Mrv1909 02092017212D          

 27 28  0  0  0  0            999 V2000
   -0.7429    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    2.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -0.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.8661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7014   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -3.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  2  9  1  0  0  0  0
 18 19  2  0  0  0  0
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  4  5  1  0  0  0  0
 10 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
  9 12  2  0  0  0  0
  6  1  1  0  0  0  0
 10 13  1  0  0  0  0
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  1  2  2  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 21 23  1  0  0  0  0
  5  7  1  0  0  0  0
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  3  4  2  0  0  0  0
 20 24  1  0  0  0  0
 15 16  1  0  0  0  0
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  7  8  1  0  0  0  0
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 16 17  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07556

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)[C@H](C(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1

> <INCHI_KEY>
BSIZUMJRKYHEBR-QGZVFWFLSA-N

> <FORMULA>
C18H23N3O5S

> <MOLECULAR_WEIGHT>
393.457

> <EXACT_MASS>
393.135841551

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01275214924360166

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17193845320503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4998765726666674

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.754762951881336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.709732730609344

> <JCHEM_PKA_STRONGEST_BASIC>
4.8080986786943045

> <JCHEM_POLAR_SURFACE_AREA>
108.83

> <JCHEM_REFRACTIVITY>
100.0891

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CGS-27023

> <SALTS>
CGS-27023 hydrochloride

$$$$