# compounds

definition_checksum: 4331ce06ceb4feb95250e4393691fb10
format: sdf
definition:
  Mrv0541 02231216392D          

 27 26  0  0  1  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -4.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -4.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0927   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03045

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=MILJVOHYMMUVQM-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2044021134996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
388.220951388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32N2O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.053043581333333145

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
388.4559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.305756880239354

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685070610617203

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5190580730531869

> <JCHEM_POLAR_SURFACE_AREA>
131.03

> <JCHEM_REFRACTIVITY>
96.5277

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pantothenyl-Aminoethanol-Acetate Pivalic Acid

$$$$


name: UI3
definition_checksum: 6c8c0b661f561c6020d093ba6f9ec4e1
format: sdf
definition:
UI3
  Mrv0541 02231216392D          

 24 26  0  0  0  0            999 V2000
   -1.3014   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    0.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    1.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.4826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    3.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03046

> <SMILES>
COC1=CC=C2C=CC(=CC2=C1C1=CN(N=C1)S(C)(=O)=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)

> <INCHI_KEY>
InChIKey=KQUXAFOLFXHVQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96344717951722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.094311088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.49177705666666655

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
344.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.26139452672917

> <JCHEM_POLAR_SURFACE_AREA>
111.06

> <JCHEM_REFRACTIVITY>
102.33879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(1-methanesulfonylpyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide

$$$$


definition_checksum: f5a0a93f163443839d821ba56c56ea40
format: sdf
definition:
  Mrv0541 02231216392D          

 49 48  0  0  1  0            999 V2000
   11.1375   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.9052    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   17.4572    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   11.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  6  0  0  0
 43 45  2  0  0  0  0
 43 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03047

> <SMILES>
CCC\C=C\C\C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@](O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11+,16-14+,20-18+/t37-/m0/s1

> <INCHI_KEY>
InChIKey=MABRTXOVHMDVAT-LNOVHSNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.63297406003977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
709.468254669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H68NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]-3-[(8E,12E,16E)-octadeca-8,12,16-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
9.530444405803422

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
709.9329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
205.78889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2S)-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]-3-[(8E,12E,16E)-octadeca-8,12,16-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine

$$$$


definition_checksum: 68c64730627fcf51848e075f64a5b25a
format: sdf
definition:
  Mrv0541 02231216392D          

 12 12  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03048

> <SMILES>
OC(=O)CC1=CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)

> <INCHI_KEY>
InChIKey=NQAUNZZEYKWTHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.314315392855862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
170.03275669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.2950301999999998

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
170.1228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.037824392370592

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.770268185517169

> <JCHEM_PKA_STRONGEST_BASIC>
-5.325793563773345

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
37.8238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carboxymethyluracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Carboxymethyluracil

$$$$


definition_checksum: 6492cd49a8fd3b86ee947dfd3e50fdb1
format: sdf
definition:
  Mrv0541 02231216392D          

  8  7  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 Se  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03049

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2SSe/c4-2(1-7-8)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=KRUPEGHZMWTFPP-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.001730231979835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
200.936270991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2SSe

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(selanylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-3.652722812434191

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MASS>
200.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1709678819434783

> <JCHEM_PKA_STRONGEST_BASIC>
9.050708121867132

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
41.35080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-selanyl cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Selanyl Cysteine

$$$$


definition_checksum: ccc42dc17d3efa8a562ae1a4aa8c30c6
format: sdf
definition:
  Mrv0541 02231216392D          

 20 19  0  0  0  0            999 V2000
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03050

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+

> <INCHI_KEY>
InChIKey=HSOYJGBJQAKCNA-CAIKYXSQSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29860197668623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.266051088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
7.102583002666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
274.484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
97.01259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geran-8-yl geran

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Geran-8-Yl Geran

$$$$


definition_checksum: 0cc5d50a73b54f022aae44278243d886
format: sdf
definition:
  Mrv0541 02231216392D          

  8  8  0  0  1  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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 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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03051

> <SMILES>
OC(=O)[C@H]1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=UJJLJRQIPMGXEZ-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.968932233410698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
116.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.22028649766666664

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
116.1152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8262095725008973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214793801287089

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
26.383399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-oxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrahydrofuran-2-Carboxylic Acid

$$$$


definition_checksum: de5b3ed3130374ef0a09734c11e2c198
format: sdf
definition:
  Mrv0541 02231216392D          

 17 18  0  0  0  0            999 V2000
   -1.5356    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 O   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
    2.0367    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    4.2803    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
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03052

> <SMILES>
OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

> <INCHI_KEY>
InChIKey=XQGZSYKGWHUSDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34904375488626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.5099475058902694

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
232.2353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3585805898669525

> <JCHEM_PKA_STRONGEST_BASIC>
6.773700236370969

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
61.7179

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dazoxiben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dazoxiben

> <SYNONYMS>
Dazoxiben; Dazoxibene; Dazoxibenum

$$$$


definition_checksum: 7a1b37d735dee27d8b0a65bb1ffc7cef
format: sdf
definition:
  Mrv0541 02231216392D          

  8  8  0  0  0  0            999 V2000
   -0.3938    1.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.5021    1.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.7871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3398    2.0511    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  5  8  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03053

> <SMILES>
NC1(CC1)[P@](O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1

> <INCHI_KEY>
InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.871794780010164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.016354607

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C3H7NO3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen (1-aminocyclopropyl)phosphonate

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.313107416332325

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MASS>
136.0663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.8881972309939545

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2947081630951889

> <JCHEM_PKA_STRONGEST_BASIC>
10.055508989251532

> <JCHEM_POLAR_SURFACE_AREA>
86.38

> <JCHEM_REFRACTIVITY>
26.984500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen 1-aminocyclopropylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Aminocyclopropylphosphonate

$$$$


definition_checksum: 11e2ee32b06961a32391fa2876eb2abe
format: sdf
definition:
  Mrv0541 02231216392D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Br  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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03054

> <SMILES>
BrC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr3/c2-1(3)4/h1H

> <INCHI_KEY>
InChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.763028012399701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
249.762837973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CHBr3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribromomethane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.276419013666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
252.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.792799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribromomethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tribromomethane

$$$$


name: 4PN
definition_checksum: 36aa293ec3950df50f4438b4f09bd61a
format: sdf
definition:
4PN
  Mrv0541 02231216392D          

 12 13  0  0  0  0            999 V2000
    1.0134    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -0.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03056

> <SMILES>
C1CCN(CC1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2

> <INCHI_KEY>
InChIKey=QDVBKXJMLILLLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.82586148207059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(piperidin-4-yl)piperidine

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.6842937870000001

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
168.2792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.746541914529663

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
52.286500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-piperidino-piperidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Piperidino-Piperidine

$$$$


definition_checksum: 0524f8aca2d08a80791c58911caa6d6a
format: sdf
definition:
  Mrv0541 02231216392D          

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

> <DATABASE_ID>
DB03057

> <SMILES>
O=CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

> <INCHI_KEY>
InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.419189938704783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.021129372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedial

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.6483497730000001

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
72.0627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.681544640809551

> <JCHEM_PKA_STRONGEST_BASIC>
-6.809543765546642

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malonaldehyde

$$$$


definition_checksum: f9ac77a2351cd45f2203e509ec4c38b2
format: sdf
definition:
  Mrv0541 02231216392D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03058

> <SMILES>
NC1=CC=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

> <INCHI_KEY>
InChIKey=VYFOAVADNIHPTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.209327534337572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
123.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminophenyl)methanol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.37697009466666653

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MASS>
123.1525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.988885144210844

> <JCHEM_PKA_STRONGEST_BASIC>
3.549171957538621

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
37.5743

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isatoic anhydride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isatoic Anhydride

$$$$


definition_checksum: 38023ca1721dd725479b9a8b2efe42ef
format: sdf
definition:
  Mrv0541 02231216392D          

 54 56  0  0  1  0            999 V2000
  -17.6626    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9731    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0207    3.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2361    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5466    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5941    3.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8095    4.8193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1200    4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3829    4.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6934    4.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9564    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9088    5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2669    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5298    4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8403    4.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1032    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0557    5.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4137    4.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4613    3.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396    4.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    4.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    4.6958    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1424    3.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    5.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    5.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    4.6134    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5395    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    5.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    4.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    4.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1986    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    3.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1359    3.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8443    2.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    3.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5755    2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    3.0380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    3.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    3.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    4.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    5.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    4.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    4.5988    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  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  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  6  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 36 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03059

> <SMILES>
CC(=O)CC(=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/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19-,20+,24+/m0/s1

> <INCHI_KEY>
InChIKey=OJFDKHTZOUZBOS-YTJNUSSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.53336372971668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
851.136337737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H40N7O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-6.753356903234952

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
851.607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045164322776

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479625944367

> <JCHEM_PKA_STRONGEST_BASIC>
4.946045360882824

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
182.10320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetoacetyl-Coenzyme A

$$$$


name: LII
definition_checksum: 797cb551dd85e55abd1c8b0801973c9e
format: sdf
definition:
LII
  Mrv0541 02231216392D          

 25 27  0  0  0  0            999 V2000
   -1.2250   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    0.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 21  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03060

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-

> <INCHI_KEY>
InChIKey=WNDJHUNKXPAREB-PLNGDYQASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.549204134456545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N5O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.685706203

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
337.3758

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.062822398734788

> <JCHEM_PKA_STRONGEST_BASIC>
3.8916328381020318

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
101.29909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sri-9662

$$$$


definition_checksum: 23189cc15e5014c4759df5b8f3a03fa2
format: sdf
definition:
  Mrv0541 02231216392D          

