# compounds

name: IPL
definition_checksum: 97dd164bae67e89a8d07f434dcd703bf
format: sdf
definition:
IPL
  Mrv0541 02231216442D          

 17 18  0  0  0  0            999 V2000
   -2.3251    0.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.8093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03171

> <SMILES>
OP(O)(=O)OCCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)

> <INCHI_KEY>
InChIKey=NKEZSFZOUIIZFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.67626715472466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
255.066044453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14NO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.9143218803333328

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
255.2069

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.818939031877026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.795715372531368

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
64.1893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indole-3-Propanol Phosphate

$$$$


definition_checksum: b05f9f3c5102da41f383ca0afd4ed319
format: sdf
definition:
  Mrv0541 02231216442D          

 19 21  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03172

> <SMILES>
NC1=NC=NC2=C1C=CN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=HDZZVAMISRMYHH-LITAXDCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.595435499360413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.101504956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.2784600616666668

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
266.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891827365388568

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45567246309784

> <JCHEM_PKA_STRONGEST_BASIC>
7.196278597673559

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
65.37160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tubercidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tubercidin

> <SYNONYMS>
7-deazaadenosine; Sparsomycin A

$$$$


name: CR3
definition_checksum: 932e1c5c5e319deaf971519f1b953ad3
format: sdf
definition:
CR3
  Mrv0541 02231216452D          

 25 28  0  0  0  0            999 V2000
    2.8151   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.6012    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6016   -1.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03173

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)

> <INCHI_KEY>
InChIKey=CFSQPEBVGUSQII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91983339179194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
335.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
3.0064275127472864

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
335.3996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.996019994926108

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.655272011836885

> <JCHEM_PKA_STRONGEST_BASIC>
11.225752699158544

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
120.03829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10433

$$$$


definition_checksum: 18c47cbeb6d5fa5d799cb6a820ec702a
format: sdf
definition:
  Mrv0541 02231216452D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03174

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

> <INCHI_KEY>
InChIKey=YEMKIGUKNDOZEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.748391812249178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
123.99254516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-oxoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.8696854596666668

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MASS>
124.0325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191054447993116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.688364318878702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.255448610798288

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
22.7086

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonoacetaldehyde

$$$$


definition_checksum: cf7fd1b885fc079248393b4a7e6c7c4e
format: sdf
definition:
  Mrv0541 02231216452D          

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

> <DATABASE_ID>
DB03175

> <SMILES>
CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.23483899170107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
60.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-1-ol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
0.81

> <JCHEM_MASS>
60.095

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.846621484175344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9910877628217039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.5339

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-proponol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Proponol

$$$$


name: IH5
definition_checksum: 0b8c930e02104039f6ad6194002b51c7
format: sdf
definition:
IH5
  Mrv0541 02231216452D          

 23 24  0  0  0  0            999 V2000
    0.2047    3.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    2.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -2.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.0588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.0588    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  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  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03176

> <SMILES>
CC(C)C1=CC(OC2=C(Cl)C=C(CC(O)=O)C=C2Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=OZYQIQVPUZANTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26130998226948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.042564414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16Cl2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.26081447

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
355.213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.158243143083883

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2695078166570863

> <JCHEM_PKA_STRONGEST_BASIC>
-5.660688657903603

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
89.38770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid

$$$$


definition_checksum: 5d9408a7ee16f468f7ac02a4db7f9570
format: sdf
definition:
  Mrv0541 02231216452D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    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    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03177

> <SMILES>
CC1=CC2=C(C=C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=RWXZXCZBMQPOBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.398359888815444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
132.068748266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.7729253883333334

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
132.1625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458055922234593

> <JCHEM_PKA_STRONGEST_BASIC>
6.004521759687981

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
40.009699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylbenzimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methylbenzimidazole

$$$$


definition_checksum: 6980c4336481789b6d2994159dce72d4
format: sdf
definition:
  Mrv0541 02231216452D          

 23 26  0  0  1  0            999 V2000
   -5.5064   -0.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -0.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -1.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.3922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8083    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5783    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    2.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.4721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7541    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.0596    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.3439    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0774   -1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
  9 20  1  0  0  0  0
 14 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03178

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2O[C@H](CO)[C@@H]3O[P@](O)(=S)O[C@H]23)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5+,6+,9+,22+/m1/s1

> <INCHI_KEY>
InChIKey=QZEROIIFJLCOOE-PDBXSDAOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.17574221166601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
361.024590343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.1989884362159688

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
361.271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.157904229547084

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0437582579713163

> <JCHEM_PKA_STRONGEST_BASIC>
1.4071103430086143

> <JCHEM_POLAR_SURFACE_AREA>
153.45000000000002

> <JCHEM_REFRACTIVITY>
79.70589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-2',3'-Cyclophosphorothioate

$$$$


definition_checksum: 4ecd20caaddca70cb083f424290b8555
format: sdf
definition:
  Mrv0541 02231216452D          

 63 67  0  0  1  0            999 V2000
   11.4117    6.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262    6.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262    5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8407    4.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8407    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5551    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5551    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2696    2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2696    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9841    2.8781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6986    2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4130    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1275    2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8420    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8420    3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5564    2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2709    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9854    2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6998    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6998    3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4143    2.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1322    1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9446    3.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0879    3.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.1922    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   23.1453    3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5810    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6384    4.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2704    3.9441    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   23.7401    3.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8007    4.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9023    3.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6776    3.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3096    3.1657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1101    3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5473    2.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.0170    2.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2165    1.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2520    2.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5524    1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240    2.2928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2113    3.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4366    1.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0955    2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3702    2.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9005    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6655    2.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6079    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1810    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9815    1.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9536    0.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1531    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5800    1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8074    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2268    2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0486    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4403    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6973    3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9828    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    4.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6973    5.3531    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  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  1  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  1  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  1  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  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
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 45 54  1  0  0  0  0
 48 54  1  0  0  0  0
 23 55  1  0  0  0  0
 21 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  5 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  2  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03179

> <SMILES>
COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@]2(O)C(C)(C)[C@H]2O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1

> <INCHI_KEY>
InChIKey=HJGDVDUGXUSOGA-YMVOPXNESA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37037011011577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
971.157467109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44N7O20P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-5.05131543317339

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
971.713

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.670517045275293

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8230031557466582

> <JCHEM_PKA_STRONGEST_BASIC>
4.945576603957055

> <JCHEM_POLAR_SURFACE_AREA>
402.31999999999994

> <JCHEM_REFRACTIVITY>
215.19740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sinapoyl Coenzyme A

$$$$


definition_checksum: 90117d18c8ad8222b9bfc30a9cb62e91
format: sdf
definition:
  Mrv0541 02231216452D          

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

> <DATABASE_ID>
DB03180

> <SMILES>
CC1=CC(N)=C(N)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3

> <INCHI_KEY>
InChIKey=XSZYBMMYQCYIPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.79128990580292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethylbenzene-1,2-diamine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.3422366866666668

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
136.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.227880866230366

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
45.541199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethylbenzene-1,2-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-Dimethyl-1,2-Phenylenediamine

$$$$


name: PFA
definition_checksum: d4e8ff387ced9a7e3c4fe3b6fe7bf6d9
format: sdf
definition:
PFA
  Mrv0541 02231216452D          

 27 29  0  0  0  0            999 V2000
    3.5054    0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  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  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03181

> <SMILES>
CC(C)C1=CC(OC2=C(C)C=C(C=C2C)N2N=CC(=O)NC2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)

> <INCHI_KEY>
InChIKey=RXQAVKWRCZYGMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56022380651147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
367.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.518153897666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
367.3984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.191248330387662

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.326182884306095

> <JCHEM_PKA_STRONGEST_BASIC>
-5.65922634057353

> <JCHEM_POLAR_SURFACE_AREA>
91.23

> <JCHEM_REFRACTIVITY>
101.19109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]-4H-1,2,4-triazine-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione

$$$$


definition_checksum: fb15cc87ba772ba7276bdf2691d78293
format: sdf
definition:
  Mrv0541 02231216452D          

 52 54  0  0  1  0            999 V2000
    1.5234    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.0830    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6420    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.9915    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2447    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.5341    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
   -3.8147    0.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1000    0.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9243    0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8112    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1137    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -3.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -4.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6815   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    1.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9665    2.0893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454    1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03182

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15+,16-,17-,21+/m0/s1

> <INCHI_KEY>
InChIKey=JYRBBNPCUSRRNJ-MJOCJWJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89007811487537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
811.139195156

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H37FN7O18P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-7.274116641086897

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
811.4957

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.829990627745297

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248800615213252

> <JCHEM_PKA_STRONGEST_BASIC>
4.978989618539054

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
165.56080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex

$$$$


name: 5DE
definition_checksum: 18b06e01113a6d3bbc6c5fd119317825
format: sdf
definition:
5DE
  Mrv0541 02231216452D          

 19 20  0  0  0  0            999 V2000
   -0.4285    1.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -3.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  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 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03183

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3

> <INCHI_KEY>
InChIKey=FIEYZIRYXYDMSK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71184115469765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9213547790000005

