# compounds

definition_checksum: 3ac8ecdf272108199c9137e004473c91
format: sdf
definition:
  Mrv0541 02231216132D          

 13 13  0  0  0  0            999 V2000
    1.4289   -2.4750    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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 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>
DB02459

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

> <INCHI_KEY>
InChIKey=SXTSBZBQQRIYCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.621390735356137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
179.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidamidobenzoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.0406762508516554

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
179.176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0228883260404

> <JCHEM_PKA_STRONGEST_BASIC>
10.264994836072923

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
59.44800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-guanidinobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Guanidinobenzoic Acid

$$$$


definition_checksum: 26a1f376f2892036c6c38f6ae360b48f
format: sdf
definition:
  Mrv0541 02231216132D          

 63 67  0  0  1  0            999 V2000
    2.3462    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -0.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.2350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6462    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.9611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2120   -1.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -3.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -3.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.1161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3495   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4958   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -4.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -3.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -4.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7009   -5.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -6.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -6.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -7.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -2.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6961   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216   -3.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -3.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.1876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1153   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -0.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -1.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6888    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    2.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    0.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7894    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    2.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 40 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 52 58  1  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02460

> <SMILES>
OC(=O)CC[C@H]1\C2=C\C3=N\C(=C(C)/C4=N[C@@H]([C@@H](CC(O)=O)[C@]4(C)CCC(O)=O)[C@@]4(C)N\C(=C(C)/C(=N2)[C@]1(C)CC(O)=O)[C@H](CCC(O)=O)[C@@]4(C)CC(O)=O)\[C@H](CCC(O)=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m0/s1

> <INCHI_KEY>
InChIKey=MYMATQFDUQLSCD-WEIZKHOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
91.62216568497008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
880.410602648

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H60N4O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,2S,3R,4R,8R,9R,14R,18S,19S)-9,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.8875233877658166

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
880.9763

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4831421782497447

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0865207934985217

> <JCHEM_PKA_STRONGEST_BASIC>
8.708335589321214

> <JCHEM_POLAR_SURFACE_AREA>
310.21

> <JCHEM_REFRACTIVITY>
225.64510000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S,3R,4R,8R,9R,14R,18S,19S)-9,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydrogenobyrinic Acid

$$$$


definition_checksum: 54cc01f7bfaa7b95c1f38504091f4446
format: sdf
definition:
  Mrv0541 02231216132D          

 12 11  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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 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
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02461

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=IIALWEPLPCANHU-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.229586512212126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
215.001729637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10NO5PS

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.1637785476062312

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
215.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.348558230898775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4934068262059617

> <JCHEM_PKA_STRONGEST_BASIC>
9.201206869079792

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
43.3513

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methyl phosphocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Methyl Phosphocysteine

$$$$


name: FC1
definition_checksum: d6bb7bd0bd6cb889d77aa3656d84bafd
format: sdf
definition:
FC1
  Mrv0541 02231216132D          

 18 19  0  0  0  0            999 V2000
   -0.2195   -0.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    1.1018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    2.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02462

> <SMILES>
CN(C)CCCOC1=CC(=O)SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3

> <INCHI_KEY>
InChIKey=DIOZFKOOIBATNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.898813514676277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.097999483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.8791322113333337

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
263.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.456705904354626

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
77.51989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiocoumarin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocoumarin

$$$$


name: 124
definition_checksum: 2420385255e365531d43ed13e1a620f9
format: sdf
definition:
124
  Mrv0541 02231216132D          

 19 21  0  0  0  0            999 V2000
    1.9560    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.1081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    1.3456    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02463

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1

> <INCHI_KEY>
InChIKey=JPGNPKIYCTXJPG-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.03833306238539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
252.113687085

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H14N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.7667287582056241

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
252.2912

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.062300000287319

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.64058606219207

> <JCHEM_PKA_STRONGEST_BASIC>
11.225451148972974

> <JCHEM_POLAR_SURFACE_AREA>
87.63000000000001

> <JCHEM_REFRACTIVITY>
86.61160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine

$$$$


definition_checksum: 7420a48268ab1f4c430e9fd49bd36fff
format: sdf
definition:
  Mrv0541 02231216132D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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  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  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02464

> <SMILES>
NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

> <INCHI_KEY>
InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.319635108924254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
107.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanamine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0990142520000001

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
107.1531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.507743284870338

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
34.5314

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzylamine

$$$$


definition_checksum: d292d30a33980d5de215a6aa7d8e73a8
format: sdf
definition:
  Mrv0541 02231216132D          

 25 24  0  0  1  0            999 V2000
   -2.4896    6.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    5.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    5.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    4.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.1200    0.0000 C   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
    3.6883    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.9126    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.8631    0.1118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    1.3089    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  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02465

> <SMILES>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCC[P@@](F)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13+,17-16+/t25-/m1/s1

> <INCHI_KEY>
InChIKey=KWKZCGMJGHHOKJ-PDXKBQATSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.6496319022305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.243695113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36FO2P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraen-1-yl](methoxy)phosphinoyl fluoride

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.826752058

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
370.4815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.517155079709234

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
112.67679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(5E,8E,11E,14E)-icosa-5,8,11,14-tetraen-1-yl(methoxy)phosphinoyl fluoride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methoxy arachidonyl fluorophosphonate

$$$$


definition_checksum: 85de585abe3a7533521feaaf960a6ac1
format: sdf
definition:
  Mrv0541 02231216132D          

 27 29  0  0  0  0            999 V2000
    0.8986   -2.2820    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
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -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  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02466

> <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=O)\C=C\C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+

> <INCHI_KEY>
InChIKey=ZXQHMEUGMCXKLO-KPKJPENVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29928619030781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
362.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.174294855666667

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MASS>
362.4614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.10156307284199

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109091529400539

> <JCHEM_PKA_STRONGEST_BASIC>
-7.299021031196675

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
109.66279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid

$$$$


definition_checksum: b0a63de14bddcc533c9b6983a18344fb
format: sdf
definition:
  Mrv0541 02231216132D          

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

> <DATABASE_ID>
DB02467

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

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

> <INCHI_KEY>
InChIKey=QEFRNWWLZKMPFJ-KNODYTOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.07315468089688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903274

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
165.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965946301604

> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
39.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfoxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Oxymethionine

$$$$


definition_checksum: 7201bbaa3a51a074bdce0bda00e9a536
format: sdf
definition:
  Mrv0541 02231216132D          

 49 57  0  0  1  0            999 V2000
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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
 14 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
 31 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
 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
 40 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
  6 48  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
  8 49  1  0  0  0  0
 17 49  1  0  0  0  0
M  CHG  2  29   1  48   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02468

> <SMILES>
C[C@H]1[C@H](C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5C(CCC(O)=O)=C(C)C6=[N+]5[Fe]5(N34)N3C(=C6)C(C)=C(C=C)C3=C(C1=[N+]25)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/t24-,26-;/m0./s1

> <INCHI_KEY>
InChIKey=QYZKGXFDXHPSJI-YLQNXEDKSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.28424731453342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
694.224247857

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C40H38FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.340151617056509

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MASS>
694.599

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7903492498781235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.186425764319017

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
194.38459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-phenylheme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Phenylheme

$$$$


definition_checksum: cb9817b055e47be7f5768bef24445fd4
format: sdf
definition:
  Mrv0541 02231216132D          

 11 11  0  0  1  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  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 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02469

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=RJKBJEZZABBYBA-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.75869398249205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-1.9925110479999997

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.105899394078008

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320235686013067

> <JCHEM_PKA_STRONGEST_BASIC>
8.560832302072079

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
36.0372

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside

$$$$


definition_checksum: 24cfc28edf3078759421db72106a1813
format: sdf
definition:
  Mrv0541 02231216132D          

 18 18  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    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 P   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
    0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 O   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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  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
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  9  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02470

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4-,5+,6+,7+/m1/s1

> <INCHI_KEY>
InChIKey=SDADNVAZGVDAIM-MAFUWASYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.46385640473884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
290.040283212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15O10P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.6864401913333325

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
290.1618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516686880098578

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4908840610832481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5460875871665447

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
52.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glycero-D-Mannopyranose-7-Phosphate

$$$$


definition_checksum: 318228b27ccac3fe7abb516cde959090
format: sdf
definition:
  Mrv0541 02231216132D          

 14 15  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02471

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

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

> <INCHI_KEY>
InChIKey=UCJXQRFJERKPOZ-KLVWXMOXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.388062696379354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.070204828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N4O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.1920450916666665

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
202.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.293264168527458

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054077879923948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8586930150605996

> <JCHEM_POLAR_SURFACE_AREA>
124.52000000000001

> <JCHEM_REFRACTIVITY>
55.3413

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nojirimycine tetrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nojirimycine Tetrazole

$$$$


definition_checksum: c0598ece28ceb158ba27487c8c6b4eef
format: sdf
definition:
  Mrv0541 02231216132D          

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

> <DATABASE_ID>
DB02472

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1CNC2=C(O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=ZWTNXGIZBOQCAJ-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.22439276335146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
270.096419578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(6-hydroxy-8,9-dihydro-7H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.3291440279999995

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
270.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.454441416165007

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.387987548138462

> <JCHEM_PKA_STRONGEST_BASIC>
1.793367297945042

> <JCHEM_POLAR_SURFACE_AREA>
131.2

> <JCHEM_REFRACTIVITY>
64.4927

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(6-hydroxy-7,8-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-7,8-Dihydro Purine Nucleoside

$$$$


name: 155
definition_checksum: 6242ea90f9461d9b68f164b836018155
format: sdf
definition:
155
  Mrv0541 02231216142D          