 10  9  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
  6  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>
DB03061

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=GFVRKPKAQHTAQK-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.543995813901436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
143.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-heptan-2-yl]formamide

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.7743003989999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
143.2267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.768481582814452

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19594707348034557

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
42.366499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-heptan-2-yl]formamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-N-(1-Methyl-Hexyl)-Formamide

$$$$


name: R64
definition_checksum: f1601b383fe51afc98ad2bcdc9516652
format: sdf
definition:
R64
  Mrv0541 02231216392D          

 30 33  0  0  0  0            999 V2000
   -2.2375    1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    2.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -1.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -2.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 19  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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
 16 17  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
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03062

> <SMILES>
CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

> <INCHI_KEY>
InChIKey=VZBQJKIOAOUYJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.88277128061611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.184840654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-({3-methyl-2-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-benzofuran-4-yl}oxy)propyl](pyridin-3-ylmethyl)amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5525814456666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
404.4617

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.98951163564128

> <JCHEM_POLAR_SURFACE_AREA>
82.18

> <JCHEM_REFRACTIVITY>
114.23069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-({3-methyl-2-[(1-methylimidazol-2-yl)carbonyl]-1-benzofuran-4-yl}oxy)propyl](pyridin-3-ylmethyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone

$$$$


definition_checksum: 21a967d25e951949dc81a81a4efd1d62
format: sdf
definition:
  Mrv0541 02231216392D          

 59 65  0  0  1  0            999 V2000
    3.4966   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400   -6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400   -7.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -6.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -9.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -4.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -5.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -4.8781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4979   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124   -5.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2124   -6.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -5.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -7.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0703   -7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -9.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1843   -9.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -9.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -9.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -8.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6413   -7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -4.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992   -5.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2529   -4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4244   -4.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3924   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5855   -6.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9724   -6.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  5 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  1  0  0  0
 36 44  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03063

> <SMILES>
COC1=CC(=CC(OC)=C1OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC[C@H]1CC[C@H]2OCO[C@H]2C1)C(=O)CCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36+,37+,38-,39+/m1/s1

> <INCHI_KEY>
InChIKey=PJQGNNQTZMYXOB-SCOKUSKESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
86.10313801311497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
805.357444867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H51N3O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.086672745333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MASS>
805.9112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.661636363672557

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.984084830551037

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27283605923639975

> <JCHEM_POLAR_SURFACE_AREA>
153.17000000000002

> <JCHEM_REFRACTIVITY>
219.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide

$$$$


name: DHP
definition_checksum: bd5bd2cf7f17fa219a6df13a6ca25e02
format: sdf
definition:
DHP
  Mrv0541 02231216402D          

 18 18  0  0  0  0            999 V2000
   -4.2441    0.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  2  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03064

> <SMILES>
CCCCCCCCCCC1=C(O)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)

> <INCHI_KEY>
InChIKey=LXIDJQZEXUQBGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.70853186257948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-decyl-4-hydroxy-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.242107868

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
253.3373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.227076924822855

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660704328829909

> <JCHEM_PKA_STRONGEST_BASIC>
-5.307317876302841

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
71.08489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-decyl-4-hydroxy-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline

$$$$


name: 7I2
definition_checksum: d554e2ebba9d6aa2e42293cfa4c31e25
format: sdf
definition:
7I2
  Mrv0541 02231216402D          

 15 16  0  0  0  0            999 V2000
   -0.6063   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.5609    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.9734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9162    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03065

> <SMILES>
NC(=N)N1C=C2C=CC=C(C2=N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)

> <INCHI_KEY>
InChIKey=GFYAZUABYOOPCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.832368724796645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
205.059974493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-2H-indazole-2-carboximidamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.7063661686666669

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
205.1735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.660598414949241

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
74.3043

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-nitroindazole-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Nitroindazole-2-Carboxamidine

$$$$


definition_checksum: 994f453e5840fecfdc4829e634e72ddc
format: sdf
definition:
  Mrv0541 02231216402D          

  6  5  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  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  1  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>
DB03066

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.053681838559434

> <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-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.839800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Lactic Acid

$$$$


definition_checksum: 149dc0c07203df790a231d55cb055f20
format: sdf
definition:
  Mrv0541 02231216402D          

 43 46  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   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
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   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
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   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
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  2  0  0  0  0
  9 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  2  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  CHG  4  20   1  21  -1  34   1  35  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03067

> <SMILES>
OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)

> <INCHI_KEY>
InChIKey=VFYAZSTYKPFSFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
55.78279383364703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
586.097207438

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H18N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2,4-bis[(3-nitrobenzene)amido]phenoxy}benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.852436805

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MASS>
586.4627

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.5250586392548025

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.835797422438851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.771279711202704

> <JCHEM_POLAR_SURFACE_AREA>
233.66999999999996

> <JCHEM_REFRACTIVITY>
152.52759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2,4-bis(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

$$$$


definition_checksum: 0a4836baae228f9494f66ee817c25888
format: sdf
definition:
  Mrv0541 02231216402D          

 16 17  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  5 10  1  1  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
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03068

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=RPQZTTQVRYEKCR-WCTZXXKLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.82856971084214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.074621504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-2.2063575896666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
228.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933691646913339

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553242543191487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802998328992762

> <JCHEM_POLAR_SURFACE_AREA>
102.59

> <JCHEM_REFRACTIVITY>
51.675099999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zebularine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zebularine

> <SYNONYMS>
1-beta-D-ribofuranosyl-2(1H)-pyrimidinone; 1-beta-D-ribofuranosylpyrimidin-2(1H)-one; Pyrimidin-2-one beta-D-ribofuranoside; pyrimidin-2-one beta-ribofuranoside; Pyrimidin-2-one ribonucleoside

$$$$


definition_checksum: 8f1e9f6ac19634ab2a463cbf15c86dba
format: sdf
definition:
  Mrv0541 02231216402D          

 34 36  0  0  1  0            999 V2000
   -1.5210    0.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6282   -2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6993   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2107   -4.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.4350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4117   -3.5212    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
 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  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 11 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03069

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10+,11-,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=NWSKPSPTJOAICE-FNZWCNKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
43.54675349467854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
535.060440105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N3O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-5.038379281436729

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
535.291

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.158343915923188

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7346744952356272

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5844088507879505

> <JCHEM_POLAR_SURFACE_AREA>
280.59

> <JCHEM_REFRACTIVITY>
102.47250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Diphospho-Beta-D-Xylose

$$$$


definition_checksum: 2b89c3f68c41b4525484f70839695d15
format: sdf
definition:
  Mrv0541 02231216402D          

 43 47  0  0  1  0            999 V2000
  -12.7805    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0660    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0660    0.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3515    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2653    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4583    2.3354    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5978    1.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03070

> <SMILES>
NC(=O)C1=C[Se]C(=N1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12+,13+,14+,19+/m0/s1

> <INCHI_KEY>
InChIKey=SKNBJMQZTZPCPF-FXXOXGJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
56.71303629816239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
717.009993395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N7O14P2Se

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-7.229189397726419

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
716.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6710292427174074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.857438213121081

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693663625594

> <JCHEM_POLAR_SURFACE_AREA>
327.27

> <JCHEM_REFRACTIVITY>
145.05220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenazole-4-Carboxyamide-Adenine Dinucleotide

$$$$


definition_checksum: 6b25be8951cd565c74074514ac5e2035
format: sdf
definition:
  Mrv0541 02231216402D          

 14 14  0  0  1  0            999 V2000
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03071

> <SMILES>
C[C@H](N)C1=NC(C)=C(O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=GYCBVEGTLQBIBF-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.905538276964094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
199.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.024614525620089

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
199.2071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.844478733158022

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143442249841619

> <JCHEM_PKA_STRONGEST_BASIC>
8.086407401400947

> <JCHEM_POLAR_SURFACE_AREA>
101.37

> <JCHEM_REFRACTIVITY>
48.11410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylidene-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylidene-5-One

$$$$


name: FRM
definition_checksum: 2a9b5451b5564809d496a6473b8dbe48
format: sdf
definition:
FRM
  Mrv0541 02231216402D          

 28 31  0  0  0  0            999 V2000
   -3.1300    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -5.2795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03072

> <SMILES>
CC1=CC=CC2=C1N=C(CCCN1CCC(=CC1)C1=CC=C(F)C=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)

> <INCHI_KEY>
InChIKey=LOFDUAJQRUYHBR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.188954656872355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.19034061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24FN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.7459207461902264

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
377.4546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95008372816002

> <JCHEM_PKA_STRONGEST_BASIC>
8.783581715032545

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
113.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl}-8-methyl-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone

$$$$


definition_checksum: 7b171ea62c247b8dc4b8bd48e797e2b5
format: sdf
definition:
  Mrv0541 02231216402D          

 11 11  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    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 N   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  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03073

> <SMILES>
COC1=CC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)

> <INCHI_KEY>
InChIKey=VKPLPDIMEREJJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.332644946789628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
151.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxybenzamide

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.6662148446666669

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
151.1626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15607022878168

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3440200224862102

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
41.5996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methoxybenzamide

$$$$


definition_checksum: c0163f528a8c0125fcde5489f201343a
format: sdf
definition:
  Mrv0541 02231216402D          

 13 14  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    3.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  4  0  0  0  0
  4 10  4  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
  2 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03074

> <SMILES>
NC1=Nc2ncc(C#N)c2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3,9,10,11,12,13)

> <INCHI_KEY>
InChIKey=KKKICLMOPRHGFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.48325174784675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
174.041584775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.9812995919999998