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
259.3037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.662741527776967

> <JCHEM_POLAR_SURFACE_AREA>
70.14

> <JCHEM_REFRACTIVITY>
75.6352

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1-(4-aminophenyl)-3,5-dimethylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$


definition_checksum: 938bc33200e30a0715b2e8039c494e5c
format: sdf
definition:
  Mrv0541 02231216452D          

 10 10  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03184

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=ZELPFFKOULVLMW-YUPRTTJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.74377369341221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
144.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-2.8041672891769713

> <ALOGPS_LOGS>
0.13

> <JCHEM_MASS>
144.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128968805601954

> <JCHEM_PKA_STRONGEST_BASIC>
8.61549992485367

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
35.33370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03184

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: d97ecb779fca9969d14430f2001e5a7e
format: sdf
definition:
  Mrv0541 02231216452D          

 17 18  0  0  1  0            999 V2000
   -0.4092   -0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9727   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -2.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1072   -2.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5922   -3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.7860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1468   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -3.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -4.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -3.9276    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  1  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
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03185

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8+,9+/m0/s1

> <INCHI_KEY>
InChIKey=MEPCJRCEYSZBDO-RBXMUDONSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.725258311827563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
242.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.0466773153333335

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MASS>
242.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.635639322019745

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.287511345026484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996388675043

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
57.25949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Beta-Ribofuranosyl-1,3-Diazepinone

$$$$


definition_checksum: 7f857997591dab60d51f847f738e2a29
format: sdf
definition:
  Mrv0541 02231216452D          

 50 54  0  0  1  0            999 V2000
   -1.6877    8.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    8.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    8.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    7.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    6.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    6.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    6.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    5.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086    4.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    4.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.7431    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.7086    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    3.7431    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.9625    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7326    4.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8722    2.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    2.9226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4521    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.0735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    3.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612    4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5666    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105    2.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901    2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9476    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.7581    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    2.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    4.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1485    4.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 26 35  1  6  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 43 49  1  0  0  0  0
 11 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03186

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12-,14-,15+,18-/m1/s1

> <INCHI_KEY>
InChIKey=JIAJERGOUFOENU-WEVDFKDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.12960281284211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
797.026132387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N7O20P4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-6.0612345694294705

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
797.3476

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.28144775014959

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6763127746637565

> <JCHEM_PKA_STRONGEST_BASIC>
4.925224767088585

> <JCHEM_POLAR_SURFACE_AREA>
393.53

> <JCHEM_REFRACTIVITY>
153.9631

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
U-Pi-a-Pi

$$$$


definition_checksum: a83535d673628a1b86f5f9cd62a2e927
format: sdf
definition:
  Mrv0541 02231216452D          

 18 17  0  0  1  0            999 V2000
   10.3125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
 11 13  2  0  0  0  0
  6 14  1  6  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>
DB03187

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=BFRWEULQQALYNZ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54112679761591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
313.084005677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23NO3S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.1012278766931023

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
313.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.4382269537583

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061574995357601

> <JCHEM_PKA_STRONGEST_BASIC>
8.330706349560247

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
82.8087

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid

$$$$


definition_checksum: 8b0da9aa7b195808b7fa1f1660203d8c
format: sdf
definition:
  Mrv0541 02231216452D          

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

> <DATABASE_ID>
DB03188

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=KGSURTOFVLAWDC-RUTHBDMASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.276727952151198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
196.040544184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.977252249333333

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
196.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.33903653750651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493529658123693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603616911099078

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
42.133399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-thio-β-D-glucopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Thio-Beta-D-Glucopyranose

$$$$


definition_checksum: ca3afe6fb980e190daaffef5b6bb72d1
format: sdf
definition:
  Mrv0541 02231216452D          

 15 18  0  0  1  0            999 V2000
   -0.1834    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    2.2546    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0427    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    2.2970    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6120    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.1238    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1706    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -0.1663    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6013    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.0654    0.0000 Cu  0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 15 13  1  1  0  0  0
  3 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03189

> <SMILES>
C1C[N@@]2CCC[N@]3CC[N@@]4CCC[N@@]1[Cu]234

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;+4

> <INCHI_KEY>
InChIKey=XPVUWNNWLZFNKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.91165981757095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
259.098397739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20CuN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,8S,11S)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecane

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-1.2981999999999996

> <ALOGPS_LOGS>
0.49

> <JCHEM_MASS>
259.839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.304735324174983

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
57.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cu-cyclam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cu-Cyclam

$$$$


definition_checksum: 45408c927a450957a6f10ed2749f9468
format: sdf
definition:
  Mrv0541 02231216452D          

 32 33  0  0  1  0            999 V2000
    4.4913   -8.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -8.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -8.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637   -8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782   -8.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -9.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -8.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9216   -8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361   -8.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3897   -8.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -7.7464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4938   -8.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389   -9.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6092   -7.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -7.5971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0303   -7.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840   -7.4477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4514   -6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3652   -6.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702   -8.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6239   -8.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2028   -8.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2890   -9.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491   -8.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7817   -8.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5293   -7.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8648   -6.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223   -7.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1092   -6.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 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
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 14 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03190

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

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

> <INCHI_KEY>
InChIKey=AWSYOWHJNGZJGU-WPZSKCEQSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.490435843617675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
468.220676616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H36O12

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.164330381333334

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
468.4926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.395640758004607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841927758696563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
105.55750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate

$$$$


definition_checksum: e3b33ea724295148a517853e1a4c5775
format: sdf
definition:
  Mrv0541 02231216452D          

  9  9  0  0  1  0            999 V2000
   -1.1908    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03191

> <SMILES>
N[C@@H](C[C@@H]1CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1

> <INCHI_KEY>
InChIKey=HKPCHCJYQVJLIZ-DMTCNVIQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.489677819775135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(2R)-oxiran-2-yl]propanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-3.296749095156667

> <ALOGPS_LOGS>
0.54

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.080839681892829

> <JCHEM_PKA_STRONGEST_BASIC>
9.447600398615817

> <JCHEM_POLAR_SURFACE_AREA>
75.85

> <JCHEM_REFRACTIVITY>
29.3588

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxiran-2ylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Oxiran-2ylalanine

$$$$


definition_checksum: b9a0901a48c1e26661d47bc2834e03e1
format: sdf
definition:
  Mrv0541 02231216462D          

 60 62  0  0  1  0            999 V2000
  -21.7456    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0501    5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3181    6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6226    5.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8905    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1951    5.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4630    6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7675    5.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.8041    4.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0355    6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3400    5.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3766    4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6079    5.9826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9125    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1804    5.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4849    5.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7529    5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163    6.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0574    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3253    5.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6299    5.3486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978    5.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    6.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    5.2852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2389    4.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703    5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899    4.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    6.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427    5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106    5.9826    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9303    5.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910    6.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    6.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    5.9192    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3269    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    6.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    5.4120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9923    5.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    5.0768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9118    4.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6100    3.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    4.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3473    4.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    4.3537    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    5.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    3.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    4.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    5.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    4.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    4.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    6.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    6.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    5.9957    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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  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  1  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  6  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 42 51  1  1  0  0  0
 51 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
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03192

> <SMILES>
CCCCCCC[C@H](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/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24+,25-,26+,30+/m0/s1

> <INCHI_KEY>
InChIKey=HIVSMYZAMUNFKZ-XFYLRIHESA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
88.99243665813773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
937.245888185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H54N7O18P3S

> <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-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-4.393505434966355

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
937.783

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
210.5574

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3r-Hydroxydecanoyl-Coa

$$$$


definition_checksum: b13b21e6fad65a2d23ef69147df7ad92
format: sdf
definition:
  Mrv0541 02231216462D          

 20 19  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03193

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6355910487721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.271530396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H36O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanoic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MASS>
284.4772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Stearic acid

> <SYNONYMS>
Octadecanoic acid; Octadecoic acid

$$$$


definition_checksum: 26b7c6f7d0c23b7ab008eed15d00e699
format: sdf
definition:
  Mrv0541 02231216462D          

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

> <DATABASE_ID>
DB03194

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=OHWCAVRRXKJCRB-ZYNSJIGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.356769368662256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
178.1831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27285412036063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.225222350091551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182097726836

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-methyl-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-L-Methyl-Fucose

$$$$


name: FDM
definition_checksum: 8eef8d1a157218d0ae1117aeea8ce63b
format: sdf
definition:
FDM
  Mrv0541 02231216462D          

 24 25  0  0  0  0            999 V2000
   -0.0162   -1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -3.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.4954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9136    0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1992    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    2.7879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    3.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 12  1  1  1  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 14 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 22  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  1  0  0  0
 15 17  1  1  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03195

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=GGCAVPJXJISBOA-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.60569871623408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.052265529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14FN2O7P

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.35152784666666625

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
324.1995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.243549857052611

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2178722115268679

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197966042104431

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
64.59280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester

$$$$


name: KHP
definition_checksum: e18b9e15e4183d348a3f86fefd268770
format: sdf
definition:
KHP
  Mrv0541 02231216462D          