 29 32  0  0  0  0            999 V2000
   -4.1295   -2.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -1.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    0.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.7884    0.0000 C   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
 19 26  1  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
 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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02473

> <SMILES>
CC(C)C1=NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)

> <INCHI_KEY>
InChIKey=XRHANBWAKSYPEN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.473967958573226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.19501141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[1-(propan-2-yl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.540076807694092

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
384.4736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757640127266596

> <JCHEM_PKA_STRONGEST_BASIC>
11.108572679329095

> <JCHEM_POLAR_SURFACE_AREA>
91.33

> <JCHEM_REFRACTIVITY>
129.5818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoyl-N-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$


definition_checksum: 532662e57f397f4d0d8349ddce424c08
format: sdf
definition:
  Mrv0541 02231216142D          

 24 24  0  0  1  0            999 V2000
   -5.0013   -5.3625    0.0000 C   0  0  0  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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  1  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   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02474

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10-,11+,12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=YTYAKGJMNHDUDF-UPXOXWNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04730847676058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
350.168915818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N2O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.291755244000001

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
350.3648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495599280265253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47959826847274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8524508456308578

> <JCHEM_POLAR_SURFACE_AREA>
157.57999999999998

> <JCHEM_REFRACTIVITY>
80.10820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bmsc-0013

$$$$


definition_checksum: eba24a640fbda82f157bcd072ee55dc6
format: sdf
definition:
  Mrv0541 02231216142D          

 16 16  0  0  1  0            999 V2000
   -1.6496   -3.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -4.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -4.9203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9412   -5.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -5.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -6.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -3.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02475

> <SMILES>
NC(=N)NCCC[C@@H](N1CCC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=UYADDEKIZFRINK-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.31589823662854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
228.122240398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.1530531457264885

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
228.2483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6026539418298835

> <JCHEM_PKA_STRONGEST_BASIC>
12.228067371338728

> <JCHEM_POLAR_SURFACE_AREA>
119.51000000000002

> <JCHEM_REFRACTIVITY>
66.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyguanidinoproclavaminic acid

$$$$


definition_checksum: 3caf87d9382de1facd2e636f634ccba8
format: sdf
definition:
  Mrv0541 02231216142D          

 43 45  0  0  1  0            999 V2000
    0.5269  -12.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862  -12.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932  -12.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057  -11.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537  -11.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  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  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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
 11 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02477

> <SMILES>
CC1=NC=CN1CCCCC1=CC=C(CC(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCCC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m1/s1

> <INCHI_KEY>
InChIKey=WHLPIOSHBKQGHA-LOYHVIPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85922053991948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
596.405004182

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H52N6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-6-amino-N-(2-cyclohexylethyl)-2-[(2R)-3-hydroxy-2-(2-{4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.3873195366666646

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
596.8038

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.839860387967668

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.202588539620857

> <JCHEM_PKA_STRONGEST_BASIC>
10.19957311867633

> <JCHEM_POLAR_SURFACE_AREA>
151.37

> <JCHEM_REFRACTIVITY>
168.81999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-amino-N-(2-cyclohexylethyl)-2-[(2R)-3-hydroxy-2-(2-{4-[4-(2-methylimidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine

$$$$


name: SBR
definition_checksum: 5461e52435e251cd5fb3b39423d09fce
format: sdf
definition:
SBR
  Mrv0541 02231216142D          

 27 29  0  0  0  0            999 V2000
   -1.3804   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0485   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    1.1938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    0.4794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  1  0  0  0
  2 27  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  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
 19 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02479

> <SMILES>
[H][C@@](C)(CNC(=O)C1=CC=C(C=C1)S(N)(=O)=O)CN1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=ZFWHOUCRVSOZJE-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.422393705950796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
371.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.317035175333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
371.453

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.469728804088945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950985579975185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47368764522053286

> <JCHEM_POLAR_SURFACE_AREA>
94.19

> <JCHEM_REFRACTIVITY>
101.54500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-(indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

$$$$


definition_checksum: ecb61e3ae652cbd529c00bb80a58e30a
format: sdf
definition:
  Mrv0541 02231216142D          

 16 15  0  0  1  0            999 V2000
    4.1250   -2.8579    0.0000 C   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
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    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   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -1.4289    0.0000 O   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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02480

> <SMILES>
C[C@](O)(CBr)CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=YKAYCWPQDPILSA-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.124492588001722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
341.926903063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13BrO8P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3R)-4-bromo-3-hydroxy-3-methylbutoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5037550069999996

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
343.003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2008159877497984

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7790519506230962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508442656034514

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
57.800000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-4-bromo-3-hydroxy-3-methylbutoxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-4-Bromo-3-Hydroxy-3-Methylbutyl Diphosphate

$$$$


definition_checksum: e6e96f39a7f300102229efb3b584a789
format: sdf
definition:
  Mrv0541 02231216142D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02481

> <SMILES>
O=CNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)

> <INCHI_KEY>
InChIKey=IIBOGKHTXBPGEI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.417289807075699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzylformamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.8691621470000003

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
135.1632

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.111048481328243

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9623342955682183

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
39.484700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Benzylformamide

$$$$


definition_checksum: f931261d8c55f8d3977fbd48843ddcb8
format: sdf
definition:
  Mrv0541 02231216142D          

 12 11  0  0  1  0            999 V2000
    3.9039    0.6039    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02482

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=USRGIUJOYOXOQJ-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.511431820181365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
199.024573569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10NO6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.7024999243079155

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
199.0991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1480381470609275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2107285190080166

> <JCHEM_PKA_STRONGEST_BASIC>
9.465326155390212

> <JCHEM_POLAR_SURFACE_AREA>
130.07999999999998

> <JCHEM_REFRACTIVITY>
37.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonothreonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonothreonine

$$$$


definition_checksum: 75c94e891b93ebf1bd765c497709734b
format: sdf
definition:
  Mrv0541 02231216142D          

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

> <DATABASE_ID>
DB02483

> <SMILES>
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=CN2C=CN=C32)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H,28,29)(H,30,31)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=LWAISUABIKYXTN-BVNNLCGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38501465571548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
583.071673493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23N5O14P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-6.445803852520244

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
583.3371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.5445542849134917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8613205753774738

> <JCHEM_PKA_STRONGEST_BASIC>
4.967338103563078

> <JCHEM_POLAR_SURFACE_AREA>
269.90999999999997

> <JCHEM_REFRACTIVITY>
117.51950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etheno-Nad

$$$$


definition_checksum: 23cd62afd2646fe46cb788bb8a35b376
format: sdf
definition:
  Mrv0541 02231216142D          

 30 31  0  0  1  0            999 V2000
   -3.1329    8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    7.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    7.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    6.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    6.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    5.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9837    5.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    4.4120    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    4.4120    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
    0.8335    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.5870    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
    3.0874    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    4.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8183    5.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.0764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8226    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    4.6895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0236    4.6033    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
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02484

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7-,9-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=HHPOUCCVONEPRK-DLGSQSEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31971876957462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
477.054960797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N3O13P2

> <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}({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.559715325480621

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
477.255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.253092273302588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.859151413905928

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215713958246119

> <JCHEM_POLAR_SURFACE_AREA>
251.12999999999997

> <JCHEM_REFRACTIVITY>
93.0277

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine 5'-Diphosphoglycerol

$$$$


definition_checksum: 9b2dc40f1410d68ead55b1078fb70e75
format: sdf
definition:
  Mrv0541 02231216142D          

 41 43  0  0  1  0            999 V2000
   -1.8610   -7.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -8.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -6.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -5.9949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8111   -6.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4238   -6.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -5.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5858   -4.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -5.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8474   -5.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2846   -5.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -4.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7976   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -5.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3323   -4.5956    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7448   -5.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -3.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -5.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5648   -4.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -5.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7043   -6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0399   -6.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2842   -6.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -5.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2427   -5.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -6.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.4110    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
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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
  9 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02485

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9-,10+,12+,13+,14+,15-,16+,17-,20+/m1/s1

> <INCHI_KEY>
InChIKey=TXCIAUNLDRJGJZ-XPVTVWDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
54.27445912594986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
614.147267476

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H31N4O16P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-2-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.863180564787397

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
614.4511

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9610545022002057

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4773810473465927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7685830907646497

> <JCHEM_POLAR_SURFACE_AREA>
320.69

> <JCHEM_REFRACTIVITY>
125.42009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,6S)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid

$$$$


definition_checksum: df100c6b909575421a9165abc878f985
format: sdf
definition:
  Mrv0541 02231216142D          

  8  7  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    1.8414    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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>
DB02486

> <SMILES>
OCCSSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
InChIKey=KYNFOMQIXZUKRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.96134738005352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
154.012220944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5389997593333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
154.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.741314463593525

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.137789129217168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6068605147769848

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.897

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyethyl disulfide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxyethyl Disulfide

$$$$


definition_checksum: 2afea81975aafc02ea920427af7ef21a
format: sdf
definition:
  Mrv0541 02231216142D          

 19 19  0  0  1  0            999 V2000
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0462    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    2.1689    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
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02488

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12+/m0/s1

> <INCHI_KEY>
InChIKey=WOCXRZLDLXIZRL-MKPLZMMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.951644286040917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
271.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.544035348999999

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
271.3128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.347386074203307

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.083193579350981

> <JCHEM_PKA_STRONGEST_BASIC>
7.361160456451191

> <JCHEM_POLAR_SURFACE_AREA>
116.22

> <JCHEM_REFRACTIVITY>
68.94429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromophore (thr-leu-gly)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

$$$$


definition_checksum: 612cac9a305057b9780c40ef5c1934ec
format: sdf
definition:
  Mrv0541 02231216142D          