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
174.1396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.491463889377771

> <JCHEM_PKA_STRONGEST_BASIC>
-1.318670070726184

> <JCHEM_POLAR_SURFACE_AREA>
108.44999999999999

> <JCHEM_REFRACTIVITY>
44.5147

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-deaza-7-cyano-guanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Deaza-7-Cyano-Guanine

$$$$


definition_checksum: 0ad22c34e35d94344a47505d6863f83b
format: sdf
definition:
  Mrv0541 02231216402D          

 13 12  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 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7145    0.0000 O   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03075

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

> <INCHI_IDENTIFIER>
InChI=1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)

> <INCHI_KEY>
InChIKey=PELPUMGXMYVGSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
15.085445465674518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
256.925540331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H6NO9P3

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.5928613846666666

> <JCHEM_MASS>
256.9702

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.5081580862956447

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6830736026909392

> <JCHEM_PKA_STRONGEST_BASIC>
-8.614492421217214

> <JCHEM_POLAR_SURFACE_AREA>
173.62

> <JCHEM_REFRACTIVITY>
38.347500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Diphosphono)Aminophosphonic Acid

$$$$


definition_checksum: 8453519dc85a4fd0bd318537ff31537c
format: sdf
definition:
  Mrv0541 02231216402D          

 45 49  0  0  1  0            999 V2000
    0.9565    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -4.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -4.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4882   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -3.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -5.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8311   -5.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -5.8983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8704   -6.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -5.8983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3295   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -7.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -8.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -9.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -9.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -8.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -8.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -3.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -4.4489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -4.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -3.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.0285    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 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  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
  9 45  2  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03076

> <SMILES>
CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31+,32+,33+/m0/s1

> <INCHI_KEY>
InChIKey=CGBDAHCDSVOMCF-LDLFXXLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.21443780679604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
631.235221243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H37N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.4021014666666654

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
631.738

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.368839143310538

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12160544780107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7226861643599708

> <JCHEM_POLAR_SURFACE_AREA>
128.64000000000001

> <JCHEM_REFRACTIVITY>
170.0295

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AHA047

$$$$


name: LNQ
definition_checksum: 0fb9245f6193fc2a9fe0f6c8d092a30e
format: sdf
definition:
LNQ
  Mrv0541 02231216402D          

 21 21  0  0  0  0            999 V2000
   -5.6087    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    0.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    0.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03077

> <SMILES>
CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

> <INCHI_KEY>
InChIKey=ZUVPNXOKAPTNLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48122442197811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.168521888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H24N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.279456653999999

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
300.3508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0183638878610632

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
80.15329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione

$$$$


name: PSN
definition_checksum: 718a4e62eed7152a1ef67b85c82c839c
format: sdf
definition:
PSN
  Mrv0541 02231216402D          

 20 21  0  0  0  0            999 V2000
   -2.2326   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    0.3179    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6253   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    1.9679    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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 20  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  6  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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03078

> <SMILES>
O[P@@](=O)(OCC1=CC=CC=C1)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)

> <INCHI_KEY>
InChIKey=PWDTUFYQEUEVQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55398812496407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.050060038

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(benzyloxy)(2-formylphenoxy)phosphinic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.8307515333333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
292.2238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.32588613566789

> <JCHEM_PKA_STRONGEST_BASIC>
-7.300563290583735

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
74.59070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyloxy(2-formylphenoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PASBN

$$$$


definition_checksum: ca1d736babbd1c13caa98f2d0cae71d5
format: sdf
definition:
  Mrv0541 02231216402D          

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

> <DATABASE_ID>
DB03079

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=YPYFPLLZCVEYCS-NNYUYHANSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.423848654850293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
330.061687356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N2O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.4547708809611164

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
330.2305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.303787131583154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246736421171178

> <JCHEM_PKA_STRONGEST_BASIC>
5.312828334858844

> <JCHEM_POLAR_SURFACE_AREA>
134.27000000000004

> <JCHEM_REFRACTIVITY>
72.4377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Ribazole-5'-Phosphate Derivative

$$$$


definition_checksum: 318c5405259f873a119eac62e214ff74
format: sdf
definition:
  Mrv0541 02231216402D          

 44 45  0  0  1  0            999 V2000
   -4.3597    8.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    7.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    7.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5637    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    5.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3390    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    4.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278    1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7032    4.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165    4.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6412    4.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0338    5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583    5.6298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4309    5.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5667    6.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394    7.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299    7.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2458    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8826    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237    6.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    7.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0397    8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    7.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9448    8.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  1  0  0  0
 19 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03080

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1

> <INCHI_KEY>
InChIKey=KUFRQPKVAWMTJO-QSTRRNJOSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
66.01366330716125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
616.347214532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H48N4O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.8524112903333325

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
616.7455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.92131137982518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775153710756392

> <JCHEM_PKA_STRONGEST_BASIC>
7.312816734670348

> <JCHEM_POLAR_SURFACE_AREA>
169.51999999999998

> <JCHEM_REFRACTIVITY>
172.3793

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17-Dmag

$$$$


definition_checksum: d2ccce9479794ef7e4d1f38e776fa628
format: sdf
definition:
  Mrv0541 02231216402D          

 42 44  0  0  1  0            999 V2000
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    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
   -0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 N   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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   -3.7125    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   -3.3000    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 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
 18 20  2  0  0  0  0
 16 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03081

> <SMILES>
COC1=CC(C)=C(C(C)=C1C)S(=O)(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m1/s1

> <INCHI_KEY>
InChIKey=ZOXOKTJHZSUHRJ-PKTZIBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
62.429124142466016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
601.257019317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39N5O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-[(4-methoxy-2,3,6-trimethylbenzene)sulfonamido]propanoic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.476350260652523

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
601.714

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.752586022567227

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7166347637000015

> <JCHEM_PKA_STRONGEST_BASIC>
11.468469793558178

> <JCHEM_POLAR_SURFACE_AREA>
191.98000000000002

> <JCHEM_REFRACTIVITY>
168.65979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Crc200 (Chiron-Behring)

$$$$


definition_checksum: b57a7a813c71e05c8ed340951f1a8dcc
format: sdf
definition:
  Mrv0541 02231216402D          

 31 34  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    3.5724    2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03082

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

> <INCHI_KEY>
InChIKey=CSWQJKHBMACTGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05416853790264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
411.180758329

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7947972848671774

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
411.4591

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.901319876489406

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.785652041234595

> <JCHEM_PKA_STRONGEST_BASIC>
11.116222603777105

> <JCHEM_POLAR_SURFACE_AREA>
142.79999999999998

> <JCHEM_REFRACTIVITY>
133.28409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide

$$$$


name: 5288600
definition_checksum: 189dd345ada06eeb6bcd5223e8f7c226
format: sdf
definition:
5288600
  Mrv0541 02231216402D          

 23 25  0  0  0  0            999 V2000
    2.9054   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    2.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.7030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03083

> <SMILES>
COC1=CC(OC)=C(\C=C2\C(=O)NC3=CC=CC=C23)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+

> <INCHI_KEY>
InChIKey=JBJYTZXCZDNOJW-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.553850235495275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.7922163400000004

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
311.3319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.305934710298226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.047392858741222

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
89.1209

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IC261

$$$$


definition_checksum: 232de04c180ec3411bf1ea083d980b7f
format: sdf
definition:
  Mrv0541 02231216412D          

 33 37  0  0  0  0            999 V2000
   -4.0530   -1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -1.4808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -3.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -3.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4862   -4.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
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  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  2  0  0  0  0
 17 26  1  0  0  0  0
  5 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03084

> <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
InChIKey=XCTKFTOEAKJMII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.370618411370785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
484.190900404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H30Cl2N6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.455332941666668

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
485.452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.068567017271459

> <JCHEM_PKA_STRONGEST_BASIC>
8.890596139615043

> <JCHEM_POLAR_SURFACE_AREA>
58.870000000000005

> <JCHEM_REFRACTIVITY>
136.37989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

$$$$


definition_checksum: b6da2d4fbc78658154accaa8adb9ddaf
format: sdf
definition:
  Mrv0541 02231216412D          

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

> <DATABASE_ID>
DB03085

> <SMILES>
OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.195837007972225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.016043994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.0405937603333335

> <ALOGPS_LOGS>
0.90

> <JCHEM_MASS>
76.0514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.780077957574235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.526322592592504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6133096708862027

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
14.345899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyacetic Acid

$$$$


name: AO2
definition_checksum: c3878dc0d95076af663f1decffe17f6f
format: sdf
definition:
AO2
  Mrv0541 02231216412D          

 24 25  0  0  0  0            999 V2000
   -3.2138   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0704    0.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3560   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -0.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 23  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  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
 16 21  2  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
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03086

> <SMILES>
[H][C@@](N)(CC1CCCCC1)[C@]([H])(O)C(=O)NNC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=IQMLIGOOOFEBAH-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7464542691497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
305.210327123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.723725845666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
305.4152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.227882950514275

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44657507893848

> <JCHEM_PKA_STRONGEST_BASIC>
8.767497784359675

> <JCHEM_POLAR_SURFACE_AREA>
87.38

> <JCHEM_REFRACTIVITY>
88.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide

$$$$


definition_checksum: 4d6ba02d7e5f75b40dee6d88783b673b
format: sdf
definition:
  Mrv0541 02231216412D          

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

> <DATABASE_ID>
DB03087

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=MHJSWOZJMPIGJQ-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.764185084477276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
141.061220047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-butan-2-yl]-1,3-thiazole