 23 24  0  0  0  0            999 V2000
   -0.9051    2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4768    1.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6032    0.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0881   -0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6427    1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -3.1931    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1506   -3.8605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4560   -3.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 21  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  8  9  1  1  0  0  0
  8 23  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03196

> <SMILES>
[H][C@@]1(CO)O[C@@]([H])(OC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=DUYYBTBDYZXISX-UKKRHICBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.67069437855425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
271.069201775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO7

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.028068467666666482

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
271.2234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.825892267150255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.264793069145204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152388893734

> <JCHEM_POLAR_SURFACE_AREA>
124.97

> <JCHEM_REFRACTIVITY>
61.545500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl-ara

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitrophenyl-Ara

$$$$


definition_checksum: d557e771a4563f2a1b04835736ab42cc
format: sdf
definition:
  Mrv0541 02231216462D          

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 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
  2 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03197

> <SMILES>
NC1=NC2=NC=C(CO)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)

> <INCHI_KEY>
InChIKey=XGWIBNWDLMIPNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.692013593055705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
193.059974493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(hydroxymethyl)-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.6438532410000002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
193.1628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.947506429863164

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.988795942920577

> <JCHEM_PKA_STRONGEST_BASIC>
1.2002525789230452

> <JCHEM_POLAR_SURFACE_AREA>
113.49000000000001

> <JCHEM_REFRACTIVITY>
48.110099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxymethylpterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxymethylpterin

$$$$


definition_checksum: f7d175b7f0185a956d3aa41dc348ee15
format: sdf
definition:
  Mrv0541 02231216462D          

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    7.8592  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
  7 60  1  0  0  0  0
 60 61  1  6  0  0  0
  5 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  0  0  0  0
  3 66  1  0  0  0  0
 66 67  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03198

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8+,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
InChIKey=UMAYFXWVUSVOCQ-NDTPWSGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
99.96403410778544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
1038.25897347

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H62O28S3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-10.853324989333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
1039.056

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.930257354152664

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.217179873348424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6632645246753484

> <JCHEM_POLAR_SURFACE_AREA>
478.4400000000001

> <JCHEM_REFRACTIVITY>
217.0423000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thio-maltohexaose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thio-Maltohexaose

$$$$


definition_checksum: 76530eb49dd1ffc055fbded7443f885a
format: sdf
definition:
  Mrv0541 02231216462D          

 43 47  0  0  1  0            999 V2000
    1.0488   -3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03199

> <SMILES>
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@@H]1C(=O)OC)C(=O)C1=CC=CC(OC)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18+,24+,25-,31+/m0/s1

> <INCHI_KEY>
InChIKey=XSSVYBYWQBNYOH-AEBUBZPMSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
61.941267300201794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
599.236661031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H37NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,4S)-4-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.105774069348271

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
599.6256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.939939312766885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.217208653607772

> <JCHEM_PKA_STRONGEST_BASIC>
8.316354212472822

> <JCHEM_POLAR_SURFACE_AREA>
172.29

> <JCHEM_REFRACTIVITY>
153.30249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-E-rhodomycin T

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methoxy-E-Rhodomycin T

$$$$


definition_checksum: 043074a97f68d4ae34721f34d41dbaf0
format: sdf
definition:
  Mrv0541 02231216462D          

 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03200

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1C=NC=N2

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

> <INCHI_KEY>
InChIKey=NICKPTPNIMHUHB-QHOPCYEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.012180915395238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.052185302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-4.420261941670294

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
332.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.253928030042162

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2252869878165766

> <JCHEM_PKA_STRONGEST_BASIC>
4.143363455299465

> <JCHEM_POLAR_SURFACE_AREA>
160.05

> <JCHEM_REFRACTIVITY>
70.67479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(purin-7-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate

$$$$


definition_checksum: 946d571d215e0268960af25f37c81c4e
format: sdf
definition:
  Mrv0541 02231216462D          

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

> <DATABASE_ID>
DB03201

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.482496783249129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
121.019749163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
121.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Cysteine

$$$$


name: TFI
definition_checksum: 6aacb918313c4697317f3612cfee4df8
format: sdf
definition:
TFI
  Mrv0541 02231216462D          

 34 35  0  0  0  0            999 V2000
   -2.4987   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0697   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.1813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.0543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.4832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.7062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  6  0  0  0
  3 34  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 33  1  0  0  0  0
 23 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03202

> <SMILES>
[H][C@](NC(=O)CN1C(=O)C(NS(C)(=O)=O)=CN=C1C1=CC=C(N)C=C1)(C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=JWSWTHSJMGVOKE-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8086997487441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.129374144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22F3N5O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.46063444633333406

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
489.469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.853807463621045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.866093932283061

> <JCHEM_PKA_STRONGEST_BASIC>
3.5782021664366797

> <JCHEM_POLAR_SURFACE_AREA>
151.02999999999997

> <JCHEM_REFRACTIVITY>
113.2259

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxopyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide

$$$$


name: SPH
definition_checksum: 012790b6a13e846992b0069bef5f93d4
format: sdf
definition:
SPH
  Mrv0541 02231216462D          

 23 22  0  0  0  0            999 V2000
   -4.1094    1.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    1.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8239    0.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.6117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6805    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  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  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03203

> <SMILES>
[H][C@@](N)(CO)[C@@]([H])(O)\C=C/CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=WWUZIQQURGPMPG-BXDGKWANSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36180412588227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
299.282429433

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H37NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.5665800486666654

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
299.4919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.19039459699287

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116140546669914

> <JCHEM_PKA_STRONGEST_BASIC>
9.234294901231742

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
91.892

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphingosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sphingosine

$$$$


definition_checksum: c9645865a28a62a953c1397a69666362
format: sdf
definition:
  Mrv0541 02231216462D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03204

> <SMILES>
CC1=NC=C(CN)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=OZOHTVFCSKFMLL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.614119412873366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.09054634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aminomethyl)-2-methylpyrimidin-4-amine

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.46749091033333334

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
138.1704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.497376459125688

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
40.833999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(aminomethyl)-2-methylpyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03204

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(Aminomethyl)-2-Methylpyrimidin-4-Amine

$$$$


definition_checksum: ec99cbf8fe890264d7e3b4eafa27d6e6
format: sdf
definition:
  Mrv0541 02231216462D          

 24 26  0  0  0  0            999 V2000
    6.3850   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 10 21  1  0  0  0  0
 17 21  4  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03205

> <SMILES>
OC(=O)c1cc2c(n1)C1=C(C=C(N=C1C(=O)C2=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H5N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2H,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=BFXPAGBRVPZCLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69385248537884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.004590146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H5N2O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dioxo-4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.4877517168187331

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
329.1981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4328310823322292

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9416265228310863

> <JCHEM_PKA_STRONGEST_BASIC>
1.2387239584473162

> <JCHEM_POLAR_SURFACE_AREA>
171.81999999999996

> <JCHEM_REFRACTIVITY>
72.7748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrroloquinoline quinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrroloquinoline Quinone

$$$$


definition_checksum: 0478da8f238f5a5d92b1040ab4b2ab9b
format: sdf
definition:
  Mrv0541 02231216462D          

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

> <DATABASE_ID>
DB03206

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=LXBIFEVIBLOUGU-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.855197494585632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.885743183

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.04088285740109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906053630987142

> <JCHEM_PKA_STRONGEST_BASIC>
8.062727249499265

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
36.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-deoxynojirimycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxynojirimycin

$$$$


name: BSI
definition_checksum: 951a1ae892ccc03b0c644077b4fced6b
format: sdf
definition:
BSI
  Mrv0541 02231216462D          

 29 32  0  0  0  0            999 V2000
   -4.0865   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.3318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9431   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.0943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  1  0  0  0
  5 29  1  6  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 23 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03207

> <SMILES>
[H][C@@]1(CC2=C(CN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=BNVMUDXGABBWGP-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18946208277008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.103478791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-2-[(4-phenylbenzene)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.128155298666668

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
393.456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.345338467910375

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
106.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-2-(4-phenylbenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid

$$$$


definition_checksum: 67ab401e44f2547071d8b3fad4c8416f
format: sdf
definition:
  Mrv0541 02231216462D          

 67 72  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   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
    5.7158   -4.1250    0.0000 O   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   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
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 46 54  1  0  0  0  0
 42 55  1  0  0  0  0
 14 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03208

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41+/m1/s1

> <INCHI_KEY>
InChIKey=QJYNZEYHSMRWBK-MCFNNGFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
86.60600625081322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
940.118181196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H32O26

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxyphenyl)carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.990480200333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
940.6772

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8333341961662954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.434932913585429

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951582132848

> <JCHEM_POLAR_SURFACE_AREA>
444.18000000000006

> <JCHEM_REFRACTIVITY>
214.74689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxyphenyl)carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose

$$$$


definition_checksum: 9b1844c576951b4868ae8b331369de4f
format: sdf
definition:
  Mrv0541 02231216462D          

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

> <DATABASE_ID>
DB03209

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)

> <INCHI_KEY>
InChIKey=RYYCJUAHISIHTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.878864716825156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
157.012355599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.1811138146666667