 12 13  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02489

> <SMILES>
CN1C=NC2=C1N=C(N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)

> <INCHI_KEY>
InChIKey=UUWJNBOCAPUTBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.576892934573976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.065059871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-methyl-9H-purin-6-ol

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
0.06788403599999984

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
165.1527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.20729342646022

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.62128782864099

> <JCHEM_PKA_STRONGEST_BASIC>
1.2198500772325247

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
43.4229

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methylguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Methylguanine

$$$$


definition_checksum: 7f74f83a902cd5dede649717b6d0d2db
format: sdf
definition:
  Mrv0541 02231216142D          

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

> <DATABASE_ID>
DB02490

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)

> <INCHI_KEY>
InChIKey=YNHURFGTTODJOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.93329879007397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
133.085126611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethyl)(methyl)amino]acetic acid

> <ALOGPS_LOGP>
-3.77

> <JCHEM_LOGP>
-3.230221912362335

> <ALOGPS_LOGS>
0.49

> <JCHEM_MASS>
133.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.741769710215713

> <JCHEM_PKA_STRONGEST_BASIC>
6.764963886372731

> <JCHEM_POLAR_SURFACE_AREA>
92.58

> <JCHEM_REFRACTIVITY>
32.211200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(diaminomethyl)(methyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Diaminomethyl-Methyl-Amino)-Acetic Acid

$$$$


definition_checksum: a47c0b70405ea945d6f3f51e92aa0bca
format: sdf
definition:
  Mrv0541 02231216142D          

 32 35  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02491

> <SMILES>
CC(C)(N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(CCN3CCOCC3)C=C2)=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
InChIKey=CJSSYVIHFXDFFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.033793591436535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
451.213888314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H30ClN5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.640045266666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
451.992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605839596330188

> <JCHEM_PKA_STRONGEST_BASIC>
9.879223339424168

> <JCHEM_POLAR_SURFACE_AREA>
76.3

> <JCHEM_REFRACTIVITY>
130.62609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine

$$$$


definition_checksum: d852edf3b01cdbf759c76138d4a27156
format: sdf
definition:
  Mrv0541 02231216142D          

 20 20  0  0  1  0            999 V2000
   -1.6328    3.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6328    1.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.2397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7598    1.1127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9348    2.5416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2038    0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    2.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    3.9217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3868    4.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    3.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4080    4.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    3.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  CHG  3   6  -1   7  -1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02492

> <SMILES>
OC[C@H](OS([O-])([O-])[O-])[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6+,7-,8+,9-/m1/s1

> <INCHI_KEY>
InChIKey=YWOSRVQDYDWMAB-QKCLAQEOSA-K

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09498249009875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
316.070226869

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C9H18NO9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S)-4-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroxybutan-2-yl]oxy}-$l^{4}-sulfanetris(olate)

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.9381171156666666

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MASS>
316.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.744550653185431

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.141820922890307

> <JCHEM_PKA_STRONGEST_BASIC>
6.979313607115662

> <JCHEM_POLAR_SURFACE_AREA>
182.79999999999998

> <JCHEM_REFRACTIVITY>
62.99400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ghavamiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ghavamiol

$$$$


definition_checksum: 909f18b23aec445bceeb39bfa2b3e791
format: sdf
definition:
  Mrv0541 02231216142D          

 19 20  0  0  1  0            999 V2000
   -0.6674   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02493

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@]2(NC(=O)NC2=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4+,7+/m1/s1

> <INCHI_KEY>
InChIKey=HVXIMXHBUJADCC-MDASVERJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.22684976106861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
298.020216472

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5S,7R,8S,9S)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.818728301

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
298.144

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.3528070276976765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2232743808593414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678226653644451

> <JCHEM_POLAR_SURFACE_AREA>
174.65

> <JCHEM_REFRACTIVITY>
53.8764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S,7R,8S,9S)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydantocidin-5'-Phosphate

$$$$


name: HFA
definition_checksum: 4bf4359d07d60f5b30ce92e0ad850365
format: sdf
definition:
HFA
  Mrv0541 02231216142D          

 13 13  0  0  0  0            999 V2000
   -0.1575    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.8143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2714    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02494

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.696145392309187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1844968496666666

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
166.1739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.19195842902614

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.020980916532307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.837374293517553

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.45880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Hydroxy-Beta-Phenyl-Propionic Acid

$$$$


name: BPG
definition_checksum: fb4adae8acc20058b425a296015ecfaa
format: sdf
definition:
BPG
  Mrv0541 02231216142D          

 22 24  0  0  0  0            999 V2000
   -3.8205   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -0.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    0.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    2.2972    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  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
 14 15  1  0  0  0  0
 15 16  2  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
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02495

> <SMILES>
OCCCCN1C=NC2=C1N=C(NC1=CC=CC=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)

> <INCHI_KEY>
InChIKey=JHBXNPBKSPYOFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.22776508663334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
299.138224813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.1487072539999994

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
299.3278

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.972022875800693

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.434225442565156

> <JCHEM_PKA_STRONGEST_BASIC>
0.7985451653173772

> <JCHEM_POLAR_SURFACE_AREA>
91.54

> <JCHEM_REFRACTIVITY>
85.05680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4-hydroxybutyl)-2-(phenylamino)-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(4-Hydroxybutyl)-N2-Phenylguanine

$$$$


definition_checksum: beffca435eb4a77eda1f1f369e2b490a
format: sdf
definition:
  Mrv0541 02231216142D          

 13 12  0  0  1  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
    1.7605   -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  1  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  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   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
    5.7454   -2.1434    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02496

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.18461614262603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
214.024239218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9430149353333332

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
214.1104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5046605893829295

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4788376412403776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.578076314026042

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
40.769999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-D-Xylulose-5-Phosphate

$$$$


definition_checksum: 22cbcbe73e1af20a84fedb48074274ff
format: sdf
definition:
  Mrv0541 02231216142D          

 16 15  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.2204    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.4454    0.0000 O   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    2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   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    2.4454    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
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02497

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=ZWZWYGMENQVNFU-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.600731282966862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
259.045702941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.308619109424487

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
259.151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.213431235520876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080083930697206

> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518

> <JCHEM_POLAR_SURFACE_AREA>
159.54000000000002

> <JCHEM_REFRACTIVITY>
49.651

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alpha-Glycerophosphorylserine

$$$$


definition_checksum: de87098f71ba52b30ece53d86fa1d102
format: sdf
definition:
  Mrv0541 02231216142D          

 44 48  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 N   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
  -11.5006   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
   -9.2253    1.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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  1  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
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 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  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
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02498

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12+,13+,15-,16-,17+,18-,22-/m1/s1

> <INCHI_KEY>
InChIKey=DGPLSUKWXXSBCU-QQWIQQAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.32179155232118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
661.129857073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N7O13P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-10.496359542621784

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
661.4523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6740544809982554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865429580014267

> <JCHEM_PKA_STRONGEST_BASIC>
4.996868033005846

> <JCHEM_POLAR_SURFACE_AREA>
311.85999999999996

> <JCHEM_REFRACTIVITY>
144.6133

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carba-Nicotinamide-Adenine-Dinucleotide

$$$$


definition_checksum: c2197265c6f83ac3c44d42530fe51267
format: sdf
definition:
  Mrv0541 02231216152D          

 11 10  0  0  1  0            999 V2000
    0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  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>
DB02499

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=RPHCSGPGZUWMRV-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93706555428858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
162.075290206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(E)-[amino(hydroxyamino)methylidene]amino]propanoic acid

> <ALOGPS_LOGP>
-3.77

> <JCHEM_LOGP>
-3.7377450572627984

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
162.1472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81963180513462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8223130786679094

> <JCHEM_PKA_STRONGEST_BASIC>
10.04808084356906

> <JCHEM_POLAR_SURFACE_AREA>
133.96

> <JCHEM_REFRACTIVITY>
46.377700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(E)-[amino(hydroxyamino)methylidene]amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dinor-N(Omega)-Hydroxy-L-Arginine

$$$$


definition_checksum: 443432b06be78ecc0398aeb62e0579e9
format: sdf
definition:
  Mrv0541 02231216152D          

 15 15  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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02500

> <SMILES>
CC1=C(CC(CO)CO)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

> <INCHI_KEY>
InChIKey=CLCPDSJUXHDRGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.888493816517038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
214.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.7574044206666661

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
214.2185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.103608981132968

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.001632092132619

> <JCHEM_PKA_STRONGEST_BASIC>
-2.629777959330931

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
53.500699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Dihydroxy-Isobutyl)-Thymine

$$$$


definition_checksum: 09ff9defe6b3784809ed212d9e9a5f97
format: sdf
definition:
  Mrv0541 02231216152D          

 19 18  0  0  1  0            999 V2000
    5.4730    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02501

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=UMOXFSXIFQOWTD-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84792089076435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
274.127719706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-3.7862058749604346

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
274.2737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.070606439085436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.283401541087636

> <JCHEM_PKA_STRONGEST_BASIC>
12.145416350737955

> <JCHEM_POLAR_SURFACE_AREA>
165.6

> <JCHEM_REFRACTIVITY>
74.2602

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N~2~-succinylarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-Succinylarginine

$$$$


definition_checksum: b2e03f353d629451f223834984af6a24
format: sdf
definition:
  Mrv0541 02231216152D          

