CMW
  Mrv0541 02241213302D          

 24 25  0  0  0  0            999 V2000
  -12.4524   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4524   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1669   -0.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8813   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8813   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5958   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8800   -0.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07572

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCOC(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

> <INCHI_KEY>
ITYCDQJBLCTIID-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007083314511903466

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30745436009471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.8173837286666665

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770544874844825

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.401922212087989

> <JCHEM_PKA_STRONGEST_BASIC>
4.877231757934517

> <JCHEM_POLAR_SURFACE_AREA>
97.38999999999999

> <JCHEM_REFRACTIVITY>
91.43790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07572

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

$$$$