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.443194117333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
141.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3412978602391545

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.5095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(sec-butyl)thiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Sec-Butyl)Thiazole

$$$$


definition_checksum: 066f97d6e5460c9d9a114373a2ea5a3f
format: sdf
definition:
  Mrv0541 02231216412D          

  9  9  0  0  1  0            999 V2000
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03088

> <SMILES>
OC(=O)[C@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=ODHCTXKNWHHXJC-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.41580763523854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.8896697023333333

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
129.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.760445138872768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6133555504913617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7569547770416478

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
28.0878

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyroglutamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyroglutamic Acid

$$$$


definition_checksum: aa29f5a42722fb88ed63bf118203bd3c
format: sdf
definition:
  Mrv0541 02231216412D          

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

> <DATABASE_ID>
DB03089

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1

> <INCHI_KEY>
InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.916022707085762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.029682685

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H6NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-carboxypropanoate

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.39

> <JCHEM_MASS>
132.0947

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010494

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
103.44999999999999

> <JCHEM_REFRACTIVITY>
37.369800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-iso-aspartate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Iso-Aspartate

$$$$


definition_checksum: bcabb0741c0f40b8f403f23e46834e12
format: sdf
definition:
  Mrv0541 02231216412D          

 13 13  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 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
  4  3  1  6  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
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03090

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-/m1/s1

> <INCHI_KEY>
InChIKey=VZZLSNMWFMAXGJ-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.26176005704291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(ethylamino)-3-phenylpropanal

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.7083871489999995

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
177.2429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.963570108526685

> <JCHEM_PKA_STRONGEST_BASIC>
8.324824565104885

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
53.71410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(ethylamino)-3-phenylpropanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylaminobenzylmethylcarbonyl Group

$$$$


definition_checksum: 6e9d8bc1b50f59debfdb744f5012a51f
format: sdf
definition:
  Mrv0541 02231216412D          

 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 N   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>
DB03091

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=AEFLONBTGZFSGQ-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.84998680317688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-4.003574903751504

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
146.1445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.941973935379139

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059254389106295

> <JCHEM_PKA_STRONGEST_BASIC>
8.456847594808742

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amido-4-Carbamoyl-Butyric Acid

$$$$


definition_checksum: 134e4e5f0234115c733bd6dba42cae13
format: sdf
definition:
  Mrv0541 02231216412D          

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

> <DATABASE_ID>
DB03092

> <SMILES>
OCC1=C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=PJPGMULJEYSZBS-VWDOSNQTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.549840247664108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
176.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.031533979666666

> <ALOGPS_LOGS>
0.37

> <JCHEM_MASS>
176.1672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.561065445610485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65288388269181

> <JCHEM_PKA_STRONGEST_BASIC>
-2.767890937043422

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
40.2253

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxymethyl-Chonduritol

$$$$


name: PU2
definition_checksum: f8c54aee4ac059ef68deb477c15f34ad
format: sdf
definition:
PU2
  Mrv0541 02231216412D          

 22 24  0  0  0  0            999 V2000
    0.5824    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    0.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    0.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -1.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -2.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -1.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    0.1716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03093

> <SMILES>
COC1=CC(CC2=NC3=NC(F)=NC(N)=C3N2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)

> <INCHI_KEY>
InChIKey=MWHAHELTVGJGFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.131925557367172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
303.113152922

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14FN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.6895528859999998

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
303.2917

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.300348855653665

> <JCHEM_PKA_STRONGEST_BASIC>
1.9321042397015828

> <JCHEM_POLAR_SURFACE_AREA>
98.94

> <JCHEM_REFRACTIVITY>
81.1721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03093

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 885e8c0c06a46b5fa66ee7dd787a9986
format: sdf
definition:
  Mrv0541 02231216412D          

 15 15  0  0  1  0            999 V2000
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03094

> <SMILES>
C[C@@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5+,7+/m1/s1

> <INCHI_KEY>
InChIKey=MOTCYKZNVUEYFO-ZDLURKLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.448925788979572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
216.122240398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,4S)-2-[(1R)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-5.059089763069623

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
216.2376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6800601109233666

> <JCHEM_PKA_STRONGEST_BASIC>
8.761268722128694

> <JCHEM_POLAR_SURFACE_AREA>
121.67999999999998

> <JCHEM_REFRACTIVITY>
51.310500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S)-2-[(1R)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On

$$$$


definition_checksum: 382d244617f0213bcbb8eb9bcf74b274
format: sdf
definition:
  Mrv0541 02231216412D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03095

> <SMILES>
C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1

> <INCHI_KEY>
InChIKey=QEMXHQIAXOOASZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.747788784530313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
74.096974389

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylazanium

> <ALOGPS_LOGP>
-4.07

> <JCHEM_LOGP>
-3.9721671508050793

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
74.1448

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.9017

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethylammonium ion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetramethylammonium Ion

$$$$


definition_checksum: 98b3c266615aa7022089201c8ff1e4ac
format: sdf
definition:
  Mrv0541 02231216412D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  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
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03096

> <SMILES>
NCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2

> <INCHI_KEY>
InChIKey=RWIVICVCHVMHMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.862402490844705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(morpholin-4-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.8253147946666672

> <ALOGPS_LOGS>
0.88

> <JCHEM_MASS>
130.1882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.37456504066845

> <JCHEM_POLAR_SURFACE_AREA>
38.489999999999995

> <JCHEM_REFRACTIVITY>
37.0124

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-aminoethylmorpholine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Aminoethylmorpholine

$$$$


definition_checksum: 7f6ff4a7e4c526d976b294458e3241db
format: sdf
definition:
  Mrv0541 02231216412D          

 22 23  0  0  0  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03097

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC2=CON=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)

> <INCHI_KEY>
InChIKey=PXWFNGNWQUPGPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.887540017435388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
331.056936329

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N3O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-3.022150431514631

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
331.2185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.576242522124133

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7470238590515939

> <JCHEM_PKA_STRONGEST_BASIC>
5.743284834635852

> <JCHEM_POLAR_SURFACE_AREA>
158.17

> <JCHEM_REFRACTIVITY>
76.70510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole

$$$$


definition_checksum: f4696b2129ab5a885497b968e4610e29
format: sdf
definition:
  Mrv0541 02231216412D          

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

> <DATABASE_ID>
DB03098

> <SMILES>
C[Se]CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2Se/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

> <INCHI_KEY>
InChIKey=UOULLTHLSZQUIN-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.993778146999869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.945476232

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C3H5O2Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylselanyl)acetate

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.14739999999999998

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
152.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.107323234453433

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
41.2824

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylselanyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[Methylseleno]Acetate

$$$$


definition_checksum: c531bf3d9efcb27765cc5e4062f013ec
format: sdf
definition:
  Mrv0541 02231216412D          

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

> <DATABASE_ID>
DB03099

> <SMILES>
NC1=C(NC(=O)NC1=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)

> <INCHI_KEY>
InChIKey=CLOSWQFGCBFNCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.012521885008718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
172.023254636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.5955020943333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
172.099

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.15170954352845

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0706133225643635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287596594000012

> <JCHEM_POLAR_SURFACE_AREA>
130.04

> <JCHEM_REFRACTIVITY>
34.58410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino 6-nitro uracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amino 6-Nitro Uracil

$$$$


definition_checksum: 466bf04ba7205bb1634a7005083e4e0d
format: sdf
definition:
  Mrv0541 02231216412D          

 12 13  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   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 C   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
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03100

> <SMILES>
[O-][N+](=O)c1ccc2cnnc2c1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.115177722826605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.030351387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-nitroindazole

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.7622404063333337

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
162.1256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9931093039328992

> <JCHEM_POLAR_SURFACE_AREA>
71.6

> <JCHEM_REFRACTIVITY>
42.824299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-nitroindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Nitroindazole

$$$$


name: 439236
definition_checksum: 04ad0de2dc6c171c458fe1a4bb49910d
format: sdf
definition:
439236
  Mrv0541 02231216412D          

 14 14  0  0  1  0            999 V2000
    2.6150    1.0082    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8261   -0.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9060   -0.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5712   -0.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6907    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13  3  1  1  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03101

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.165952447471312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.01915384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
230.1098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218897432342067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553760127282273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811597090040385

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.833800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribose-1-Phosphate

$$$$


name: OPA
definition_checksum: 5b49cf8fb9f783335e5c064fa32a8ec2
format: sdf
definition:
OPA
  Mrv0541 02231216412D          

 18 19  0  0  0  0            999 V2000
    2.2933   -0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.8445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03102

> <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(COCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=SNNOZMNTPOIDSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.552674490439962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
271.015057715

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO6S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
1.4726758236666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
271.247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7415190054935916

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.836579020942687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158224999641583

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
60.898600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

$$$$


definition_checksum: 4fc03968c4f9b136376c6eb99413b912
format: sdf
definition:
  Mrv0541 02231216412D          

 25 26  0  0  1  0            999 V2000
   -6.5742    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    3.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5509    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    4.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1308    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    3.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.9832    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1018    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.9832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    3.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    2.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    3.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03103

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=UJLXYODCHAELLY-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32205469897123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
402.022932388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.6644180996666658

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
402.1884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1904052249935324

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717480097137095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403442590936775

> <JCHEM_POLAR_SURFACE_AREA>
192.16

> <JCHEM_REFRACTIVITY>
77.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'- Diphosphate

$$$$


definition_checksum: cb41d8beac875ea3db8deaac1c6b547f
format: sdf
definition:
  Mrv0541 02231216412D          