 20 22  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02502

> <SMILES>
NC1=NC2=C(N=C(O)N2[C@H]2C[C@@H](O)[C@H](CO)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5-/m1/s1

> <INCHI_KEY>
InChIKey=HCAJQHYUCKICQH-MROZADKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.11587039632893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
283.091668551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-hydroxy-9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-1.4248954496666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
283.2407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.300390460848174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.087770741834776

> <JCHEM_PKA_STRONGEST_BASIC>
1.58504759606017

> <JCHEM_POLAR_SURFACE_AREA>
155.22000000000003

> <JCHEM_REFRACTIVITY>
64.5646

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-hydroxy-9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Hydroxy-2'-Deoxyguanosine

$$$$


name: CVB
definition_checksum: 0cc9a6bb79fc3e966ad7f56e5484863f
format: sdf
definition:
CVB
  Mrv0541 02231216152D          

 14 14  0  0  0  0            999 V2000
    1.9061    0.9372    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02503

> <SMILES>
OB(O)C1=CC=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+

> <INCHI_KEY>
InChIKey=IEMLKNHGGSYOMP-ZZXKWVIFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.798796730947313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
192.059389242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9BO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.9943000000000002

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
191.976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784701061710404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6644742406492483

> <JCHEM_PKA_STRONGEST_BASIC>
-5.396497155937067

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
47.6054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Carboxyvin-2-Yl)Phenylboronic Acid

$$$$


name: 8IN
definition_checksum: 5e43108c25159e4751daefb1c2c5e05f
format: sdf
definition:
8IN
  Mrv0541 02231216152D          

 29 31  0  0  0  0            999 V2000
    1.1934   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    2.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.8563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    1.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  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  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  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
 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  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02504

> <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=AQEYCNKFBRLUOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.47116995536337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.150108432

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N2O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.582295089

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
416.4074

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.291379662826424

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091886295844484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1898818864077767

> <JCHEM_POLAR_SURFACE_AREA>
114.78

> <JCHEM_REFRACTIVITY>
111.5947

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-benzyl-3-(carbamoylmethyl)-2-methylindol-5-yl]oxy}propylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid

$$$$


definition_checksum: 99133781d23984f5f1830edfb289f774
format: sdf
definition:
  Mrv0541 02231216152D          

 44 48  0  0  0  0            999 V2000
   -7.2514    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  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  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02505

> <SMILES>
CCCCCC1=CC=C(C=C1)C(=O)N(CC1=CC=C(C=C1)C1=CC=C(CC(=O)OC)C=C1)C1CCN(CC2=NC=CN2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)

> <INCHI_KEY>
InChIKey=JJVQUUYZGJWBPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35541125697004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
592.341341294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H44N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.424250788999999

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MASS>
592.7703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.618488906495102

> <JCHEM_PKA_STRONGEST_BASIC>
6.765616294369014

> <JCHEM_POLAR_SURFACE_AREA>
78.53

> <JCHEM_REFRACTIVITY>
176.54599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02505

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

$$$$


name: ADD
definition_checksum: 1a9fe0c30be1812a3fd9eb20b90f26d6
format: sdf
definition:
ADD
  Mrv0541 02231216152D          

 29 29  0  0  0  0            999 V2000
   -4.2658   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5513    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8368   -0.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6934    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7355    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4500   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 25  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 28  1  1  0  0  0
 15 16  1  6  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02506

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=SWTFXINHZPXNOX-DZBHQSCQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68162964742679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H33NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.018141333912857

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
335.4809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.104902883627586

> <JCHEM_PKA_STRONGEST_BASIC>
10.591371430265518

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
97.36200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid

$$$$


name: SWF
definition_checksum: dedfe6c635102fa528fcba0e309bd478
format: sdf
definition:
SWF
  Mrv0541 02231216152D          

 24 26  0  0  0  0            999 V2000
   -1.0037    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.2803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0037   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 24  1  1  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  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02507

> <SMILES>
[H][C@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=PJVWKTKQMONHTI-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.02799981302191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
308.3279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.418542460519408

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3306878536053

> <JCHEM_PKA_STRONGEST_BASIC>
-6.590757132843575

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
86.86010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One

$$$$


name: IPR
definition_checksum: a8406b08eec338d73fc25f5d7d35103c
format: sdf
definition:
IPR
  Mrv0541 02231216152D          

 14 13  0  0  0  0            999 V2000
   -2.5432    0.0255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.0255    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7019   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02508

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=IPFXNYPSBSIFOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.881370068462804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
248.021475826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14O7P2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.5469765320000002

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
248.108

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2012001821892633

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7793147843343453

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
48.4293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(3-methylbutoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isopentyl Pyrophosphate

$$$$


name: FOH
definition_checksum: 405f71c20269840c8e207b3fca8cc9bb
format: sdf
definition:
FOH
  Mrv0541 02231216152D          

 16 15  0  0  0  0            999 V2000
   -1.9455   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    0.7019    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02509

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-

> <INCHI_KEY>
InChIKey=CRDAMVZIKSXKFV-FBXUGWQNSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.636807934212516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.198365454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.1620975709999986

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
222.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.98469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Farnesol

$$$$


definition_checksum: 169b9315be781ff994f17d022bedc084
format: sdf
definition:
  Mrv0541 02231216152D          

 30 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 S   0  0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    4.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5396    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 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  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02510

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11+,15+/m0/s1

> <INCHI_KEY>
InChIKey=LKVJEMXWEODCAY-WTOVGXSXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76475649075554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
443.122316751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N7O7S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-3.5858807545607534

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
443.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462296328708565

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.73040295376163

> <JCHEM_PKA_STRONGEST_BASIC>
9.396834441332174

> <JCHEM_POLAR_SURFACE_AREA>
203.80999999999997

> <JCHEM_REFRACTIVITY>
99.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)(2S)-pyrrolidin-2-ylmethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
'5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine

$$$$


name: NBQ
definition_checksum: ef34c964e7f3d3c0a88a1e23cf4d1ad5
format: sdf
definition:
NBQ
  Mrv0541 02231216152D          

 32 34  0  0  0  0            999 V2000
    2.8079   -7.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -8.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3790   -7.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -6.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -6.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -4.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -5.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -2.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -9.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -9.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -7.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  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
  8  9  1  0  0  0  0
  8 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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02511

> <SMILES>
[H][C@](N)(CC1=C(O)C=C(O)C(N\C(COC2=CC=C3C=CC=CC3=C2)=C\C=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

> <INCHI_KEY>
InChIKey=PZWMZAFFUAWVDN-CQXYXCHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.805976744468985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
422.147786446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.19785586142474618

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
422.4306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.73872955898352

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6904134340167496

> <JCHEM_PKA_STRONGEST_BASIC>
8.83747571956659

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
117.42720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine

$$$$


definition_checksum: ff18a49dfda4b96a60e97a02d8e45d47
format: sdf
definition:
  Mrv0541 02231216152D          

 20 19  0  0  1  0            999 V2000
    6.3789   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   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
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02512

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=XPYBSIWDXQFNMH-PQLUHFTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.229549206519724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
339.996048936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-3.514163954666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
340.1157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6633055259475844

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.006253866577405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5447528314482835

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
59.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-Fructose Diphosphate (Linear Form)

$$$$


definition_checksum: 81de5f12b731b0f4172b5019efc0fcf4
format: sdf
definition:
  Mrv0541 02231216152D          

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

> <DATABASE_ID>
DB02513

> <SMILES>
CC(C)C1=CC=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <INCHI_KEY>
InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.841403772474965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
150.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
150.2176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.592932954134925

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231344648281415

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methyl-2-(1-Methylethyl)Phenol

$$$$


name: CP5
definition_checksum: 880ed82ab3751f9d4b525232997f5f28
format: sdf
definition:
CP5
  Mrv0541 02231216152D          

 15 15  0  0  0  0            999 V2000
    0.9190    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.3075    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.2450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02514

> <SMILES>
[O-]C(=O)C(=C\OP(=O)=O)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6+

> <INCHI_KEY>
InChIKey=WSMRUPUEYOBWRC-SOFGYWHQSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58340372744204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
224.995284814

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C9H6O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-phenyl-3-(phosphooxy)prop-2-enoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.7812999999999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
225.1147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0983776921541533

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
63.06570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-phenyl-3-(phosphooxy)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate

$$$$


definition_checksum: e0328c97038cbfd35b03a2c67c80f8a9
format: sdf
definition:
  Mrv0541 02231216152D          

 10  9  0  0  1  0            999 V2000
    1.7605   -1.8414    0.0000 O   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  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   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
    5.7454   -2.1434    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02515

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.581834516868785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
172.013674532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
172.0737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.533552281214719

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02515

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Phosphoglycerol

$$$$


definition_checksum: 210552e8ce0ac8e5abfc92a26bfb5dc4
format: sdf
definition:
  Mrv0541 02231216152D          

 58 60  0  0  1  0            999 V2000
    2.2624    0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    1.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    0.7502    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.1003    0.0151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6487    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    0.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.8251    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1505    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    1.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5902    1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    1.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6600    2.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9556    3.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    2.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2219    2.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.3967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    3.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    1.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4524    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    1.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5598    0.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.4243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6663    2.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    0.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    1.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    0.6753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8011    1.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4498    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1849    0.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2281    1.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    0.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3470    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374    1.6351    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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  CHG  2   7  -1  55   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02516

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21-,22+,23+,27-/m1/s1

> <INCHI_KEY>
InChIKey=BBRISSLDTUHWKG-NBWGOZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
83.95980366430986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
910.20983703

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H49N8O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-10.482208437400248