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
157.0843

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.254794449695061

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1398324005378955

> <JCHEM_POLAR_SURFACE_AREA>
107.85999999999999

> <JCHEM_REFRACTIVITY>
29.703100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxonic Acid

> <SYNONYMS>
5-azaorotic acid; Allantoxanic acid; Oxonate

$$$$


name: AHC
definition_checksum: e6425c8f2a4228d861dee83d14765cc5
format: sdf
definition:
AHC
  Mrv0541 02231216462D          

 12 12  0  0  0  0            999 V2000
    0.8281    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    2.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03210

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

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

> <INCHI_KEY>
InChIKey=WXOHKMNWMKZMND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.457673310915442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-aminophenyl)propanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.44063353450287

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6144888958547168

> <JCHEM_PKA_STRONGEST_BASIC>
5.499107146362708

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
46.667

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminohydrocinnamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Aminohydrocinnamic Acid

$$$$


definition_checksum: caa5cea63f2cf24f6acd2dd224d37189
format: sdf
definition:
  Mrv0541 02231216462D          

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

> <DATABASE_ID>
DB03211

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)

> <INCHI_KEY>
InChIKey=UBLMBCUBDKMVMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.911235693824821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
164.023845288

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methylidene-4-oxobutyl)phosphonic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.023435074

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
164.0963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.287967588124063

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8049979062108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.473418956053736

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
36.2933

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylidene-4-oxobutylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-Formyl-but-3-Enyl)-Phosphonic Acid

$$$$


definition_checksum: cac786fbcb32e91d179483bac23db5b8
format: sdf
definition:
  Mrv0541 02231216462D          

 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  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  5  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
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  CHG  2   7  -1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03212

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4-/m1/s1

> <INCHI_KEY>
InChIKey=WZLURCXZSPTANB-BXXZVTAOSA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.46954441339878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
192.02700261

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C6H8O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5R)-2,3,5-trihydroxyhexanedioate

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.3991750916666663

> <ALOGPS_LOGS>
0.39

> <JCHEM_MASS>
192.1235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.681071367294184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9560701212600504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3049712396842983

> <JCHEM_POLAR_SURFACE_AREA>
140.95000000000002

> <JCHEM_REFRACTIVITY>
58.715500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-deoxyglucarate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxyglucarate

$$$$


definition_checksum: 2684a4e1de8340bc6bc34f227f428783
format: sdf
definition:
  Mrv0541 02231216472D          

 26 29  0  0  0  0            999 V2000
   -3.0047    3.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    2.1472    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  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
  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
 22 23  4  0  0  0  0
 15 23  4  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  2   3   1  26   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03213

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C(=O)c1nc2ccc(cc2n1)C(N)=[NH2+]

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64229373858646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
346.12905711

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C17H14N8O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-({5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}carbonyl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
1.7402474359999998

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
346.3461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.038149465747157

> <JCHEM_POLAR_SURFACE_AREA>
171.85000000000002

> <JCHEM_REFRACTIVITY>
116.9553

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone

$$$$


definition_checksum: b44079b502d5cb6444cbae5db13ef78d
format: sdf
definition:
  Mrv0541 02231216472D          

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

> <DATABASE_ID>
DB03214

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=RQVLGLPAZTUBKX-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.648578916563798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
101.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobut-3-enoic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-2.465184833932763

> <ALOGPS_LOGS>
0.39

> <JCHEM_MASS>
101.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.422371811189335

> <JCHEM_PKA_STRONGEST_BASIC>
8.952891990658918

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
24.9114

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vinylglycine

$$$$


definition_checksum: 680f580dce7d396c7e96dea357e49e30
format: sdf
definition:
  Mrv0541 02231216472D          

 12 12  0  0  1  0            999 V2000
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    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
    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  2  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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03215

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=LIZWYFXJOOUDNV-UHNVWZDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.173768951480472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
173.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.878829110875917

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MASS>
173.1665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.719722514111299

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.507377545314621

> <JCHEM_PKA_STRONGEST_BASIC>
11.326930457329537

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
38.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,5s)-5-Carboxymethylproline

$$$$


definition_checksum: c5894bf59ddc957ebf6d8825d389a43f
format: sdf
definition:
  Mrv0541 02231216472D          

 17 19  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03216

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1

> <INCHI_KEY>
InChIKey=RQPALADHFYHEHK-CHKWXVPMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.392559358540375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
233.091274621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R)-5-(6-amino-9H-purin-9-yl)cyclopent-3-ene-1,2-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.1525487483333334

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
233.2266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.734815101447637

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.188752546140861

> <JCHEM_PKA_STRONGEST_BASIC>
5.088973661203218

> <JCHEM_POLAR_SURFACE_AREA>
110.08000000000001

> <JCHEM_REFRACTIVITY>
61.4408

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine

$$$$


name: I59
definition_checksum: 2330d6825dc84a39136177fcd220a613
format: sdf
definition:
I59
  Mrv0541 02231216472D          

 17 18  0  0  0  0            999 V2000
   -1.5223   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.0239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3355    1.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.4364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.7320    0.0000 H   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
  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  6  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03217

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=AXIBZLYWMBUYRV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79636951431114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
238.039495352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1790880026666661

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
238.1764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.794143281153721

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2189186850154892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192319747088082

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
59.735499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxy(naphthalen-1-yl)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DPI59

$$$$


definition_checksum: 70b0201274898d43f3afa6568aced157
format: sdf
definition:
  Mrv0541 02231216472D          

 18 18  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   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   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
  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  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03218

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=UQKBNLXZEGBQAF-RLMOJYMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.404640702221005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
264.095750876

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.5655116396666666

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
264.2325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485000411372187

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.332492439823897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980249905107754

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
55.2673

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-N'-Beta-D-Glucopyranosyl Urea

$$$$


definition_checksum: d2552e14cc202f117d5da306fada4743
format: sdf
definition:
  Mrv0541 02231216472D          

 55 61  0  0  1  0            999 V2000
    6.8104    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 N   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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  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  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  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  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  1  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 39 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03219

> <SMILES>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2[C@@H]1O)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27-,28-,29-,30-,37+,38-,39-,40+/m0/s1

> <INCHI_KEY>
InChIKey=OQDCVONZQOVIMP-LFGWXRNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
81.78160777190512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
769.330955345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H51NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,8R,10S)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.045728340338344

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
769.8312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.557666178012065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81815772069047

> <JCHEM_PKA_STRONGEST_BASIC>
8.172997497098539

> <JCHEM_POLAR_SURFACE_AREA>
210.97999999999996

> <JCHEM_REFRACTIVITY>
194.21830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-deoxy-β-rhodomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-Deoxy-Beta-Rhodomycin

$$$$


name: FR6
definition_checksum: 2499fb7d1028980f3ce5bcdfe957916b
format: sdf
definition:
FR6
  Mrv0541 02231216472D          

 26 28  0  0  0  0            999 V2000
   -2.3837   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    0.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -0.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9155    0.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300    1.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  1  0  0  0
 10 24  1  0  0  0  0
 10 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03220

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC2=C1C=CC=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1

> <INCHI_KEY>
InChIKey=OODDZQQDDOVCFD-SCLBCKFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.265574846679485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.5483623053333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
323.3889

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880362191047418

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881193917020443

> <JCHEM_PKA_STRONGEST_BASIC>
3.527948670941501

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
93.41600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR233623

$$$$


name: AL7
definition_checksum: 034a93e0d3fa5e35f89d7f8017849f16
format: sdf
definition:
AL7
  Mrv0541 02231216472D          

 26 28  0  0  0  0            999 V2000
   -1.9984   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.9381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7288   -2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -0.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.1131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.5543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.7119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    0.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -1.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  1  0  0  0
  3 26  1  6  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03221

> <SMILES>
[H][C@]1(CN(C2=CC=CC(OC)=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=RMOXCYSVWCHXII-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14074741806963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.033032739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O5S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.47563950486830725

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
403.497

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.175319580733733

> <JCHEM_PKA_STRONGEST_BASIC>
6.723072107990655

> <JCHEM_POLAR_SURFACE_AREA>
118.8

> <JCHEM_REFRACTIVITY>
92.78279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL7099A

$$$$


definition_checksum: f64d8674223dc8e1cee5a2f2ba1ea0a8
format: sdf
definition:
  Mrv0541 02231216472D          

 30 32  0  0  1  0            999 V2000
    0.2442   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    3.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2809    4.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9206    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.7620    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.3659    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 15 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03222

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=SUYVUBYJARFZHO-DSYKOEDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49605671990116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
491.000830537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-5.319978350806691

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
491.1816

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3217816645442944

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8995337731748636

> <JCHEM_PKA_STRONGEST_BASIC>
5.008098223314263

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
94.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyadenosine 5'-Triphosphate

$$$$


definition_checksum: 39e7eb57f41b0fd7910c2d7ce735db44
format: sdf
definition:
  Mrv0541 02231216472D          

 21 21  0  0  1  0            999 V2000
   -0.7066   -2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3869    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    2.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6698    2.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    4.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.5619    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
  5  2  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  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  4  0  0  0  0
  8 18  4  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03223