 42 45  0  0  1  0            999 V2000
   -3.1308   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -6.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -6.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -7.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -6.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    4.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.5674    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  2  0  0  0  0
  7 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 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
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 27 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03104

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m1/s1

> <INCHI_KEY>
InChIKey=NKMPOVPTYDXGEC-HMIUAYQISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.77236816476361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
567.236935803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1Z)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.118492081333332

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MASS>
567.6316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.460695062989902

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7129237554765933

> <JCHEM_PKA_STRONGEST_BASIC>
0.7037239263171391

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
160.07539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1Z)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU82129

$$$$


definition_checksum: b2d5b50057658f7026b920aeb27e8683
format: sdf
definition:
  Mrv0541 02231216412D          

  9  8  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
    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
  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>
DB03105

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=CZWARROQQFCFJB-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48352561153786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
133.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.3102086998554663

> <ALOGPS_LOGS>
0.30

> <JCHEM_MASS>
133.1457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.972779968871116

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.355263439981361

> <JCHEM_PKA_STRONGEST_BASIC>
9.224033884543951

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
31.551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy norvaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxy Norvaline

$$$$


definition_checksum: cd00edfdf69bab27ef0a54e88ed0f71a
format: sdf
definition:
  Mrv0541 02231216412D          

 12 12  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  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  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  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
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03106

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
InChIKey=CDAISMWEOUEBRE-CDRYSYESSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.13463934638486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.782009652

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908097249605351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759838065448

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.77499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myo-inositol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myo-Inositol

$$$$


definition_checksum: 67d550b150347c14b7818674a974a4d8
format: sdf
definition:
  Mrv0541 02231216422D          

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

> <DATABASE_ID>
DB03107

> <SMILES>
NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHI_KEY>
InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.617827871828379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Alanine

$$$$


definition_checksum: 235ab9acf6db19d0b25f2c228ce413a7
format: sdf
definition:
  Mrv0541 02231216422D          

 13 12  0  0  1  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  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 O   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
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  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
  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  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03108

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=ZCZXOHUILRHRQJ-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.149350129394406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
216.003503776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.2726404579999997

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
216.0832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.469281509972466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4662169826577083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6151014494314717

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
37.218900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phospho-D-erythronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Phospho-D-Erythronate

$$$$


definition_checksum: 1cbcedabb6b8c1718e818a60c675d625
format: sdf
definition:
  Mrv0541 02231216422D          

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

> <DATABASE_ID>
DB03109

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

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

> <INCHI_KEY>
InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.03656445486596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
221.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
221.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816701025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800581

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7815744979932194

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-D-allosamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-D-Allosamine

$$$$


definition_checksum: 4141802ec426b38b73fbe385197d8ccd
format: sdf
definition:
  Mrv0541 02231216422D          

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

> <DATABASE_ID>
DB03110

> <SMILES>
OC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
InChIKey=ISPYQTSUDJAMAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926234913461851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.002892489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chlorophenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
128.556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.967587621167141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726155654146216

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorophenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Chlorophenol

$$$$


definition_checksum: 8c6cb550a05207e53bb6820d3e5ad015
format: sdf
definition:
  Mrv0541 02231216422D          

 16 16  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03111

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=YMJBYRVFGYXULK-GKFJPSPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31494181384635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
259.045702941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14NO8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-4.175617677240273

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
259.151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.242011904159366

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.178810463362137

> <JCHEM_PKA_STRONGEST_BASIC>
8.692592555712746

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
48.4538

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucosamine 1-Phosphate

$$$$


name: SHM
definition_checksum: 3b7cb2542c9f94e869d97da49edb83b9
format: sdf
definition:
SHM
  Mrv0541 02231216422D          

 20 21  0  0  0  0            999 V2000
   -2.2016   -0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0621    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9821   -1.0561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    1.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03112

> <SMILES>
[H][C@]12CS[C@@]([H])(CCCCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=CUIOUBJXOZHWNJ-NRPADANISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83419918698552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
258.103813142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]hexanoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7639923129999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
258.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.613862411153928

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.57958068287074

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636396313391912

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
64.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid

$$$$


definition_checksum: 7f7e457da199e7156a907c3dbde4abdc
format: sdf
definition:
  Mrv0541 02231216422D          

 11 10  0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03113

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=BNOCDEBUFVJMQI-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.562114209089444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
187.988602641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6FO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-fluoro-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-0.7512137420000001

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
188.0483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6021367470750185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4961183920927268

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
29.5643

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-fluoro-2-(phosphonooxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Fluoro-2-(Phosphonooxy)Propanoic Acid

$$$$


name: 219
definition_checksum: c0d52cccc9970eb20d68c5dec0939d2f
format: sdf
definition:
219
  Mrv0541 02231216422D          

 20 21  0  0  0  0            999 V2000
   -2.3169   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    0.3600    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5410   -0.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 13  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  6  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03114

> <SMILES>
O[P@@](=O)(OCC1CCCCC1)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)

> <INCHI_KEY>
InChIKey=YBEVTZVQKMYQPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.552574250731755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.09701023

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(cyclohexylmethoxy)(2-formylphenoxy)phosphinic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
3.220561684333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
298.2714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3681757907105014

> <JCHEM_PKA_STRONGEST_BASIC>
-7.300561487310526

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
75.7231

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexylmethoxy(2-formylphenoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PAS219

$$$$


definition_checksum: 839076f5bf807ed3d06c40d4969d6543
format: sdf
definition:
  Mrv0541 02231216422D          

 27 28  0  0  1  0            999 V2000
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 F   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
    7.8592   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  8  9  2  0  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03115

> <SMILES>
OC[C@@H](O)CONC(=O)C1=CC(Br)=C(F)C(F)=C1NC1=CC=C(I)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=XXSSGBYXSKOLAM-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5528717252501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
559.905547596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13BrF3IN2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.743956839666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
561.089

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.327916097375216

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.60595937792055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9698575385597836

> <JCHEM_POLAR_SURFACE_AREA>
90.82

> <JCHEM_REFRACTIVITY>
103.75880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide

$$$$


definition_checksum: b2c37800368cdf1a90b548bbcd604daf
format: sdf
definition:
  Mrv0541 02231216422D          

 26 26  0  0  1  0            999 V2000
   -0.6747   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -1.2978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8414   -1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -2.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8310   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -4.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5811   -4.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -5.4386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -6.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -5.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -5.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -3.2614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0082   -3.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -3.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.9280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    0.0824    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  6  0  0  0
  4  3  1  1  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  6  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
  8 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03116

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=QUQKBSPZUVNKIF-CLIVKXMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22866848515274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
422.001528244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S)-5-[(1R)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.5778791083333334

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
422.1732

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.4324726765546298

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7216173740401093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63013585363289

> <JCHEM_POLAR_SURFACE_AREA>
237.57999999999996

> <JCHEM_REFRACTIVITY>
77.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S)-5-[(1R)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate

$$$$


definition_checksum: 7b330553ba4cd4c8a031028a6b2b2d20
format: sdf
definition:
  Mrv0541 02231216422D          

 54 56  0  0  1  0            999 V2000
   10.4005    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    1.2707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7585    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215    1.1883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    0.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6732   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.0648    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6456    0.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.9824    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2486    0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.5294    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
   -3.8176    0.4470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8564   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -0.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1052    0.0947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9293    0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8072    1.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269    2.1208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    1.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    2.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    2.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -2.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -3.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -4.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1851    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326    0.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 33 42  1  1  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
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03117

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17+,18-,19+,23+/m0/s1

> <INCHI_KEY>
InChIKey=YLEVKEKTOJAHCY-KDBHINKISA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
76.47596950790313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
853.151987801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H42N7O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-6.275980220164569

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
853.623

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8321805443956105

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251164263706579

> <JCHEM_PKA_STRONGEST_BASIC>
5.031355709467992

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
182.79890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03117

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Carboxypropyl-Coenzyme A

$$$$


name: 100
definition_checksum: 25bea7cd8ce99d0e8e7e44ae6edd889f
format: sdf
definition:
100
  Mrv0541 02231216422D          

 20 22  0  0  0  0            999 V2000
    0.1400   -2.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -2.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    2.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    0.6651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03118

> <SMILES>
O\C(=C\C(=O)C1=CNC2=CC=C(Cl)C=C12)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4+

> <INCHI_KEY>
InChIKey=LKVXXMOMTRBUQI-NYYWCZLTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.130060694632327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
289.036652232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.884003626666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
289.677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.962526013665871

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.680834183321748

> <JCHEM_PKA_STRONGEST_BASIC>
-2.20185153866423

> <JCHEM_POLAR_SURFACE_AREA>
107.54999999999998

> <JCHEM_REFRACTIVITY>
76.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone

$$$$


definition_checksum: 90fa47de29af38082099accb3609375d
format: sdf
definition:
  Mrv0541 02231216422D          

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

> <DATABASE_ID>
DB03119

> <SMILES>
CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.266676947682708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.686569227666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
72.1488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.8072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentane

$$$$


definition_checksum: b7aef4bea651b661cb471043fe3a0abd
format: sdf
definition:
  Mrv0541 02231216422D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03120

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.55243214066258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
172.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
1.6675739219999997

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
172.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1372879562372242

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.7217

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Toluene Sulfonate

$$$$


name: I3N
definition_checksum: 003c2dc08fa4f8284f9fda4b462f5fd0
format: sdf
definition:
I3N
  Mrv0541 02231216422D          

 23 25  0  0  0  0            999 V2000
    2.8699   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.4648    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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03121

> <SMILES>
COC1=CC2=C(C=C1)N(CC1=CC=CC=C1)C(C)=C2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=ZEKCBTQHDTUHRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54354374202375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.699795338666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
309.3591

