 12 14  1  1  0  0  0
 12 19  1  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02457

> <SMILES>
[H][P@@](=O)(CCCCCCCCCCC)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3

> <INCHI_KEY>
InChIKey=QCBLJDSWVGAXQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.015082619589016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
276.221816812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H33O2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl undecylphosphinate

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
4.7945

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
276.3951

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.599993532420841

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
80.30669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl undecylphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02457

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Undecyl-Phosphinic Acid Butyl Ester

$$$$


definition_checksum: da1ab32810873757d14fec5d563f1ff8
format: sdf
definition:
  Mrv0541 02231216132D          

 32 32  0  0  1  0            999 V2000
   -0.2362   -0.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.1564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    4.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    3.3391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.5596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    5.2101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3670    5.8337    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7172    5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 15 16  2  0  0  0  0
 11 16  1  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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  8 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
 27 29  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  4  17   1  18  -1  20   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02458

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1

> <INCHI_KEY>
InChIKey=FXEUKVKGTKDDIQ-VHSXEESVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27555807498894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
473.085262543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.298061128089068

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
473.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8812248385509385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5951588582751244

> <JCHEM_PKA_STRONGEST_BASIC>
9.30631875604612

> <JCHEM_POLAR_SURFACE_AREA>
250.45999999999995

> <JCHEM_REFRACTIVITY>
108.34049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathione S-(2,4 Dinitrobenzene)

$$$$