> <SMILES>
C[N+](C)(C)[C@@H](CCc1ncc(C[C@H](N)C(O)=O)n1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,19,20,21)/p+1/t9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=JQTHSRDDMOFBHA-UWVGGRQHSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.687993695058992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
297.180089627

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C13H23N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-3-{4-[(2S)-2-amino-2-carboxyethyl]imidazol-2-yl}-1-carbamoylpropyl]trimethylazanium

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-7.801787111799611

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
297.3534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.51982238300939

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6622254712895383

> <JCHEM_PKA_STRONGEST_BASIC>
9.174996693974295

> <JCHEM_POLAR_SURFACE_AREA>
132.19

> <JCHEM_REFRACTIVITY>
87.93329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphthamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diphthamide

> <SYNONYMS>
2-(3-Carboxyamido-3-(Trimethylammonio)Propyl)Histidine

$$$$


definition_checksum: 33af500e1629c06ce66ff707e61a722a
format: sdf
definition:
  Mrv0541 02231216472D          

 43 50  0  0  1  0            999 V2000
    1.1989   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    3.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    3.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9900   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.7003    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1749    2.1749    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    2.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    4.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    6.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    7.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    6.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    4.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.7439    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 28 24  1  1  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 22 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03224

> <SMILES>
CC1=C2C=C3N4C(C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe]46N78)C(CCC(O)=O)=C5C)=C(C)\C3=C/O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15+,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1

> <INCHI_KEY>
InChIKey=FHUDUDXQVBEXIJ-LZJJCVEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.43080363553703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
620.172212287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H32FeN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
-0.6971393901781902

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
620.476

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.766825465594621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1573352791072766

> <JCHEM_PKA_STRONGEST_BASIC>
10.32689260466483

> <JCHEM_POLAR_SURFACE_AREA>
109.48

> <JCHEM_REFRACTIVITY>
169.6788000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-protoporphryn ix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Formyl-Protoporphryn Ix

$$$$


definition_checksum: e1cfba3c50abe6b97d973513e7aa6b88
format: sdf
definition:
  Mrv0541 02231216472D          

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

> <DATABASE_ID>
DB03225

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=UMQXPTSGLUXAQK-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.783494305936628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
203.082052606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11N2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.3620561130263362

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
203.2172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.151583135640177

> <JCHEM_PKA_STRONGEST_BASIC>
9.322507067336158

> <JCHEM_POLAR_SURFACE_AREA>
76.21000000000001

> <JCHEM_REFRACTIVITY>
54.694600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tryptophan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03225

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Tryptophan

$$$$


definition_checksum: 5d8d47669f5337f80c2d73aa64cb8c85
format: sdf
definition:
  Mrv0541 02231216472D          

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

> <DATABASE_ID>
DB03226

> <SMILES>
OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

> <INCHI_KEY>
InChIKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.60629709154685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
100.013599333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3F3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoroethan-1-ol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.4365191683333333

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MASS>
100.0398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.49132298566903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333495326068365

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.711399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoroethanol

$$$$


definition_checksum: 559a181f9ebd3e8b714f0ba71c84cbfd
format: sdf
definition:
  Mrv0541 02231216472D          

 22 23  0  0  1  0            999 V2000
    1.3222    5.5902    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
    0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   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
    2.7512    3.1152    0.0000 N   0  3  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    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 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
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03227

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9+,11+/m0/s1

> <INCHI_KEY>
InChIKey=DAYLJWODMCOQEW-WYOJIJJFSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.183521130609126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
335.06442701

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H16N2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-6.244347915138411

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
335.2271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.238873941546199

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.213206846274109

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2357236510352188

> <JCHEM_POLAR_SURFACE_AREA>
163.42

> <JCHEM_REFRACTIVITY>
71.70740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide Mononucleotide

$$$$


name: SN2
definition_checksum: 2fa6552f3ccc2ba2f34c9dfd773c5653
format: sdf
definition:
SN2
  Mrv0541 02231216472D          

 22 22  0  0  0  0            999 V2000
    0.5215   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.8205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6649    0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.8920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5215    2.4080    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -2.5420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.5420    0.0000 Cl  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 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  4  12  -1  16  -1  17   1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03228

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)

> <INCHI_KEY>
InChIKey=DQMALWRRERBILB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.581249232605472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.018474928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12Cl2N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.1408780356666677

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
351.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.291281477331449

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4856450037095716

> <JCHEM_POLAR_SURFACE_AREA>
137.97

> <JCHEM_REFRACTIVITY>
82.90100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide

$$$$


definition_checksum: 91c701c2b4f6a041b69adc13bb1706de
format: sdf
definition:
  Mrv0541 02231216472D          

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

> <DATABASE_ID>
DB03229

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.995994785498697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.4979975616666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
130.1418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528051095084082

> <JCHEM_PKA_STRONGEST_BASIC>
-9.662090237480372

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketoisocaproic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Oxo-4-Methylpentanoic Acid

$$$$


definition_checksum: d38dd148bd05284103882244a4ed7b73
format: sdf
definition:
  Mrv0541 02231216472D          

 26 28  0  0  1  0            999 V2000
   -7.2751    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.7832    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8297    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3806    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8007   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03230

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=XAMXMSZRQHPMRX-UFAOYGAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70092003384248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
389.110034531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N5O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.436389046757827

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
389.301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457192455479003

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9159307734769175

> <JCHEM_PKA_STRONGEST_BASIC>
4.988808153426726

> <JCHEM_POLAR_SURFACE_AREA>
175.07000000000002

> <JCHEM_REFRACTIVITY>
87.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Propylphosphate

$$$$


definition_checksum: f5e407ee97cf90f77e969f2ff14a3c42
format: sdf
definition:
  Mrv0541 02231216472D          

 36 40  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    5.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    6.5242    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  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03231

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC=CC(=C1)C(=O)NCC1=CC=CC=C1SC1=CC=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

> <INCHI_KEY>
InChIKey=IXDQOBDHBWEZOH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.158339917959616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
499.142658263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H21N7O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.9945000000000013

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
499.544

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.56708778315879

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.593085981718893

> <JCHEM_PKA_STRONGEST_BASIC>
-1.020031351450533

> <JCHEM_POLAR_SURFACE_AREA>
152.07

> <JCHEM_REFRACTIVITY>
152.63939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03231

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Benzyl]-Benzamide

$$$$


definition_checksum: 468d1d2e221acc2ec5a6bd5224ee8fdd
format: sdf
definition:
  Mrv0541 02231216472D          

 47 47  0  0  0  0            999 V2000
   12.8605   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 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
 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
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03232

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

> <INCHI_KEY>
InChIKey=VUNQJPPPTJIREN-CMAXTTDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.73086408456604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
638.542666862

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H70O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
15.016247418666664

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
639.0474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33350106421597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008584217695039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
218.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol

$$$$


definition_checksum: 23b4bfcdbd5d79f493f7c28e352c2b35
format: sdf
definition:
  Mrv0541 02231216472D          

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

> <DATABASE_ID>
DB03233

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=BQZMHQZNZNBJNF-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.171666604597107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
321.072586393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N3O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.3620174494585724

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
321.2237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.289637652554735

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2644653583012646

> <JCHEM_PKA_STRONGEST_BASIC>
9.1171898580866

> <JCHEM_POLAR_SURFACE_AREA>
151.42000000000002

> <JCHEM_REFRACTIVITY>
67.9424

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

$$$$


definition_checksum: 41c87d28df0bd101ece36c5711c7d10a
format: sdf
definition:
  Mrv0541 02231216482D          

 27 29  0  0  0  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    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
   -5.7158   -5.7750    0.0000 C   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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 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   -5.7750    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
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03234

> <SMILES>
CN(CC=C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3

> <INCHI_KEY>
InChIKey=YATCZCSDJCQNAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21087114195751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
419.088476978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H22BrNO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.521223430999999

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MASS>
420.342

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.526587368791407

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
117.09790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)prop-2-en-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone

$$$$


definition_checksum: fd37bb0cf65b2eb718bc69270f6aee34
format: sdf
definition:
  Mrv0541 02231216482D          

 37 39  0  0  1  0            999 V2000
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   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
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   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
    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
    7.8592   -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
    8.5737   -9.0750    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
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
M  CHG  2  33   1  34  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03235

> <SMILES>
NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C2)[N+]([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19-,20+,21-,23-/m1/s1

> <INCHI_KEY>
InChIKey=UEIGEWJJVQHIAX-ZFVIQDPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68739151955433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
527.259127807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H37N5O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-2.395387279

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
527.568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.03665852258565

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181441939901125

> <JCHEM_PKA_STRONGEST_BASIC>
10.174083340407506

> <JCHEM_POLAR_SURFACE_AREA>
206.79999999999998

> <JCHEM_REFRACTIVITY>
133.2329

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Alpha-Benzamide

$$$$


definition_checksum: 80caaf28240fc5968b0e9c672c8792de
format: sdf
definition:
  Mrv0541 02231216482D          

 13 12  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 N   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
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   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  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  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>
DB03236

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=ZTTQHTAQUGLWNQ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.52271140569973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
189.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(3-aminopropanamido)butanoic acid