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.451608597007209

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83065339760437

> <JCHEM_POLAR_SURFACE_AREA>
51.46

> <JCHEM_REFRACTIVITY>
89.57430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid

$$$$


name: 161
definition_checksum: 46cd96e8c728097f3302b0bb839dd43f
format: sdf
definition:
161
  Mrv0541 02231216422D          

 33 34  0  0  0  0            999 V2000
   -2.1586    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5876    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.4029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -3.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -3.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -1.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.7766    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
  4  9  1  6  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  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  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03124

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=LBAHOXPDTNUYCX-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.727181164440836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
464.088950938

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O9S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.340320878333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
464.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8909574970870153

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4209361056941723

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9558358155180596

> <JCHEM_POLAR_SURFACE_AREA>
187.16999999999996

> <JCHEM_REFRACTIVITY>
111.10239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid

$$$$


name: TRR
definition_checksum: d285d4fc6fc2504fa6d3c81e7481ba0d
format: sdf
definition:
TRR
  Mrv0541 02231216422D          

 21 22  0  0  0  0            999 V2000
    2.0947    0.7105    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8092    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    0.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03125

> <SMILES>
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1

> <INCHI_KEY>
InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.106684974619032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
291.145715494

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H19N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
291.3257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33440529178666

> <JCHEM_PKA_STRONGEST_BASIC>
7.156319189418069

> <JCHEM_POLAR_SURFACE_AREA>
106.76

> <JCHEM_REFRACTIVITY>
81.6702

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

$$$$


definition_checksum: 45adf26c8fba32d6f866859a546eac2e
format: sdf
definition:
  Mrv0541 02231216422D          

 36 39  0  0  1  0            999 V2000
   -8.2795   -2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4948   -2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3233   -1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9364   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7649   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -0.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5215   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    0.5489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3020    0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4849   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0320    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    2.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    0.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6726    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589    2.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    3.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 14 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03126

> <SMILES>
CNC1=CC=CC=C1C(=O)O[C@@H]1C[C@@H](O[C@H]1CO[P@](O)(=O)OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14-/m1/s1

> <INCHI_KEY>
InChIKey=QPKUEBLEGWBRHC-HZSPNIEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29007015575975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
544.087263978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N6O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.8574463078737353

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
544.349

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.746467046304634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2527439478964477

> <JCHEM_PKA_STRONGEST_BASIC>
5.007104216718323

> <JCHEM_POLAR_SURFACE_AREA>
230.47

> <JCHEM_REFRACTIVITY>
123.44649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mant-Adp

$$$$


definition_checksum: ec94ce521b071f4af1ce4844465b6fd8
format: sdf
definition:
  Mrv0541 02231216422D          

  9  9  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
    1.4289    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03127

> <SMILES>
NC(=[NH2+])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1

> <INCHI_KEY>
InChIKey=PXXJHWLDUBFPOL-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.245854938911922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
121.076573298

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H9N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino(phenyl)methylidene]azanium

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
0.8937142903333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
121.1598

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.527908478094258

> <JCHEM_POLAR_SURFACE_AREA>
51.61

> <JCHEM_REFRACTIVITY>
48.5305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzamidine

$$$$


definition_checksum: c3c3963501092ea1c3351299435f3f3e
format: sdf
definition:
  Mrv0541 02231216422D          

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

> <DATABASE_ID>
DB03128

> <SMILES>
CC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.691995989124152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
146.118103761

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H16NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(acetyloxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.221143752471746

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
146.2074

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0082411552327235

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.3455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcholine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylcholine

$$$$


name: SBP
definition_checksum: 5ccd2c0ccdda94af65c370472725494b
format: sdf
definition:
SBP
  Mrv0541 02231216432D          

 13 13  0  0  0  0            999 V2000
   -1.9781    0.2483    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.6608    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.5767    0.0000 N   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
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
M  CHG  1  12   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03129

> <SMILES>
NC(=[NH2+])NCCCOB1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1

> <INCHI_KEY>
InChIKey=QHANCKHXGBJANE-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56757005064917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
188.120646827

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H15BN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
0.9905000000000005

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
188.013

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.167424307829858

> <JCHEM_POLAR_SURFACE_AREA>
91.33

> <JCHEM_REFRACTIVITY>
53.5015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine

$$$$


definition_checksum: 211ea023836cd4747c2335d3a8e92b2b
format: sdf
definition:
  Mrv0541 02231216432D          

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

> <DATABASE_ID>
DB03130

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS[C@H](O)OCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+,18+/m0/s1

> <INCHI_KEY>
InChIKey=QYFGPQQSJQOGEO-VEVIJQCQSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5489435438095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
488.121313698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24N4O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.6980318539974735

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
488.469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4571123608569683

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.76348543728567

> <JCHEM_PKA_STRONGEST_BASIC>
9.310731396902533

> <JCHEM_POLAR_SURFACE_AREA>
234.09999999999997

> <JCHEM_REFRACTIVITY>
113.39399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-P-Nitrobenzyloxycarbonylglutathione

$$$$


name: BTS
definition_checksum: b65511f81cf3928b7d19558e5d32e3b3
format: sdf
definition:
BTS
  Mrv0541 02231216432D          

 17 18  0  0  0  0            999 V2000
   -2.9352   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    0.6758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.6758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.3903    0.0000 O   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
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  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
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03132

> <SMILES>
OS(=O)(=O)CCCSC1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)

> <INCHI_KEY>
InChIKey=XBNHRNFODJOFRU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.809887966605054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.990105293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO3S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.2991651181401332

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
289.394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2753092941271538

> <JCHEM_PKA_STRONGEST_BASIC>
1.1075680672091517

> <JCHEM_POLAR_SURFACE_AREA>
67.26

> <JCHEM_REFRACTIVITY>
68.96179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

$$$$


definition_checksum: 7346aa8316188b9fafb5e95e36fc5a74
format: sdf
definition:
  Mrv0541 02231216432D          

 21 23  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   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 C   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
    1.9233    1.1104    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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  5  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 11  7  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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03133

> <SMILES>
Cc1ccc2nc(nc2c1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.47032034210837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
293.113746664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzodiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.2517384479999999

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
293.2952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.333118418185588

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45054013935733

> <JCHEM_PKA_STRONGEST_BASIC>
1.2885580979540139

> <JCHEM_POLAR_SURFACE_AREA>
115.93000000000002

> <JCHEM_REFRACTIVITY>
71.8308

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzodiazol-2-yl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole

$$$$


definition_checksum: bd4010a97dba9a966ec0e23d59453f0c
format: sdf
definition:
  Mrv0541 02231216432D          

 12 11  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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>
DB03134

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=JUQLUIFNNFIIKC-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.631894700845155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
175.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminoheptanedioic acid

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-2.3613308082496256

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
175.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.518793491688198

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1272745445775794

> <JCHEM_PKA_STRONGEST_BASIC>
9.526567332800782

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
40.4897

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopimelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminopimelic Acid

$$$$


definition_checksum: 70d6cfe3b715c01ee6c6aed3e0476e9e
format: sdf
definition:
  Mrv0541 02231216432D          

 10  9  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03135

> <SMILES>
ON(CCP(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)

> <INCHI_KEY>
InChIKey=NBAIGNUEKZLOMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.128360739781238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.014008883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(N-hydroxyformamido)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-2.3569273933333332

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
169.0731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.055231659437425

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7873467049273493

> <JCHEM_PKA_STRONGEST_BASIC>
-5.696205082525958

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
31.969500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-hydroxyformamido)ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03135

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid

$$$$


name: ESI
definition_checksum: 1a04ede308fb44feed69c99812cbc5ee
format: sdf
definition:
ESI
  Mrv0541 02231216432D          

 13 14  0  0  0  0            999 V2000
   -0.8071    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.6145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.7499    0.0000 I   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
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03136

> <SMILES>
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2I

> <INCHI_IDENTIFIER>
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1

> <INCHI_KEY>
InChIKey=YERQOXAYAFWFEJ-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.189255900095453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.945287376

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H8IN2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
2.831122985

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
303.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.590624590731066

> <JCHEM_POLAR_SURFACE_AREA>
51.61

> <JCHEM_REFRACTIVITY>
75.0172

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodobenzo[B]Thiophene-2-Carboxamidine

$$$$


name: PUZ
definition_checksum: aad1c67a7cc35790c6e9b84bbd61469b
format: sdf
definition:
PUZ
  Mrv0541 02231216432D          

 27 29  0  0  0  0            999 V2000
   -4.3829    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    1.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    3.2797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    0.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -2.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  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  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03137

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

> <INCHI_KEY>
InChIKey=RMOYVWKKOKERSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3254026426645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.160103114

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20FN5O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9169993683333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
369.3928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.673315987801356

> <JCHEM_PKA_STRONGEST_BASIC>
0.9706945065181363

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
101.38480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03137

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: c3dca8a30c4650cd2561bca77291a2c8
format: sdf
definition:
  Mrv0541 02231216432D          

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

> <DATABASE_ID>
DB03138

> <SMILES>
[O-][Cl](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1

> <INCHI_KEY>
InChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.233355042576066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
98.948511195

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
ClO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
perchlorate

> <JCHEM_LOGP>
-0.09765369733333332

> <JCHEM_MASS>
99.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.891996239864091

> <JCHEM_POLAR_SURFACE_AREA>
74.27

> <JCHEM_REFRACTIVITY>
11.9079

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
perchlorate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Perchlorate Ion

$$$$


name: BH7
definition_checksum: ee407df3fa15f8091716915e14c6aec6
format: sdf
definition:
BH7
  Mrv0541 02231216432D          