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
910.718

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
386.6899999999999

> <JCHEM_REFRACTIVITY>
211.09080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-4-[(2-{3-[(2R)-4-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl) 3'-Phospho-Adenosine

$$$$


definition_checksum: cc9189e3e9375b32ec79c46fbf4ae923
format: sdf
definition:
  Mrv0541 02231216152D          

 10  9  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   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
    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
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02517

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.488144473214806

> <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-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395925

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721162

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
31.2877

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glutamic Acid

$$$$


definition_checksum: b3cbb7cf90453dd11008b309b6731b09
format: sdf
definition:
  Mrv0541 02231216152D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  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>
DB02518

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=KTHDTJVBEPMMGL-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.534688970376688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.7598647116666665

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.629254426140424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8892290118162567

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4537837099465278

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
29.941100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylalanine

$$$$


definition_checksum: 2372cbf20bd02a6b9968d6aef2b7ec9b
format: sdf
definition:
  Mrv0541 02231216152D          

 24 27  0  0  0  0            999 V2000
   -0.7546   -4.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.5314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -3.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331   -3.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -2.1724    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02519

> <SMILES>
OS(=O)(=O)C1=CC=C2NC(=O)\C(=C3/NC4=CC=CC=C4C3=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

> <INCHI_KEY>
InChIKey=IHBOEHLUIBMBMY-YPKPFQOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96835339495215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
342.03104213

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.4087883807729999

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
342.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.192632922068448

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0750128388224907

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8038492980263654

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
89.6179

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indirubin-5-sulphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indirubin-5-Sulphonate

$$$$


definition_checksum: 3885827687363d8d8b6a40a2b1f985b2
format: sdf
definition:
  Mrv0541 02231216152D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02520

> <SMILES>
CCN(CC)C(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
InChIKey=LMBWSYZSUOEYSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.142004210396635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.033290737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl[sulfanyl(carbonothioyl)]amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.0074607299999996

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
149.278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.001002081018951

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
45.0157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditiocarb

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethylcarbamodithioic Acid

$$$$


name: FLV
definition_checksum: 632236d6e786e83758267ed481d6146b
format: sdf
definition:
FLV
  Mrv0541 02231216152D          

 15 16  0  0  0  0            999 V2000
   -0.7393    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.8247    0.0000 O   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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02521

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C=C(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

> <INCHI_KEY>
InChIKey=RROPNRTUMVVUED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.308030026330528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
206.021523302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,7-trihydroxy-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0185296259999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
206.1516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.5555686706994

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.116416527308647

> <JCHEM_PKA_STRONGEST_BASIC>
-4.453885671783742

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
52.1124

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flaviolin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5,7-Trihydroxynaphthoquinone

$$$$


definition_checksum: 2b78c1fc40497084e795a4b8d3213ea8
format: sdf
definition:
  Mrv0541 02231216162D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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>
DB02522

> <SMILES>
OC(=O)C(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.909017771356776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.982374404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-phosphonopropanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-1.3069837489999996

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MASS>
168.042

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.028580752594301

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6432287689882896

> <JCHEM_PKA_STRONGEST_BASIC>
-9.966621278519415

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
28.979999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonopyruvate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonopyruvate

$$$$


definition_checksum: 264fe9c840cc2a886e07cb41a7ce7142
format: sdf
definition:
  Mrv0541 02231216162D          

 24 26  0  0  1  0            999 V2000
   -3.7027    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.3707    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
   -4.4172    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    1.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3806    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8007   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  6  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  6  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 10 15  1  1  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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02523

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10+,13+,24+/m0/s1

> <INCHI_KEY>
InChIKey=RMAOLICYOBWFLA-ZTXHCXIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.876864823248724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
357.13449888

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C13H21N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(R)-[2-(aminooxy)ethyl](methyl)sulfaniumyl]methyl}oxolane-3,4-diol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-2.7030489605426116

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
357.409

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.94963007438388

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.443856590352269

> <JCHEM_PKA_STRONGEST_BASIC>
5.079935675440499

> <JCHEM_POLAR_SURFACE_AREA>
154.56000000000003

> <JCHEM_REFRACTIVITY>
88.1058

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AAD

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine

$$$$


definition_checksum: c3fece78be689cf979146a8d53b249cb
format: sdf
definition:
  Mrv0541 02231216162D          

 46 50  0  0  0  0            999 V2000
   -1.3653    3.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    2.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    1.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.7070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.7070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.7070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139   -0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.1111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.5591    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -4.6361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2969   -3.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -3.2349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5453   -4.0419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1038   -2.6829    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
 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
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  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  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  CHG  5  38   1  39  -1  42  -1  44   1  45  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02524

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2OC3(OC12)C(=CC(C=C3[N+]([O-])=O)=N([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1

> <INCHI_KEY>
InChIKey=LQZBDVDATBCNNN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94091558808905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
716.974454906

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C16H16N8O19P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-{[4'-(6-amino-9H-purin-9-yl)-6'-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidene]nitroso}oxidanidolate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-5.8797532578691785

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
717.2617

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.070928023608508

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8862459842287969

> <JCHEM_PKA_STRONGEST_BASIC>
4.996696586772841

> <JCHEM_POLAR_SURFACE_AREA>
400.5799999999999

> <JCHEM_REFRACTIVITY>
149.0519

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-[4'-(6-aminopurin-9-yl)-6'-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidenenitroso]oxidanidolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate

$$$$


definition_checksum: 172737b92cd99b33c531e3217a0f344e
format: sdf
definition:
  Mrv0541 02231216162D          

 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>
DB02525

> <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>
DB02525

> <DRUG_GROUPS>
experimental

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

$$$$


name: 655
definition_checksum: 57a0a4c2ccc987c0bf160418294a513e
format: sdf
definition:
655
  Mrv0541 02231216162D          

 25 28  0  0  0  0            999 V2000
    2.3484   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.6451    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1349   -1.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.4240    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5921    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.0317    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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  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  CHG  2   9   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02526

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)

> <INCHI_KEY>
InChIKey=WCFWDBPDMBXMTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.45128113920068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
336.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
2.7164978333040044

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
336.3877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.636367920978373

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142902671528812

> <JCHEM_PKA_STRONGEST_BASIC>
10.598075285265411

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
127.9502

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10655

$$$$


definition_checksum: 010f3ad3e29be674ccdbfc651ed6b742
format: sdf
definition:
  Mrv0541 02231216162D          

 22 25  0  0  1  0            999 V2000
   -2.8385    0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  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  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02527

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=IVOMOUWHDPKRLL-ASCDQALMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.20771219542728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.052519653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.8156193828927596

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
329.2059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588619411090352

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.832885037956573

> <JCHEM_PKA_STRONGEST_BASIC>
4.988744517518146

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.28950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclic amp

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclic Adenosine Monophosphate

$$$$


definition_checksum: 0c7af74ddb2954eb00fb104c28bb5d07
format: sdf
definition:
  Mrv0541 02231216162D          

 15 16  0  0  1  0            999 V2000
   -0.1725   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.4698    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  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
  6  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
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02528

> <SMILES>
N[C@H](CC1=CN(C=N1)c1nnnn1)C=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.04686610585127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.079032913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[1-(1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.6813

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
206.1847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949845476773067

> <JCHEM_PKA_STRONGEST_BASIC>
7.451254888619044

> <JCHEM_POLAR_SURFACE_AREA>
112.47

> <JCHEM_REFRACTIVITY>
65.57559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrazolyl histidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrazolyl Histidine

$$$$


definition_checksum: fcaf0c0ac1a3269fa56b171be8165b2d
format: sdf
definition:
  Mrv0541 02231216162D          

 21 21  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  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 N   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 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>
DB02529

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10+,11+/m1/s1

> <INCHI_KEY>
InChIKey=BULFTXGJKXVMER-ZNSHCXBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.68591235790085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
301.163770861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H23N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6S)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-4.172869688758762

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
301.3388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.591432799747235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6343742055348947

> <JCHEM_PKA_STRONGEST_BASIC>
9.103541792740502

> <JCHEM_POLAR_SURFACE_AREA>
121.96000000000001

> <JCHEM_REFRACTIVITY>
73.36529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6S)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

$$$$


definition_checksum: 2418af3d91d01580b91d4bfdf39a69a1
format: sdf
definition:
  Mrv0541 02231216162D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   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>
DB02530

> <SMILES>
NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <INCHI_KEY>
InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.620172993817706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-2.8856771979836466

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.527850005009431

> <JCHEM_PKA_STRONGEST_BASIC>
10.21520969871372

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.4578

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma(amino)-butyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma(Amino)-Butyric Acid

$$$$


definition_checksum: acab42c32d70154ddde05b73fb0051bf
format: sdf
definition:
  Mrv0541 02231216162D          

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

> <DATABASE_ID>
DB02531

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

> <INCHI_KEY>
InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.116588155592678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.020176411

> <ALOGPS_LOGS>
0.35

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.866878196732949

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.845100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isobutyric Acid

$$$$


name: TAQ
definition_checksum: d8f5f29904dba081283a3b32768404b8
format: sdf
definition:
TAQ
  Mrv0541 02231216162D          

 13 14  0  0  0  0            999 V2000
   -1.4143   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 12  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
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02532

> <SMILES>
NC1=CC=C2N=C(N)N=C(N)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

> <INCHI_KEY>
InChIKey=LJBWEZVYRBKOCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76524548074394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
175.085795313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.2115282283333333

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
175.1906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.646951390917348