> <ALOGPS_LOGP>
-3.62

> <JCHEM_LOGP>
-5.100777859279532

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
189.2123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.853675181654225

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.352113256757856

> <JCHEM_PKA_STRONGEST_BASIC>
9.40788060394044

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
46.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(3-aminopropanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid

$$$$


definition_checksum: c60d7949852d0c629379ee315432be52
format: sdf
definition:
  Mrv0541 02231216482D          

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  5  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
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  CHG  2   7  -1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03237

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1

> <INCHI_KEY>
InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.694627719914205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
190.011352546

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C6H6O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxy-5-oxohexanedioate

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.4547567023333332

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
190.1076

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3383843993566726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4970879331320455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.348200381892739

> <JCHEM_POLAR_SURFACE_AREA>
137.79000000000002

> <JCHEM_REFRACTIVITY>
57.85790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-5-oxohexanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dihydroxy-5-Oxo-Hexanedioate

$$$$


definition_checksum: b3401096a159e9c7dfc2403163eb9488
format: sdf
definition:
  Mrv0541 02231216482D          

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

> <DATABASE_ID>
DB03238

> <SMILES>
NC1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

> <INCHI_KEY>
InChIKey=KQOIBXZRCYFZSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.502801422758209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
129.039005575

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5F2N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-difluoroaniline

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.4297237346666665

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
129.1074

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0458776162337813

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
31.191200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-difluoroaniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Difluoroaniline

$$$$


name: P28
definition_checksum: 3799b291adaefed64f57b35f5f758963
format: sdf
definition:
P28
  Mrv0541 02231216482D          

 30 31  0  0  0  0            999 V2000
    2.8634   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -2.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2923   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4235    0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.1523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7200    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8634    0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    2.1523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4344    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.0932    0.0000 H   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 16  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 30  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  4  20   1  22  -1  26   1  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03239

> <SMILES>
[H][C@@](CC1=CC=C(OC2=CC(=C(O)C(=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)(NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=VZSQTOXQXPKQJX-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92199529759563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
405.080829093

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N3O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.9731518959999998

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
405.3157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8751705203903986

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9619702858038197

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4776778936698198

> <JCHEM_POLAR_SURFACE_AREA>
187.49999999999997

> <JCHEM_REFRACTIVITY>
97.43119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3',5'-Dinitro-N-Acetyl-L-Thyronine

$$$$


definition_checksum: 2a7ab2ebe240b51217ea8964d9a6117d
format: sdf
definition:
  Mrv0541 02231216482D          

 17 18  0  0  1  0            999 V2000
    1.8500    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03240

> <SMILES>
N[C@@H](CN1C2=C(CCC2)C(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=VSGUEKZRMJVQOH-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.735421749312856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
239.090605919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.343251458190551

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MASS>
239.2279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.297339335948765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9194953254057907

> <JCHEM_PKA_STRONGEST_BASIC>
8.474158645678132

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
57.54370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{2,4-dioxo-3H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid

$$$$


definition_checksum: ba6f94eb1c42a7cac2a8541bca6cca1b
format: sdf
definition:
  Mrv0541 02231216482D          

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

> <DATABASE_ID>
DB03241

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=TZJGKUCHNFFHGN-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.526737669065596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
115.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminohexanal

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6743321579999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MASS>
115.1735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.461733130093688

> <JCHEM_PKA_STRONGEST_BASIC>
8.088330534314773

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
33.2979

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-aminohexanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-1-Carbonyl Pentane

$$$$


definition_checksum: 615c9f3c9185fe368ca54a902858ca34
format: sdf
definition:
  Mrv0541 02231216482D          

 19 20  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03242

> <SMILES>
NC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=MIAKOEWBCMPCQR-RMPHRYRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.491417033836928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
271.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.4273135529999994

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
271.2665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091450620052

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2001417763343

> <JCHEM_PKA_STRONGEST_BASIC>
4.742512745629462

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
64.88369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-Aminophenyl-Alpha-D-Galactopyranoside

$$$$


definition_checksum: 939a08bc30dda620493a107731c9fd51
format: sdf
definition:
  Mrv0541 02231216482D          

  9  9  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03243

> <SMILES>
[NH3+]CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1

> <INCHI_KEY>
InChIKey=IIFVWLUQBAIPMJ-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.741925859143429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
126.071902498

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H9FN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-fluorophenyl)methanaminium

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
1.2417161883333332

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
126.1515

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.4350156628564

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
46.04060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluorobenzylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Fluorobenzylamine

$$$$


definition_checksum: d93f2152601ba22910055492b4276257
format: sdf
definition:
  Mrv0541 02231216482D          

 15 15  0  0  1  0            999 V2000
   -1.2957   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.7179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1333   -2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -3.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -3.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -0.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.7179    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  6  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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03244

> <SMILES>
CC(C)C[C@@H](N1C=C(CN)N=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=IAMZCZOWEDXWHW-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319270026169793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.127325776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.7362768853501884

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
212.2489

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4924691063141178

> <JCHEM_PKA_STRONGEST_BASIC>
8.244084769839096

> <JCHEM_POLAR_SURFACE_AREA>
94.03

> <JCHEM_REFRACTIVITY>
65.5217

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[4-(aminomethyl)-1,2,3-triazol-1-yl]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid

$$$$


definition_checksum: b20c498b14f8601a9175349733486fa9
format: sdf
definition:
  Mrv0541 02231216482D          

 56 58  0  0  1  0            999 V2000
    1.5134    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.0498    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6487    0.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.9749    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2518    0.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    0.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8631   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.5868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1094    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9332    0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8038    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    2.1265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    1.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -1.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -2.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -2.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -4.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6663   -0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    0.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    1.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    0.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    1.1247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8011   -0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4498    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1849    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3037    1.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  RAD  1  54   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03245

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1

> <INCHI_KEY>
InChIKey=LXDJZADOCCLHJS-NEQUNHHKSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16132197576266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
883.149976428

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H42N8O19P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.84

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
883.629

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8238756080826746

> <JCHEM_PKA_STRONGEST_BASIC>
4.955173672027169

> <JCHEM_POLAR_SURFACE_AREA>
420.1399999999999

> <JCHEM_REFRACTIVITY>
187.80840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-4-Nitrobutyryl-Coa

$$$$


definition_checksum: d1c7e11eb419fd56ee8de5d387a55ad3
format: sdf
definition:
  Mrv0541 02231216482D          

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

> <DATABASE_ID>
DB03246

> <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-KLVWXMOXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.529920369769698

> <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>
(2S,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>
β-L-arabinofuranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-L-Arabinose

$$$$


definition_checksum: 6a62d414bae0dfc2bbe85e4adb2c015e
format: sdf
definition:
  Mrv0541 02231216482D          

 31 33  0  0  1  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  9 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03247

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12-,14-/m1/s1

> <INCHI_KEY>
InChIKey=FVTCRASFADXXNN-YRGRVCCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46898147245824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
456.104614802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N4O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.1982644915731195

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
456.3438

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.386550650873152

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5655322373257148

> <JCHEM_PKA_STRONGEST_BASIC>
0.6840941658354175

> <JCHEM_POLAR_SURFACE_AREA>
201.57999999999998

> <JCHEM_REFRACTIVITY>
107.14129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Riboflavin Monophosphate

$$$$


definition_checksum: f9c306df4c774fd239a307509e383ea7
format: sdf
definition:
  Mrv0541 02231216482D          

 11 10  0  0  1  0            999 V2000
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  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
  3  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>
DB03248

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=OETAGSCBSKODFW-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.377494877260844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
184.013674532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.07287315433333336

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
184.0844

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8250785290997387

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1440302270512959

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
34.236700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(phosphonooxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Phosphonooxy)Butanoic Acid

$$$$


definition_checksum: e88f141c882444f161380f90df4f0e2f
format: sdf
definition:
  Mrv0541 02231216482D          

 23 24  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   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
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03249

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9+,11+/m0/s1

> <INCHI_KEY>
InChIKey=MCXXETKRWYMFCI-WYOJIJJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.560074979364174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
350.087902106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N2O8P

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.33051293966666717

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
350.2616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.322537797058494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.296911307475587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.874573740693522

> <JCHEM_POLAR_SURFACE_AREA>
134.63

> <JCHEM_REFRACTIVITY>
75.86609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate

$$$$


name: TH1
definition_checksum: 6ec031aeaabdcc63614570df5d89e189
format: sdf
definition:
TH1
  Mrv0541 02231216482D          

 26 28  0  0  0  0            999 V2000
   -1.3879   -0.8717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8004   -1.5862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3879   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.5862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -0.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8629   -0.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8004   -0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.5391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -1.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -2.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.1572    0.0000 H   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
  1 12  1  1  0  0  0
  1 22  1  6  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 23  1  1  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 24  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 26  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03250

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=WGJFWQVWYRZPEP-KABOQKQYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.92978351027212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
311.082743349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.09492791933333347

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
311.353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.339761311897043

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458929540611994

> <JCHEM_PKA_STRONGEST_BASIC>
1.6372557755666513

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
74.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole

$$$$


name: RWJ
definition_checksum: 14eaa96580580ff68397396217f5fb12
format: sdf
definition:
RWJ
  Mrv0541 02231216482D          