 27 28  0  0  0  0            999 V2000
   -5.0023   -0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -0.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6966    0.0773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1091    0.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -0.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5291    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  1  0  0  0
  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  6  0  0  0
  8 27  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03139

> <SMILES>
[H][C@@]1(CCCCC(=O)NCCCCCC(O)=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

> <INCHI_KEY>
InChIKey=CMUGHZFPFWNUQT-HUBLWGQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.600599249431845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
357.172227057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H27N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6289516796666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
357.468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492555702988241

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471876028525143

> <JCHEM_PKA_STRONGEST_BASIC>
0.07358571027391192

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
91.51079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid

$$$$


definition_checksum: 04a178902cc2c87fea39c76946aab4d7
format: sdf
definition:
  Mrv0541 02231216432D          

 12 12  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 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>
DB03140

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)

> <INCHI_KEY>
InChIKey=SIAVMDKGVRXFAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.07138236773317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
166.043739178

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7BO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dihydroxyboranyl)benzoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
1.1557

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
165.939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.833123384562096

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5859949712607477

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5039180629330575

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
37.859700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dihydroxyboranyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carboxyphenylboronic Acid

$$$$


definition_checksum: b86fcce6e63824f404cdbba82de48467
format: sdf
definition:
  Mrv0541 02231216432D          

 43 47  0  0  1  0            999 V2000
   -0.8671    7.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    6.5894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4134    6.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    6.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    5.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    4.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    5.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    4.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    5.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    5.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    5.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    5.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6376    5.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    6.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    6.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    8.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    7.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.4526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    6.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    7.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    7.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    6.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    5.5123    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  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  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
 16 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03141

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1

> <INCHI_KEY>
InChIKey=UYUWNNRWESUYOB-FIRIVFDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20062217586957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
598.188605402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H30N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-sulfonyl]benzonitrile

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.519939232666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
598.669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78919005724933

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.187139961739074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1961870437301503

> <JCHEM_POLAR_SURFACE_AREA>
145.40999999999997

> <JCHEM_REFRACTIVITY>
161.28519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-sulfonyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile

$$$$


definition_checksum: f0d51585c32d1859e54b6e4564482761
format: sdf
definition:
  Mrv0541 02231216432D          

 10 10  0  0  1  0            999 V2000
   -1.8897   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1754    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6275    0.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -0.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0729   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7220   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03142

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1

> <INCHI_KEY>
InChIKey=HMFHBZSHGGEWLO-QMKXCQHVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.492672286939811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.85

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899514700313038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30569577774193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811390578102284

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.960899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-L-arabinofuranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03142

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-L-Arabinose

$$$$


definition_checksum: ab415cb4da2150951f4d7232ee60121a
format: sdf
definition:
  Mrv0541 02231216432D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03143

> <SMILES>
CCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

> <INCHI_KEY>
InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.51777140791605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H20O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-1-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.0281652709999998

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
144.2545

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.139900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nonan-1-Ol

$$$$


definition_checksum: d8f29c86b00f123dd2f45149709f0472
format: sdf
definition:
  Mrv0541 02231216432D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03144

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.037686164944848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
190.106590334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(1-hydroxycarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-3.253280125167391

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
190.2004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819946694657776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1966503918756675

> <JCHEM_PKA_STRONGEST_BASIC>
10.476562170211386

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
66.18050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ω-hydroxy-L-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Omega-Hydroxy-L-Arginine

$$$$


definition_checksum: 2d8208e65e11fbf42e947177268653d3
format: sdf
definition:
  Mrv0541 02231216432D          

 13 13  0  0  0  0            999 V2000
   -2.3232    2.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    1.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03145

> <SMILES>
CC1=C(CCOP(O)(O)=O)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.249996361885728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.006815015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10NO4PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5138435736727225

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
223.187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.694128920504482

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6125248307259508

> <JCHEM_PKA_STRONGEST_BASIC>
2.5753901399321957

> <JCHEM_POLAR_SURFACE_AREA>
79.64999999999999

> <JCHEM_REFRACTIVITY>
48.1962

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-5-Hydroxyethylthiazole Phosphate

$$$$


definition_checksum: 984934ac478b53772cc9316fbe105fcd
format: sdf
definition:
  Mrv0541 02231216432D          

 27 29  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  3  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.0460    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 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
M  CHG  1  21   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03146

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]([C@H]1O)N1C=NC2=C1N=C[NH+]=C2SP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=NYBPOGVUIOPXHI-KMPDEGCQSA-O

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.509724709232216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
444.998411434

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H15N4O10P2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-5.126686647019836

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
445.259

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.308074275379056

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8836100024442235

> <JCHEM_PKA_STRONGEST_BASIC>
4.684151329349486

> <JCHEM_POLAR_SURFACE_AREA>
218.82999999999998

> <JCHEM_REFRACTIVITY>
86.20079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deazo-6-Thiophosphate Guanosine-5'-Monophosphate

$$$$


definition_checksum: 1fbc3091a7fb4ca8ff8e142ac9419516
format: sdf
definition:
  Mrv0541 02231216432D          

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

> <DATABASE_ID>
DB03148

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=OLCWZBFDIYXLAA-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20639797168793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
425.050150191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N5O9P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-6.891550499884323

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
425.2283

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8229560880050464

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9840888250182478

> <JCHEM_PKA_STRONGEST_BASIC>
4.988527096949316

> <JCHEM_POLAR_SURFACE_AREA>
223.36999999999998

> <JCHEM_REFRACTIVITY>
87.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphomethylphosphonic Acid Adenosyl Ester

$$$$


name: PHM
definition_checksum: 237f54b1f6756f7afbc13ebcf440881d
format: sdf
definition:
PHM
  Mrv0541 02231216432D          

 12 12  0  0  0  0            999 V2000
   -2.6380   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03149

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3

> <INCHI_KEY>
InChIKey=RTUDQBPZFFIRAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.28390360902278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
163.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-phenylbutan-2-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.4072405756666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
163.2163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.644929016583678

> <JCHEM_PKA_STRONGEST_BASIC>
7.709437705783933

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
48.667400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-phenylbutan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanylmethane

$$$$


definition_checksum: cad3f2f7cb7ba817864d117d3b8849f1
format: sdf
definition:
  Mrv0541 02231216432D          

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

> <DATABASE_ID>
DB03150

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=WVNRRNJFRREKAR-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.698393438421952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
306.061687356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.5339668556666664

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
306.2091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.3373962279024685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3117827764341818

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181485997832633

> <JCHEM_POLAR_SURFACE_AREA>
125.4

> <JCHEM_REFRACTIVITY>
65.491

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dideoxythymidine-5'-Monophosphate

$$$$


definition_checksum: 77876584b18ba21e730de2d490101318
format: sdf
definition:
  Mrv0541 02231216442D          

  5  9  0  0  0  0            999 V2000
    0.8913    0.3126    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.2963    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5696    0.2871    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.3218    0.0000 Cu  0  0  2  0  0  0  0  0  0  0  0  0
    0.1624    0.6676    0.0000 Cu  0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03151

> <SMILES>
[Cu]12[S@]34[Cu]5[Cu@]13[Cu@]245

> <INCHI_IDENTIFIER>
InChI=1S/4Cu.S

> <INCHI_KEY>
InChIKey=IGIWMDIIFLPFOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.91242231527875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.690475006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cu4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2r,4s)-1$l^{4}-thia-2,3,4,5-tetracuprapentacyclo[2.1.0.0^{1,3}.0^{2,4}.0^{2,5}]pentane

> <JCHEM_LOGP>
0.9956999999999999

> <JCHEM_MASS>
286.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
5.7558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2r,4s)-1$l^{4}-thia-2,3,4,5-tetracuprapentacyclo[2.1.0.0^{1,3}.0^{2,4}.0^{2,5}]pentane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Mu-4-Sulfido)-Tetra-Nuclear Copper Ion

$$$$


name: BGL
definition_checksum: cd63cb427985100cfbd71f768024d5d8
format: sdf
definition:
BGL
  Mrv0541 02231216442D          

 25 25  0  0  0  0            999 V2000
   -2.4337    0.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4337    1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.2253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0048    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0048   -1.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4337   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -0.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1481    0.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -0.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  6  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 23  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 25  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03152

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=BVHPDIWLWHHJPD-RKQHYHRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39282697677727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.188588628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
292.3685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.788478169160264

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326057034301938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079411309678

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.9522

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
B-2-Octylglucoside

$$$$


definition_checksum: e57b66a0eefeb8acab0ae909324082e0
format: sdf
definition:
  Mrv0541 02231216442D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03153

> <SMILES>
OC1=NC=NC2=C1N=NC2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)

> <INCHI_KEY>
InChIKey=OGCXIHWGXUQTCQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.723465187654238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.03851077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-pyrazolo[4,3-d]pyrimidin-7-ol

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.4873724986666667

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
136.1115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.06384684228985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196068582155755

> <JCHEM_PKA_STRONGEST_BASIC>
0.3802005223797281

> <JCHEM_POLAR_SURFACE_AREA>
70.73

> <JCHEM_REFRACTIVITY>
35.5763

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-pyrazolo[4,3-d]pyrimidin-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol

$$$$


name: FNP
definition_checksum: 41c7b5edc2da359090bf88bdf41345fd
format: sdf
definition:
FNP
  Mrv0541 02231216442D          

 24 25  0  0  0  0            999 V2000
    2.3345   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    0.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.6624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    0.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.6624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 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 10  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
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03154

