Mrv1652301121721432D          

 35 38  0  0  1  0            999 V2000
    3.0916   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6711   -0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    0.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    2.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -2.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -1.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    0.0000    0.0000 Cl  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
  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  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  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 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
 22 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  3  0  0  0  0
 10 29  1  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
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002163

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=S(=O)(N1CC2=CC(=CC=C2N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C#N)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O2S2.ClH/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;/h1-11,14,18,23H,12,15-17H2,(H,27,28);1H/t23-;/m1./s1

> <INCHI_KEY>
LBPFLNDUCNNGPS-GNAFDRTKSA-N

> <FORMULA>
C25H24ClN5O2S2

> <MOLECULAR_WEIGHT>
526.07

> <EXACT_MASS>
525.1059951

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.80973405514307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-benzyl-1-[(1H-imidazol-5-yl)methyl]-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile hydrochloride

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.089060473

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60502516600571

> <JCHEM_PKA_STRONGEST_BASIC>
6.6100197065630475

> <JCHEM_POLAR_SURFACE_AREA>
93.09

> <JCHEM_REFRACTIVITY>
133.55149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-benzyl-1-(3H-imidazol-4-ylmethyl)-4-(thiophene-2-sulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002163

> <NAME>
BMS-214662 hydrochloride

> <DRUG_DRUGBANK_ID>
DB12234

> <DRUG_NAME>
BMS-214662

> <CAS_NUMBER>
195981-08-9

> <UNII>
2ZRT8VWQ9J

$$$$