> <JCHEM_PKA_STRONGEST_BASIC>
7.432227647344444

> <JCHEM_POLAR_SURFACE_AREA>
103.83999999999999

> <JCHEM_REFRACTIVITY>
53.1612

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-triaminoquinazoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02532

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4,6-Triaminoquinazoline

$$$$


definition_checksum: 65d7acab3af6e30075d525d2f7a5b861
format: sdf
definition:
  Mrv0541 02231216162D          

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

> <DATABASE_ID>
DB02533

> <SMILES>
NNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)

> <INCHI_KEY>
InChIKey=HAMNKKUPIHEESI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.882774760240139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
74.059246212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH6N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminoguanidine

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-1.4684813746666663

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MASS>
74.0851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.01256734572811

> <JCHEM_POLAR_SURFACE_AREA>
87.91999999999999

> <JCHEM_REFRACTIVITY>
40.8357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminoguanidine

$$$$


definition_checksum: 1014b9a4b68af2382a24edb26af3ec05
format: sdf
definition:
  Mrv0541 02231216162D          

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

> <DATABASE_ID>
DB02534

> <SMILES>
OC1=CC=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

> <INCHI_KEY>
InChIKey=QIRNGVVZBINFMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.830244346252503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
134.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.768251227333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
134.1751

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.333687609144024

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0085581356165045

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.3262

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-allylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Allylphenol

$$$$


definition_checksum: 17178380ebd5dd3509130896678b566a
format: sdf
definition:
  Mrv0541 02231216162D          

 22 22  0  0  0  0            999 V2000
   -5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    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
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    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
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.2980    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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02535

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)

> <INCHI_KEY>
InChIKey=QGGYVKRXFQLYQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16510034172022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
331.120191487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.6027771178026244

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
331.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.442419941700251

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.068702783172933

> <JCHEM_PKA_STRONGEST_BASIC>
9.327812675559901

> <JCHEM_POLAR_SURFACE_AREA>
133.74

> <JCHEM_REFRACTIVITY>
82.22779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide

$$$$


definition_checksum: a78f6bf5a08ebadcc6b39ea557487020
format: sdf
definition:
  Mrv0541 02231216162D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02536

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1

> <INCHI_KEY>
InChIKey=MNQZXJOMYWMBOU-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.049429148957167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropanal

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.677355737

> <ALOGPS_LOGS>
0.96

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109409674857876

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.804069324666727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001809498899698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.4581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceraldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02536

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-2,3-Dihydroxypropanal

$$$$


definition_checksum: 07dbc0efd1764fd58f6b745e9d26bac6
format: sdf
definition:
  Mrv0541 02231216162D          

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

> <DATABASE_ID>
DB02537

> <SMILES>
CC1=CC=C(OC\C(NC2=CC(C[C@H](N)C(O)=O)=C(O)C=C2O)=C\C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6-/t16-/m0/s1

> <INCHI_KEY>
InChIKey=FSNBWEOGSXUNGF-VCXBKZMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.471746465051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
386.147786446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.6739112287601218

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
386.3985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.738729561054454

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6904134384557397

> <JCHEM_PKA_STRONGEST_BASIC>
8.837475719945889

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
106.01819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine

$$$$


name: HDU
definition_checksum: cae04328eb56ca8a06cec42c5e89edb1
format: sdf
definition:
HDU
  Mrv0541 02231216162D          

 20 22  0  0  0  0            999 V2000
   -3.0087   -2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -0.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.6108    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02538

> <SMILES>
CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)

> <INCHI_KEY>
InChIKey=ZCRPPLDDHBLUES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.297761656011858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
267.112010063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.8369824340000005

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
267.2859

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.020908105497064

> <JCHEM_PKA_STRONGEST_BASIC>
5.387052213578731

> <JCHEM_POLAR_SURFACE_AREA>
72.18

> <JCHEM_REFRACTIVITY>
76.6429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02538

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide

$$$$


definition_checksum: 7daabb29843a5ba2858fe6430b28f9b1
format: sdf
definition:
  Mrv0541 02231216162D          

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

> <DATABASE_ID>
DB02539

> <SMILES>
CCSC(N)=N

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

> <INCHI_KEY>
InChIKey=VFIZBHJTOHUOEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.963902662736267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
104.040818956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6664904853333334

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
104.174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.591024980710396

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
39.777100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Ethylisothiourea

$$$$


definition_checksum: dfae3afc0cedbec05183e9f2b64dccb7
format: sdf
definition:
  Mrv0541 02231216162D          

 35 37  0  0  1  0            999 V2000
   -6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  1  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
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    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  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
   -5.0013    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  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  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  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
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02540

> <SMILES>
NC1=NC2=CC=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m1/s1

> <INCHI_KEY>
InChIKey=DAOQLLQRJAXMGY-RHSMWYFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.33437591612176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
482.1437637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(1R)-2-(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.1442253818732024

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
482.4428

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.288847763760152

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.75445377449383

> <JCHEM_PKA_STRONGEST_BASIC>
5.23262598217354

> <JCHEM_POLAR_SURFACE_AREA>
208.48

> <JCHEM_REFRACTIVITY>
122.11079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[(1R)-2-(2-amino-4-oxo-3H-quinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10S)-10-Formyl-5,8,10-Trideazafolic Acid

$$$$


definition_checksum: 63cee622edaf59dbb49fb80826b425b8
format: sdf
definition:
  Mrv0541 02231216162D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  3  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02541

> <SMILES>
[NH3+]CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

> <INCHI_KEY>
InChIKey=BLFRQYKZFKYQLO-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.956091684381862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.091889011

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutan-1-aminium

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-0.7382384673333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
90.1442

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.972588812776802

> <JCHEM_PKA_STRONGEST_BASIC>
9.902969877491842

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
37.0139

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxybutan-1-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxybutan-1-Aminium

$$$$


definition_checksum: 3b3b4ff09315e7dbd70568ef9f685acc
format: sdf
definition:
  Mrv0541 02231216162D          

 10  9  0  0  1  0            999 V2000
    3.1895    2.6664    0.0000 C   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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02542

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=FHOARJRQRXAPOF-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.4166004185528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
149.085206838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12FNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.0543140695515367

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
149.1634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.521230696066259

> <JCHEM_PKA_STRONGEST_BASIC>
9.515903621251839

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.33050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4s)-5-fluoro-L-leucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s)-5-Fluoro-L-Leucine

$$$$


definition_checksum: 49ee850757e8b74261256044c0d23079
format: sdf
definition:
  Mrv0541 02231216162D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
M  CHG  1   1  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02543

> <SMILES>
[O-]C(=O)c1cccn1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4NO2/c7-5(8)4-2-1-3-6-4/h1-3H,(H,7,8)/p-1

> <INCHI_KEY>
InChIKey=LGLLLSXCRNWFKJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.468273506777985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.016378345

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C5H3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrole-2-carboxylate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.9948840938044606

> <ALOGPS_LOGS>
0.69

> <JCHEM_MASS>
109.0828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7460347595438295

> <JCHEM_PKA_STRONGEST_BASIC>
5.135576758275813

> <JCHEM_POLAR_SURFACE_AREA>
53.019999999999996

> <JCHEM_REFRACTIVITY>
37.2794

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrrole-2-Carboxylate

$$$$


definition_checksum: dd094f606f9711f2ac75f458c717f0ec
format: sdf
definition:
  Mrv0541 02231216162D          

 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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.0625    0.0000 N   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>
DB02544

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

> <INCHI_KEY>
InChIKey=UCIDPJLYUKNYFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.098122035433434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
458.102746833

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27BrN2OS

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
6.898953254333334

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
459.442

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815842706075

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
122.97730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine

$$$$


definition_checksum: f834e047d11d2db37c68b25b75ff0abd
format: sdf
definition:
  Mrv0541 02231216162D          

 37 40  0  0  0  0            999 V2000
   11.4393   -9.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2878  -12.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5869  -14.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447  -10.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193  -13.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4394  -10.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305  -10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -10.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882  -11.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4598  -12.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0158  -12.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4604  -12.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -11.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026  -10.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984  -12.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881  -10.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442  -11.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8585  -10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -12.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338  -12.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -13.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808  -13.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8587  -12.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730  -10.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731  -11.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8868  -12.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5862  -13.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148  -12.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192  -14.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9895  -13.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 34  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02545

> <SMILES>
COC(=O)\C=C\C1=CC(=CC=C1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C)C(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

> <INCHI_KEY>
InChIKey=VLQTUNDJHLEFEQ-KGENOOAVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.44816605944537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
496.272593028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H36N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.210334640999999

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MASS>
496.6398

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.822624732650828

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
151.18750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fexaramine

$$$$


definition_checksum: 9c8309b1eebd56b2b786a9c53a01270f
format: sdf
definition:
  Mrv0541 02231216172D          

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   -4.4368    4.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3098    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7059    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8644    3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0637    4.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1557    4.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6037    3.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.5802    2.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  9  1  6  0  0  0
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 15 14  1  6  0  0  0
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 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02547

> <SMILES>
C[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=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10+,11-,14+,15+/m0/s1

> <INCHI_KEY>
InChIKey=LQEBEXMHBLQMDB-DNTSILOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19557329841414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
589.082238179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N5O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-4.4509850446956

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
589.3417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.166428108296552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.931546324256617

> <JCHEM_PKA_STRONGEST_BASIC>
1.3106689567971397

> <JCHEM_POLAR_SURFACE_AREA>
307.20000000000005

> <JCHEM_REFRACTIVITY>
116.96760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Diphosphate-Rhamnose

$$$$


definition_checksum: dbff23aada2021990c13d39f04c73411
format: sdf
definition:
  Mrv0541 02231216172D          