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC2=CC(=CC=C2C=C1)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)

> <INCHI_KEY>
InChIKey=VHKBLEYUHBIBNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.238167145713263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
387.988873896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10F4O6P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.6331047086666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
388.1453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.7921240594590007

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19006426658332476

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
75.95199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid

$$$$


definition_checksum: b3f70b460587942bc21086fc73ed7f58
format: sdf
definition:
  Mrv0541 02231216442D          

 21 22  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  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  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03155

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=IFIXUMAFUNKIAA-MLQRGLMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.728553581001982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
326.031530087

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12FN2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.6477163989999999

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
326.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.609213475272809

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5773820619081951

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9815461836764516

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.746399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

$$$$


definition_checksum: 5425b6e70144134cce62b1a6aed480d5
format: sdf
definition:
  Mrv0541 02231216442D          

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

> <DATABASE_ID>
DB03156

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

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

> <INCHI_KEY>
InChIKey=AEMOLEFTQBMNLQ-QIUUJYRFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.370003221948352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
194.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
194.1394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-glucuronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glucuronic Acid

> <SYNONYMS>
alpha-D-glucopyranuronic acid

$$$$


definition_checksum: d23ea695301da1d8351116587d5beede
format: sdf
definition:
  Mrv0541 02231216442D          

 45 49  0  0  1  0            999 V2000
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    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
   -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
   -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
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  6  0  0  0
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 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  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  2  0  0  0  0
 20 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03157

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@H](CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m1/s1

> <INCHI_KEY>
InChIKey=LUBOPDUYHWABFG-MUUNZHRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.03206314263682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
647.175991805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N3O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-(4-{[5-(dimethylamino)naphthalene-1-sulfonyl]oxy}phenyl)propanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.718205393453999

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MASS>
647.761

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.905723533763087

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8892234565333377

> <JCHEM_PKA_STRONGEST_BASIC>
4.900896623556788

> <JCHEM_POLAR_SURFACE_AREA>
133.32

> <JCHEM_REFRACTIVITY>
174.95009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,O-didansyl-L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,O-Didansyl-L-Tyrosine

$$$$


definition_checksum: aa531aae2ccebe7dcaf07bae9979316f
format: sdf
definition:
  Mrv0541 02231216442D          

 20 20  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  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>
DB03158

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6+

> <INCHI_KEY>
InChIKey=PELZSPZCXGTUMR-HYDKFDCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.049110543912803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
339.996048936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1r,2R,3R,4r,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-4.029141714666666

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
340.1157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4635394895369545

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8613145099702861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.667896845422092

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
57.520799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1r,2R,3R,4r,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Myo-Inositol-1,4-Bisphosphate

$$$$


name: 696
definition_checksum: de3a3838bccd9a30b0566f915fc76c51
format: sdf
definition:
696
  Mrv0541 02231216442D          

 25 28  0  0  0  0            999 V2000
    2.7007   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.9196    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.6986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    1.4130    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 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
 17 20  1  0  0  0  0
 18 19  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  CHG  2   9   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03159

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(=C1[O-])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)

> <INCHI_KEY>
InChIKey=GAVRMVQHHVMXFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20218848648112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
327.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phenylbenzen-1-olate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
3.491426956448278

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
327.3792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.041293586534483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359378376892893

> <JCHEM_PKA_STRONGEST_BASIC>
11.21976595599041

> <JCHEM_POLAR_SURFACE_AREA>
90.46000000000001

> <JCHEM_REFRACTIVITY>
122.29810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-phenylbenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03159

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_8696

$$$$


definition_checksum: 59fbbc64492b8b8f9f89dd7d75841ba9
format: sdf
definition:
  Mrv0541 02231216442D          

 28 28  0  0  1  0            999 V2000
   -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  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
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -4.2868    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03160

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=YXEXNGWPUWJMIT-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29704250070867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
418.150502362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.7541523183101446

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
418.3786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.327626278712901

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7373397611029437

> <JCHEM_PKA_STRONGEST_BASIC>
7.987178797687908

> <JCHEM_POLAR_SURFACE_AREA>
166.27999999999997

> <JCHEM_REFRACTIVITY>
100.23619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate

$$$$


definition_checksum: 699ee37d93f8c8a84960917b8a4dd481
format: sdf
definition:
  Mrv0541 02231216442D          

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

> <DATABASE_ID>
DB03161

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10-,11-,12+,14-/m1/s1

> <INCHI_KEY>
InChIKey=AJUADKZRQSBUAK-BYMGEYMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94948972025534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
534.065191132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-3.070084584333334

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
534.303

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563654268193133

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326574728244148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999996

> <JCHEM_REFRACTIVITY>
103.3397

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'-Diphospho-Beta-D-Xylose

$$$$


definition_checksum: 62f211927f53e73e42c7fd010ee0109d
format: sdf
definition:
  Mrv0541 02231216442D          

  9  9  0  0  0  0            999 V2000
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03162

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=FVZITYNLUYJDOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.32806962103267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.97861263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2N2O3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
1.3400228956666664

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
146.125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.053223972494081

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6849212448363944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.084184373117498

> <JCHEM_POLAR_SURFACE_AREA>
83.31

> <JCHEM_REFRACTIVITY>
30.0128

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03162

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 06ce40292f6946709841baadac229be3
format: sdf
definition:
  Mrv0541 02231216442D          

 11 10  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03163

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

> <INCHI_KEY>
InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.73250365486605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.002050188

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.5195402793333335

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
198.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.701534994825842

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0283747342347125

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485668347060685

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
43.5645

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxopropyl-CoM

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-[2-Ketopropylthio]Ethanesulfonate

$$$$


definition_checksum: dbd7df3e8249069ef562623ed3935652
format: sdf
definition:
  Mrv0541 02231216442D          

 11 12  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  3  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    0.6979    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
    1.1387    0.8555    0.0000 N   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    2.1904    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  5  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03164

> <SMILES>
C[n+]1cnc2ncnc2c1N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.42504376054664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.070145249

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H7N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1-methylpurin-1-ium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.291986752138412

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
149.1533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.71260274028826

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.957304795209488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8971735756960024

> <JCHEM_POLAR_SURFACE_AREA>
68.57

> <JCHEM_REFRACTIVITY>
41.8065

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-1-methylpurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Amino-1-Methylpurine

$$$$


definition_checksum: d70d4413394742b0eb0f8cd72bfc1bf6
format: sdf
definition:
  Mrv0541 02231216442D          

 14 13  0  0  1  0            999 V2000
    2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.9684    0.0000 C   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
  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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03165

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=QGKJQRINUQGSJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.725089051377655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
249.016724799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H13NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[2-(dimethylamino)ethoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-2.7282455467022944

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
249.096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1679943513197575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.756104916727418

> <JCHEM_PKA_STRONGEST_BASIC>
9.096161160637276

> <JCHEM_POLAR_SURFACE_AREA>
116.53

> <JCHEM_REFRACTIVITY>
48.0262

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(dimethylamino)ethoxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Dimethylamino-Ethyl-Diphosphate

$$$$


definition_checksum: 43dc1ec22dfe3433ab49348ceeef3d44
format: sdf
definition:
  Mrv0541 02231216442D          

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

> <DATABASE_ID>
DB03167

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

> <INCHI_IDENTIFIER>
InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <INCHI_KEY>
InChIKey=SVHOVVJFOWGYJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.176797287498125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
483.594427889

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6HBr5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentabromophenol

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.5134436209999995

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
488.592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0135996281153945

> <JCHEM_PKA_STRONGEST_BASIC>
-8.376872536191154

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.1529

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentabromophenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentabromophenol

$$$$


definition_checksum: f6e3bdbe8a4203a1af3a72868526fc6d
format: sdf
definition:
  Mrv0541 02231216442D          

 51 56  0  0  1  0            999 V2000
  -11.0525    3.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3579    3.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5073    1.8796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8428    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6633    2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1482    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8127    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9922    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -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  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17  6  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 33 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 17 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  CHG  2   6   1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03168

> <SMILES>
NC(=O)C1=C[N+](=CC=C1[C@@H]1CCCCC1=O)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/t13-,16-,17-,19-,20-,21+,22+,26+,27+/m0/s1

> <INCHI_KEY>
InChIKey=HTFHWJHTWKCYLR-RMBGOBTOSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.15351958054694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
759.166636509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H35N7O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-9.269677888838638

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
759.5522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.78553441391184

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.034769630167358

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693240482986

> <JCHEM_POLAR_SURFACE_AREA>
338.15999999999997

> <JCHEM_REFRACTIVITY>
167.73409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide Adenine Dinucleotide Cyclohexanone

$$$$


definition_checksum: e9f846be344ad6a53500c45993d84341
format: sdf
definition:
  Mrv0541 02231216442D          

 44 46  0  0  1  0            999 V2000
    1.5299    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.1057    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6377    0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    1.0029    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2400    0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.5400    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
   -3.8111    0.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8380   -0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.6166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0934    0.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9180    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8161    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -1.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -2.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -2.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -3.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -4.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6916   -0.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    0.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    1.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 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
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03170

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15+,16-,20+/m0/s1

> <INCHI_KEY>
InChIKey=KDTSHFARGAKYJN-OIODXMIOSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51485809085771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
687.148877955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H35N7O13P2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.907653738485806

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
687.554

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6737055419756293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8645139120142344

> <JCHEM_PKA_STRONGEST_BASIC>
4.996844040758531

> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999

> <JCHEM_REFRACTIVITY>
151.8673

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dephospho Coenzyme A

$$$$


