Mrv1909 12201922442D          

 26 27  0  0  0  0            999 V2000
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   -0.9406   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3695    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6551   -1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2027    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    0.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6709    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.3396    0.0000 C   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
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  7 10  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13523

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(C(=O)NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)

> <INCHI_KEY>
RYJXBGGBZJGVQF-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.46

> <EXACT_MASS>
383.151492091

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8534212154218949

> <JCHEM_AVERAGE_POLARIZABILITY>
39.874992004532665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.5537092966666664

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.196683029584628

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059301611549362

> <JCHEM_PKA_STRONGEST_BASIC>
7.768143723894743

> <JCHEM_POLAR_SURFACE_AREA>
110.96

> <JCHEM_REFRACTIVITY>
99.51039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Veralipride

> <SYNONYMS>
Veraliprida; Veralipride; Veralipridum

> <INTERNATIONAL_BRANDS>
Agradil; Agreal

$$$$