Mrv1909 12151906002D          

 32 35  0  0  0  0            999 V2000
   -1.1046   -0.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.8610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4923    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    0.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -3.7065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -2.0521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -1.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -1.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    2.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    3.7085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13 16  2  0  0  0  0
  3  4  1  0  0  0  0
 14 17  2  0  0  0  0
 17  1  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  1  1  0  0  0  0
  3 21  1  1  0  0  0
 10 11  2  0  0  0  0
 21 22  2  0  0  0  0
 11  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
  9 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  6 13  1  0  0  0  0
 20 27  2  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  2  0  0  0  0
  2  3  1  0  0  0  0
 29 30  1  0  0  0  0
 13 15  2  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  7  8  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12649

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=NS(=O)(=O)C1=CC=C(Cl)C=C1)N1C[C@@H](C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1

> <INCHI_KEY>
AXJQVVLKUYCICH-OAQYLSRUSA-N

> <FORMULA>
C23H20Cl2N4O2S

> <MOLECULAR_WEIGHT>
487.4

> <EXACT_MASS>
486.0684025

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.879939582357721e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
49.53788952201633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-N'-(4-chlorobenzenesulfonyl)-3-(4-chlorophenyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.160964849666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.749496335913753

> <JCHEM_PKA_STRONGEST_BASIC>
1.5971424735345192

> <JCHEM_POLAR_SURFACE_AREA>
74.13

> <JCHEM_REFRACTIVITY>
127.44630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclerastide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12649

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ibipinabant

> <SYNONYMS>
Ibipinabant; Ibipinabantum

$$$$