 28 30  0  0  0  0            999 V2000
   -1.5474   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8329   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    0.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    2.1355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -0.5064    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  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  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
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03251

> <SMILES>
[H][C@@](CCCNC(N)=N)(NC(=O)C1CCCC1)C(=O)C1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=NQABUEUFRXDDFI-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.391311164699665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
387.172895759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]cyclopentanecarboxamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.9905693339808288

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
387.499

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.498960879609236

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.681305470487604

> <JCHEM_PKA_STRONGEST_BASIC>
11.804553386448925

> <JCHEM_POLAR_SURFACE_AREA>
120.96

> <JCHEM_REFRACTIVITY>
114.3331

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RWJ-51084

$$$$


definition_checksum: c346a96bf1e8f199a584c5f746a275f5
format: sdf
definition:
  Mrv0541 02231216482D          

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

> <DATABASE_ID>
DB03252

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.008666171598605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.76

> <JCHEM_LOGP>
-3.2145347205442243

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
146.1876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7382862451336982

> <JCHEM_PKA_STRONGEST_BASIC>
10.28806162304154

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Lysine

$$$$


definition_checksum: 948544e116100f597990f88644b579b5
format: sdf
definition:
  Mrv0541 02231216482D          

  7  7  0  0  1  0            999 V2000
   -0.1467    2.3518    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
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03253

> <SMILES>
NC[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1

> <INCHI_KEY>
InChIKey=AUKXFNABVHIUAC-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.935056653625466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
100.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pyrrolidin-2-ylmethanamine

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.5242977436666667

> <ALOGPS_LOGS>
0.63

> <JCHEM_MASS>
100.1622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.970714008988995

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
29.8544

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-pyrrolidin-2-ylmethanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-Pyrrolidin-2-Ylmethylamine

$$$$


definition_checksum: 2678776faf6f370e81d5bd5d41d55ec4
format: sdf
definition:
  Mrv0541 02231216492D          

 11 12  0  0  0  0            999 V2000
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03254

> <SMILES>
c1ncc(n1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17556900411984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
143.060923234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-phenylimidazole

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.753936841

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
143.1653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2970480726253775

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
43.143499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenyl-1h-imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Phenyl-1h-Imidazole

$$$$


definition_checksum: e21f955b749fb7687098adf98f3a9032
format: sdf
definition:
  Mrv0541 02231216492D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.8579    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  7 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03256

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=VVIAGPKUTFNRDU-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03241961419991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
473.165896125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N7O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.8975205784558993

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
473.4393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7631045615370127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2757192798576944

> <JCHEM_PKA_STRONGEST_BASIC>
2.9404495273574884

> <JCHEM_POLAR_SURFACE_AREA>
215.54999999999995

> <JCHEM_REFRACTIVITY>
126.46199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Formyl-5,6,7,8-Tetrahydrofolate

$$$$


name: ABW
definition_checksum: 860476308394dd71f2fcc92c02a43ec1
format: sdf
definition:
ABW
  Mrv0541 02231216492D          

 25 25  0  0  0  0            999 V2000
   -0.2295   -1.2780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4379   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1054   -1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0254   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1524    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.0694    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 18  1  1  0  0  0
  1 22  1  6  0  0  0
  2  3  1  0  0  0  0
  2 13  1  6  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 13  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03257

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=MUJPWSPVNZGJOW-WRWGMCAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.72617575724199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.152537473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxycarbonyl)oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4971475723333334

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
301.3355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.450319459305902

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.885983409366056

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26862329694238285

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
72.3946

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxycarbonyl)oxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid

$$$$


definition_checksum: 33e99f3d510a8029a0883000697867ad
format: sdf
definition:
  Mrv0541 02231216492D          

 28 29  0  0  1  0            999 V2000
   -1.3380   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4083    3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    3.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0278    4.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    3.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6119    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    3.9995    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.4533    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0573    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    3.9995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    2.7665    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  1  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  6  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
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03258

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=RGWHQCVHVJXOKC-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.292510539161356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
466.989597149

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N3O13P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-3.6348026734444794

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
467.1569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5373176439976692

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9467410634091911

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05006454094108903

> <JCHEM_POLAR_SURFACE_AREA>
247.96999999999994

> <JCHEM_REFRACTIVITY>
85.6528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine-5'-Triphosphate

$$$$


name: BP6
definition_checksum: 77a66f5fadc958bb7805c0e3ac57e597
format: sdf
definition:
BP6
  Mrv0541 02231216492D          

 16 17  0  0  0  0            999 V2000
   -0.1552   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.5150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5150    0.0000 Cl  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
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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 15  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 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03259

> <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H

> <INCHI_KEY>
InChIKey=MCZUCSAAGDCHHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.63572768602338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.990134914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,6-dichlorophenyl)benzene-1,2-diol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.221429887333333

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
255.097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.377320792223191

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.91559314554045

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3069199516159715

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
64.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,6-dichlorophenyl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',6'-Dichloro-Biphenyl-2,6-Diol

$$$$


definition_checksum: d2c0155aec0220dfd42b4549021a8d6e
format: sdf
definition:
  Mrv0541 02231216492D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03260

> <SMILES>
NCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2

> <INCHI_KEY>
InChIKey=NAQMVNRVTILPCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.175615887204192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
116.131348522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,6-diamine

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.04401706599999997

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
116.2046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.506527191962237

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
36.5806

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-diaminohexane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-Diaminohexane

$$$$


name: INQ
definition_checksum: 948cfefa648762a4341eba8e34ffbfa9
format: sdf
definition:
INQ
  Mrv0541 02231216492D          

 29 32  0  0  0  0            999 V2000
   -3.6807    0.5107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.1781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.3357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -1.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    1.3357    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
  1  4  1  0  0  0  0
  1 29  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
  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
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03262

> <SMILES>
NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)N(C(CN1CCOCC1)=C2)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)

> <INCHI_KEY>
InChIKey=PZLYYZPXSSNGJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.46006052949881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
457.043597425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O6S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0215628873333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
457.544

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.400475084837307

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.116406889402425

> <JCHEM_PKA_STRONGEST_BASIC>
4.313274583848673

> <JCHEM_POLAR_SURFACE_AREA>
130.24

> <JCHEM_REFRACTIVITY>
108.91810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

$$$$


definition_checksum: 41d68570d398b81c4b494c39233b49a3
format: sdf
definition:
  Mrv0541 02231216492D          

 23 24  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  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 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
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03263

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=VDQIIPZYLPYPNM-SYQMOTIOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67691021443935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
358.093367614

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.392244044666667

> <ALOGPS_LOGS>
0.08

> <JCHEM_MASS>
358.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41148182605598

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.289908390653183

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9606253068911377

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
74.68749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiocellobiose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocellobiose

$$$$


definition_checksum: 7dcbd714827fd296c31c3bd7a344d7dd
format: sdf
definition:
  Mrv0541 02231216492D          

 61 63  0  0  1  0            999 V2000
  -23.1060    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4091    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6783    6.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9814    6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2506    6.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5537    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8228    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1260    6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3951    6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6982    6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9674    6.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2705    6.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3045    5.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5396    6.3857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8428    5.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1119    6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4150    5.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6842    6.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6502    7.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9873    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2565    6.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5596    5.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287    6.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947    6.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319    5.7086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1658    4.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    6.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183    5.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7837    6.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    6.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733    6.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424    6.4151    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8597    5.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    7.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    6.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    6.3562    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2563    5.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    7.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    5.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    5.8558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9232    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    5.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8385    4.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5343    4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    5.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2730    4.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    4.7932    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    5.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    5.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    5.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    5.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    6.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    7.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    7.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    7.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    6.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    6.4544    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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  6  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 43 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03264

> <SMILES>
CCCCCCCCCCCC(=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/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26+,27-,28+,32+/m0/s1

> <INCHI_KEY>
InChIKey=YMCXGHLSVALICC-ZEAOYFJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
92.45157676729697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
949.282273691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H58N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-2.2735570379663548

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
949.837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
218.24390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecyl-Coa

$$$$


definition_checksum: 9cca337346042dae2fb5355f559b195d
format: sdf
definition:
  Mrv0541 02231216492D          

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

> <DATABASE_ID>
DB03266

> <SMILES>
O=CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

> <INCHI_KEY>
InChIKey=SXRSQZLOMIGNAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.3285005695023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedial

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.271146807

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
100.1158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.168588852652604

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.478455628657766

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64356059914952

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
26.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanedial

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentanedial

$$$$


name: TSX
definition_checksum: f09e90fbc89531de8ac0808ff454d737
format: sdf
definition:
TSX
  Mrv0541 02231216492D          

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    3.0492   -0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -0.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9058   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8388    1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    3.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  2  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 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
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03267

> <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)

> <INCHI_KEY>
InChIKey=XFOWZKUTPKXWIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91071355986683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.195739691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.4809420983333332

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
395.4549

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.484137700190356

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.858989313033043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6904246812931224