 16 15  0  0  1  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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>
DB02548

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
InChIKey=GACTWZZMVMUKNG-ZXXMMSQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.663302628030372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
262.04536859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MASS>
262.1517

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sorbitol 6-phosphate

$$$$


definition_checksum: ceb5ff249487657e734fd7cc59107896
format: sdf
definition:
  Mrv0541 02231216172D          

 28 29  0  0  1  0            999 V2000
    0.4681   -6.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -6.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -4.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -4.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0042   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -3.8645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1437   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4533   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  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
 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
  7 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02549

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=UWSIAAWKEICIJY-AEJSXWLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.470191706382735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
444.033497074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O12P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.223292689333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
444.225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.190403274072598

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717466279696295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195686506228634

> <JCHEM_POLAR_SURFACE_AREA>
198.23

> <JCHEM_REFRACTIVITY>
86.3093

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02549

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-O-Acetylthymidine-5'-Diphosphate

$$$$


name: PU1
definition_checksum: cdfb85df98b71d6c5fe7e3617a22d562
format: sdf
definition:
PU1
  Mrv0541 02231216172D          

 30 32  0  0  0  0            999 V2000
    0.3038   -2.2271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    0.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    2.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    1.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    3.3607    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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02550

> <SMILES>
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)

> <INCHI_KEY>
InChIKey=KCIOVTSUEXGUFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.105811595980285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
433.131695475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21ClFN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.3633727790000005

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
433.864

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.67418047709987

> <JCHEM_PKA_STRONGEST_BASIC>
0.9857676817464611

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
112.65279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

$$$$


name: 497
definition_checksum: 75634d225e5c281c8398bf2796ebd3e7
format: sdf
definition:
497
  Mrv0541 02231216172D          

 29 32  0  0  0  0            999 V2000
   -3.3411    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3411   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -1.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.3519    0.0000 H   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
  3  8  1  0  0  0  0
  3 29  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
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  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
 14 15  2  0  0  0  0
 14 23  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 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02551

> <SMILES>
[H][C@]1(CC)CNCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=LVNMYQLXKMSQTG-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88507376656982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
372.19501141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.0755415130032455

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
372.4629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.147240459106888

> <JCHEM_PKA_STRONGEST_BASIC>
11.229647426765325

> <JCHEM_POLAR_SURFACE_AREA>
91

> <JCHEM_REFRACTIVITY>
125.34440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$


name: GPP
definition_checksum: 930c530634eff831510215148618536d
format: sdf
definition:
GPP
  Mrv0541 02231216172D          

 19 18  0  0  0  0            999 V2000
    0.1594   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -1.6260    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1758   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.6260    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9115    0.0000 O   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
 12  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02552

> <SMILES>
CC(C)=CCC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+

> <INCHI_KEY>
InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.517548603408983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
314.068426018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.9570187856666668

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
314.2091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
72.92789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02552

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Geranyl Diphosphate

$$$$


definition_checksum: 71a0ba6f98f121e7f4f9b4aca1fc6aac
format: sdf
definition:
  Mrv0541 02231216172D          

 58 57  0  0  1  0            999 V2000
   17.1336   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   14.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.9940   14.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   14.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   15.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    7.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8506    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796    7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    7.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796    6.1796    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  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02553

> <SMILES>
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
InChIKey=HCMZDPYSWPSKSP-XDZVQPMWSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
94.17357178357929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
866.446627772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H66N12O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-12.969709723664778

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
867.092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
2.0469168919241114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4448569288960846

> <JCHEM_PKA_STRONGEST_BASIC>
10.98535776921316

> <JCHEM_POLAR_SURFACE_AREA>
377.3399999999999

> <JCHEM_REFRACTIVITY>
220.1914000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathionylspermidine Disulfide

$$$$


definition_checksum: ee42a2e25cde367098b52e2c583e50d9
format: sdf
definition:
  Mrv0541 02231216172D          

 39 41  0  0  1  0            999 V2000
   -4.0540   -6.4292    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
   -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
   -2.6251   -4.7792    0.0000 C   0  0  2  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
   -3.3396   -3.5417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -3.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -4.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -2.8272    0.0000 O   0  0  0  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
  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  2  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
 12 13  1  6  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
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02554

> <SMILES>
O[C@H]1[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]2O[C@@H](CS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=FQANCGQCBCUSMI-LJMZODOWSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
51.32323751840538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
630.01692031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O19P2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-5.286215361333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
630.366

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7130447405819043

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2682042108903646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
325.6799999999999

> <JCHEM_REFRACTIVITY>
114.8498

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfoquinovose-Uridine-C1,5'-Diphosphate

$$$$


definition_checksum: c6134ddf42cc168bec044b746b690f8a
format: sdf
definition:
  Mrv0541 02231216172D          

 47 50  0  0  1  0            999 V2000
   -2.0858  -13.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713  -13.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713  -12.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569  -13.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576  -13.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0576  -12.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721  -11.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865  -12.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721  -11.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721  -13.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721  -14.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865  -13.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010  -13.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155  -13.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155  -12.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300  -13.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444  -13.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589  -13.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444  -14.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734  -14.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270  -14.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791  -15.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666  -15.7947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596  -15.6231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465  -16.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996  -14.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -14.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502  -13.5728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -14.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -13.4004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -14.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -14.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -13.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526  -13.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6731  -13.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580  -13.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785  -13.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634  -14.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2839  -14.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1278  -15.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224  -14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020  -14.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050  -15.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845  -15.6614    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  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
 19 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
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  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  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 45  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02555

> <SMILES>
CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1

> <INCHI_KEY>
InChIKey=VCXMTWSYQSVWRK-AREMUKBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.99138582927924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
684.270607286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H42Cl2N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.4095949469999995

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
685.644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.363048086810945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.801600573832154

> <JCHEM_PKA_STRONGEST_BASIC>
10.595314596405958

> <JCHEM_POLAR_SURFACE_AREA>
169.95999999999998

> <JCHEM_REFRACTIVITY>
194.96789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(5-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SP4160

$$$$


definition_checksum: 1c58422232505654e3d20593863c1be5
format: sdf
definition:
  Mrv0541 02231216172D          

 12 12  0  0  1  0            999 V2000
    1.4290    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    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  2  0  0  0  0
  4  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>
DB02556

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.133886891513043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
45.11630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Phenylalanine

$$$$


definition_checksum: 66ef76fe0f2e5aa806fb0104020f47ea
format: sdf
definition:
  Mrv0541 02231216172D          

 37 39  0  0  1  0            999 V2000
    8.2762   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3564   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7362   -1.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.7052    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    7.0819   -2.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -0.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7657   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4154   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.0098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9555    0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.1657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5758    0.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -0.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6560   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3564   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   -2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4366   -2.4848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9767   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7868   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9555   -2.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8178   -3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8019   -4.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732   -4.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3891   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168   -1.5493    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
  7  6  1  1  0  0  0
  7  8  1  6  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  4  0  0  0  0
 30 31  4  0  0  0  0
 31 32  4  0  0  0  0
 32 33  4  0  0  0  0
 33 34  4  0  0  0  0
 26 34  4  0  0  0  0
 29 34  4  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02557

> <SMILES>
CC(C)C[C@@H](N[P@](O)(=O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](Cc1cnc2ccccc12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16+,17+,18-,19+,20-,23+/m0/s1

> <INCHI_KEY>
InChIKey=BWSDNRQVTFZQQD-AYVHNPTNSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
51.592345340272956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
542.190355803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H33N3O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-{[hydroxy({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]amino}-4-methylpentanamido]-3-(indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-1.9734709999906817

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
542.496

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7975889205434057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.475479919425214

> <JCHEM_PKA_STRONGEST_BASIC>
5.192205959630409

> <JCHEM_POLAR_SURFACE_AREA>
207.77

> <JCHEM_REFRACTIVITY>
127.43149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl}amino)-4-methylpentanamido]-3-(indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoramidon

$$$$


name: OIR
definition_checksum: 5f4d86cee6730ec3c8f58896cd4a52c2
format: sdf
definition:
OIR
  Mrv0541 02231216172D          

 31 32  0  0  0  0            999 V2000
   -0.9320   -0.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3609    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    0.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -0.0210    0.0000 H   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 30  1  1  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
 17 21  1  6  0  0  0
 17 31  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02558

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1

> <INCHI_KEY>
InChIKey=CNILVMARPONFBX-JCGIZDLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4840970008357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
400.145677956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2R)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.8115986899999994

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
400.491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.28002762244831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8493591216255574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9160011537974877

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
108.7996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2R)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine

$$$$


name: TQT
definition_checksum: 21354d27b82ed60bebcd5dc57ff60fb4
format: sdf
definition:
TQT
  Mrv0541 02231216172D          

 29 32  0  0  0  0            999 V2000
    0.7637    2.8031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5954    2.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3404    1.5769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6375    0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1695    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1895   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -1.4734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5645   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9346   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    3.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    2.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    2.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -1.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    2.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    1.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    1.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -0.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -2.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  6  0  0  0
  1 18  1  0  0  0  0
  1 23  1  1  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  6  0  0  0
  2 24  1  1  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 20  1  0  0  0  0
  4 26  1  1  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  6  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 28  1  6  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
 14 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02559

> <SMILES>
[H][C@@]12CCN(C[C@@]3([H])CC[C@]4([H])N[C@@]([H])(N)N[C@@]([H])(N)[C@]4([H])C3)[C@@]1([H])CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=HDQIGGQUKAQTGU-SZTTVXCBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57551609361909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
307.273596081

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H33N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]-decahydroquinazoline-2,4-diamine

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
1.6080931776666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
307.4774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.11736353517236

> <JCHEM_POLAR_SURFACE_AREA>
79.33999999999999

> <JCHEM_REFRACTIVITY>
89.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydroindol-1-ylmethyl]-decahydroquinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine

$$$$


definition_checksum: 5b0237c80e78c8f59ada0ae0142c307e
format: sdf
definition:
  Mrv0541 02231216172D          

 23 23  0  0  1  0            999 V2000
   -0.0787    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6990    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.6046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    1.7605    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0816    2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02560

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=RJXOEUFRQATKAB-NWDGAFQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.799161460388916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
345.102469523

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C13H19BClN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.396702858067956

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
345.564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.765949722820599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6851851893546614

> <JCHEM_PKA_STRONGEST_BASIC>
8.337340898428485

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
78.0495

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine

$$$$


definition_checksum: b547e82e5d0b16e21ed13a437c0fb88c
format: sdf
definition:
  Mrv0541 02231216172D          

 12 12  0  0  1  0            999 V2000
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  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
  1  2  1  0  0  0  0
  3  2  1  6  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
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02561

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=LKDRXBCSQODPBY-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.018328196964664

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

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.82

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643871080491373

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.291030669254257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450704169945884

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-fructopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Fructopyranose

$$$$


definition_checksum: e92e51b86ce0115a12b6ceee3ca0beef
format: sdf
definition:
  Mrv0541 02231216172D          

 17 18  0  0  1  0            999 V2000
   -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  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 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 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
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02562

> <SMILES>
C[C@@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m1/s1

> <INCHI_KEY>
InChIKey=ZHQJVZLJDXWFFX-KODRXGBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.97750531003605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.101839307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-4,6,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.1143808333333336

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
239.2312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.32903835259425

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.295343285562232

> <JCHEM_PKA_STRONGEST_BASIC>
3.4741179179433765

> <JCHEM_POLAR_SURFACE_AREA>
132.65999999999997

> <JCHEM_REFRACTIVITY>
57.03320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-7,8-dihydro-6H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinonoid 7,8-Tetrahydrobiopterin

$$$$


definition_checksum: 5cd9227a21748a680f08b0578cac5faf
format: sdf
definition:
  Mrv0541 02231216172D          

 55 57  0  0  1  0            999 V2000
  -19.0240    5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3321    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5970    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9051    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1700    5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4782    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5214    3.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7431    5.1973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0512    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3161    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6242    4.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8891    5.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8459    5.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1972    4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4621    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703    4.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0351    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9919    5.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    4.4484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3865    3.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6082    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2337    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9827    5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731    5.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    4.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    5.1224    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0716    4.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    5.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    5.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    5.0475    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4685    4.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    5.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    4.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1300    4.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    4.1777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0603    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7647    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    3.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4983    3.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    3.4760    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    4.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    2.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    3.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    4.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    3.8752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    5.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    6.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    5.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    5.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  6  0  0  0
 19 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
 24 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
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 46  1  1  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
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02563

> <SMILES>
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20+,21-,22+,26+/m0/s1

> <INCHI_KEY>
InChIKey=OEXFMSFODMQEPE-CGSNXLPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
79.55946598372779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
865.188373307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-4.9409690279663545

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
865.677

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
190.6379

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexanoyl-Coenzyme A

$$$$


name: B3N
definition_checksum: 4bd643ed703ed4b6f37bec20f2e89daf
format: sdf
definition:
B3N
  Mrv0541 02231216172D          

 23 23  0  0  0  0            999 V2000
   -1.0439    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    0.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    0.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6719    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1008    0.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02565

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=MXWDXXXCTLNLQS-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1619668679714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.189591681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.261289937666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
307.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.72117488661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742513837416952

> <JCHEM_PKA_STRONGEST_BASIC>
3.4900600241772817

> <JCHEM_POLAR_SURFACE_AREA>
82

> <JCHEM_REFRACTIVITY>
86.78559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

$$$$


name: QUA
definition_checksum: 0b9722a7bbbc85a019113830d0409f04
format: sdf
definition:
QUA
  Mrv0541 02231216172D          

 19 20  0  0  0  0            999 V2000
   -2.0230    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.9387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 19  1  6  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02566

> <SMILES>
[H][C@@](C)(O)C1=CC(=NC2=C1C=CC[C@]2([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1

> <INCHI_KEY>
InChIKey=FCGZNXGKWUHBKD-WKEGUHRASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65886524592499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
235.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.3385279013686305

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
235.2359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.623954153160337

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9908113450366436

> <JCHEM_PKA_STRONGEST_BASIC>
4.629997827709792

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
61.687200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid

$$$$


definition_checksum: eb9858cb8dfb82ad92c72f7ffc979ce6
format: sdf
definition:
  Mrv0541 02231216172D          

 29 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 Cl  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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 Cl  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  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
  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02567

> <SMILES>
CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)

> <INCHI_KEY>
InChIKey=VAARYSWULJUGST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05155220795354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
442.042187258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16Cl2N4OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.755261664

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MASS>
443.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.989283186217197

> <JCHEM_PKA_STRONGEST_BASIC>
1.510086340943481

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
120.62569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PD173955

> <SYNONYMS>
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

$$$$


definition_checksum: 7c3d0404abb2bc5a90ce1194804bf866
format: sdf
definition:
  Mrv0541 02231216172D          

 18 20  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  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
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02568

> <SMILES>
NC1=NC(=O)C2=C(N1)C(CC1=CN=CC=C1)=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)

> <INCHI_KEY>
InChIKey=DOHVAKFYAHLCJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.909817372940523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
241.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-7-(pyridin-3-ylmethyl)-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.8886792713333331

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
241.2486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.053964726281357

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.491032757774658

> <JCHEM_PKA_STRONGEST_BASIC>
5.392833434013971

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
67.9719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peldesine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Peldesine

$$$$


definition_checksum: 1ad5a3a95d6c62c22d0b99325c2d73bb
format: sdf
definition:
  Mrv0541 02231216182D          

 24 25  0  0  1  0            999 V2000
   -7.1729    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    0.7388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3088    1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.4288    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.4288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    1.0837    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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 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
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
  4 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
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02569

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=LXCAIISEDMYORY-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35158878644848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
384.012367702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.7771706053333326

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
384.1731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1894760253412366

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771081465813067

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223922011020636

> <JCHEM_POLAR_SURFACE_AREA>
171.93

> <JCHEM_REFRACTIVITY>
77.06209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate

$$$$


name: ISA
definition_checksum: a64aced11f8ae2317c6bacf368e4d6aa
format: sdf
definition:
ISA
  Mrv0541 02231216182D          

 14 14  0  0  0  0            999 V2000
    2.3669    1.6869    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2234    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2234   -1.2006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -0.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  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
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02570

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=MXQYDIIKDPMYMF-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.210255356159458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.936793642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9IO2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.157254795333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
308.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.69023197168995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319614304679082

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.94830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PD150606

$$$$


definition_checksum: a507f14e08bedf776d4be42a4f00adc1
format: sdf
definition:
  Mrv0541 02231216182D          

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

> <DATABASE_ID>
DB02571

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58335706558763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.9081307015216913

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
145.1564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.358758006099542

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.249930329891595

> <JCHEM_PKA_STRONGEST_BASIC>
9.326169290087433

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
34.963300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-6-Oxo-Hexanoic Acid

$$$$


definition_checksum: 52dbc6d4c6a0134740cf91c9c2002461
format: sdf
definition:
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   37.1761  -37.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6771  -38.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3916  -38.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8802  -38.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4677  -39.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  1  0  0  0
 40 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 38 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 31 59  1  0  0  0  0
 59 60  1  0  0  0  0
 28 60  1  0  0  0  0
 23 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 22 63  1  0  0  0  0
 63 64  2  0  0  0  0
  2 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  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
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  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
 98 99  2  0  0  0  0
 98100  1  0  0  0  0
100101  2  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
104103  1  6  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  6  0  0  0
107108  1  0  0  0  0
106109  1  0  0  0  0
109110  1  1  0  0  0
109111  1  0  0  0  0
111112  1  6  0  0  0
111113  1  0  0  0  0
104113  1  0  0  0  0
113114  1  1  0  0  0
102115  2  0  0  0  0
115116  1  0  0  0  0
116117  2  0  0  0  0
100117  1  0  0  0  0
116118  1  0  0  0  0
118119  1  0  0  0  0
118120  2  0  0  0  0
 93121  1  0  0  0  0
121122  1  0  0  0  0
 90122  1  0  0  0  0
 85123  1  0  0  0  0
123124  2  0  0  0  0
123125  1  0  0  0  0
 84125  1  0  0  0  0
125126  2  0  0  0  0
M  CHG  4  56   1  57  -1 118   1 119  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02572

> <SMILES>
NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t58-,59-,64-,65-,70+,71+,72-,73-,76-,77-/m1/s1

> <INCHI_KEY>
InChIKey=BPHYTQORKHDHAH-SKBFATCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
197.30814361190255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1793.845856915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C79H123N15O32

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamoyl}oxy)propyl N-[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-6.498784390666668

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
1794.9032

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.60423846663139

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00967054357433

> <JCHEM_PKA_STRONGEST_BASIC>
8.630704594622031

> <JCHEM_POLAR_SURFACE_AREA>
636.0200000000001

> <JCHEM_REFRACTIVITY>
451.355

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BV4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02572

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BV4

$$$$