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
111.9964

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-7H-purin-8-yl]methyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

$$$$


definition_checksum: 9393be7a56ec457fe88a989fa5731865
format: sdf
definition:
  Mrv0541 02231216492D          

 41 44  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2608    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  2  0  0  0  0
  7 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 31 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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 26 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03268

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(C(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/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29+/m1/s1

> <INCHI_KEY>
InChIKey=WKTQBTSOHBKBRW-WDYNHAJCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.81500084837592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
555.236935803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H33N3O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.235694085333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
555.6209

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.052181246970394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.152692343429023

> <JCHEM_PKA_STRONGEST_BASIC>
-1.429076294569791

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
154.45549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU82197

$$$$


definition_checksum: 0ea1e67980d966dba6e5dd40848f181e
format: sdf
definition:
  Mrv0541 02231216492D          

 22 23  0  0  1  0            999 V2000
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   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
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 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03269

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8+,9+,10+,11-,12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=RBZIIHWPZWOIDU-IJZUXERNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.056806599473234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
321.142366717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H23NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-4.072887565333334

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
321.3236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.656803755642827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.306118515623131

> <JCHEM_PKA_STRONGEST_BASIC>
6.731617803432772

> <JCHEM_POLAR_SURFACE_AREA>
162.87

> <JCHEM_REFRACTIVITY>
72.77579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03269

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5,6-Enyl)Amino)Fructose

$$$$


definition_checksum: 98ffe802d6d498f6aadc002cd315bad0
format: sdf
definition:
  Mrv0541 02231216492D          

 12 12  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03270

> <SMILES>
NS(=O)(=O)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=RVVVGGCOFWWDEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.838972020931267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.000905509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5F2NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-difluorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.8646804583333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
193.171

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.359438729578308

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
38.6487

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-difluorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Difluorobenzenesulfonamide

$$$$


definition_checksum: 2f4b8e43c807328066e8fc3a0caaeca8
format: sdf
definition:
  Mrv0541 02231216492D          

 17 18  0  0  1  0            999 V2000
   -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  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 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
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03271

> <SMILES>
C[C@@H](O)[C@@H](O)C1=NC2=C(NC1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1

> <INCHI_KEY>
InChIKey=FEMXZDUTFRTWPE-AWFVSMACSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.113427911486102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
239.101839307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.947500499333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
239.2312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.702764152834801

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.809058275672374

> <JCHEM_PKA_STRONGEST_BASIC>
3.669805135971821

> <JCHEM_POLAR_SURFACE_AREA>
132.32999999999998

> <JCHEM_REFRACTIVITY>
68.31329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydro-L-biopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydro-L-Biopterin

$$$$


definition_checksum: 780402fb55148f723f7339b8abc76eda
format: sdf
definition:
  Mrv0541 02231216492D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 O   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -1.2125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.6829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -2.2521    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  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
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03272

> <SMILES>
CN1N=C(C(Br)=C1C(F)(F)F)C1=CC(C(O)=O)=C(Cl)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=YNMHKERYELPEEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.915823127956806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.92373062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6BrClF4N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.405113312666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
401.539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1118765775505683

> <JCHEM_PKA_STRONGEST_BASIC>
0.44348395141131186

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
85.47700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol

$$$$


definition_checksum: 53532fdd81671ac5bc00ca563a07cffb
format: sdf
definition:
  Mrv0541 02231216492D          

 19 21  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03273

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m0/s1

> <INCHI_KEY>
InChIKey=MIAZJCOESMXYNJ-AYPRXHQESA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.270283548937428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
265.081103865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.4757876973333335

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
265.2254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.531268353757664

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713761199381008

> <JCHEM_PKA_STRONGEST_BASIC>
4.986559391496448

> <JCHEM_POLAR_SURFACE_AREA>
136.38

> <JCHEM_REFRACTIVITY>
62.42890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-oxo-adenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Oxo-Adenosine

$$$$


definition_checksum: 7b10cfde755b35f4c87827621e3cca1b
format: sdf
definition:
  Mrv0541 02231216492D          

 15 16  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03274

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8+/m1/s1

> <INCHI_KEY>
InChIKey=FDCFKLBIAIKUKB-CHKWXVPMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.19660018371392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.4676941119999997

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MASS>
212.2026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.091576401055804

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705742647755976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2031449086442025

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
49.5112

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-5'dideoxyuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-5'dideoxyuridine

$$$$


definition_checksum: be174981d01ce2e0251e7ce23f78f1fe
format: sdf
definition:
  Mrv0541 02231216492D          

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

> <DATABASE_ID>
DB03275

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=YEDNBEGNKOANMB-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.747659821034418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
120.035733578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-sulfanylpropanamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.4212043827229524

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
120.173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.555801381427397

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981607507583872

> <JCHEM_PKA_STRONGEST_BASIC>
8.08176104064077

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
30.0458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-sulfanylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Mercapto-Propionamide

$$$$


definition_checksum: fbbc2875da4868d08d3ad60395547cd7
format: sdf
definition:
  Mrv0541 02231216492D          

 49 53  0  0  1  0            999 V2000
   -0.6248  -12.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755  -11.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484  -11.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569  -10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -9.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3048  -10.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292  -10.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698  -10.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -9.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7904  -10.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320  -11.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360  -11.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -9.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -8.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -8.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -8.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -7.3147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9958   -6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -7.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -7.4284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9034   -8.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -8.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -9.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -9.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -6.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540   -7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -6.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -5.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161   -5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -5.9361    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9768   -6.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -5.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -6.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -6.0497    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
  9 14  1  1  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  1  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
 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
 29 38  1  0  0  0  0
 33 38  1  0  0  0  0
 19 39  1  1  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03276

> <SMILES>
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@H](CNC1=O)CC1=CC=CC2=CC=CC=C12)C1=CC=C(C=C1)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1

> <INCHI_KEY>
InChIKey=RHYFMOCFCFUTNH-GZNVFMSSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
71.18179318817032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
688.302586326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H45N4O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(10R,14S,18S)-18-(carbamoylmethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}methyl)phosphonic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5796857103333326

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MASS>
688.7496

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.227323522906438

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.738413191371512

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2099300643209866

> <JCHEM_POLAR_SURFACE_AREA>
187.91999999999996

> <JCHEM_REFRACTIVITY>
186.90879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(10R,14S,18S)-18-(carbamoylmethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid

$$$$


definition_checksum: 546602b23dd16d8be88d1372c615b69f
format: sdf
definition:
  Mrv0541 02231216502D          

 34 36  0  0  1  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  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
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  1  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   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  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
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  6  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03277

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=FYGDTMLNYKFZSV-BYLHFPJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.45777385866399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
504.169034976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O16

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MASS>
504.4371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.96130612207531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.75000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cellotriose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amylotriose

$$$$


definition_checksum: 8d8ca168ea345f58da5709722ea3f1c3
format: sdf
definition:
  Mrv0541 02231216502D          

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

> <DATABASE_ID>
DB03278

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1

> <INCHI_KEY>
InChIKey=UNXHWFMMPAWVPI-IMJSIDKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.624074279377824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
122.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.4693489646666666

> <ALOGPS_LOGS>
0.98

> <JCHEM_MASS>
122.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.285181811808233

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.044993073077713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973906601202132

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
26.478599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-treitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Treitol

$$$$


definition_checksum: 1449d1b99963748dfb801c68500c9b02
format: sdf
definition:
  Mrv0541 02231216502D          

 35 36  0  0  1  0            999 V2000
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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   -1.2375    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
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03279

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16+,17-,18+,19+,20-,21+,22+,23+,24+/m0/s1

> <INCHI_KEY>
InChIKey=NLEBIOOXCVAHBD-DAMKUWBJSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
57.470393301684865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
510.304012314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H46O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.8201999746666674

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
510.6154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486202997409407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939975979773822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
123.76950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl-α-D-maltoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecyl-Alpha-D-Maltoside

$$$$


definition_checksum: 5cfdb78390daa9881618af0b2d669131
format: sdf
definition:
  Mrv0541 02231216502D          

 55 59  0  0  1  0            999 V2000
  -15.9131    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4282    4.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6077    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1228    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3023    4.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8898    4.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0829    4.7824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4698    5.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9966    3.9619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2822    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5677    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4407    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2657    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8368    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5828    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9789    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7250    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    3.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2404    3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1008    2.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7653    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    4.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    4.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7503    3.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4584    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9735    2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2789    3.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7638    3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5843    3.8945    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  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 50  1  0  0  0  0
  5 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03280

> <SMILES>
CC1=CN([C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12-,14+,15-,19-/m1/s1

> <INCHI_KEY>
InChIKey=JCFDSPQTEMXXLO-MZWJRZEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
69.53624367974564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
891.008112861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30N7O23P5

> <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](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)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>
0.44

> <JCHEM_LOGP>
-8.392759202187843

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
891.3541

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1832426728753918

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4180819930953299

> <JCHEM_PKA_STRONGEST_BASIC>
5.000029827275157

> <JCHEM_POLAR_SURFACE_AREA>
440.05999999999995

> <JCHEM_REFRACTIVITY>
169.19310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate

$$$$


