Mrv1652301121721432D          

 39 42  0  0  1  0            999 V2000
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    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9001   -0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    0.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    1.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595    0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    2.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0323   -2.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002162

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.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.CH4O3S/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;1-5(2,3)4/h1-11,14,18,23H,12,15-17H2,(H,27,28);1H3,(H,2,3,4)/t23-;/m1./s1

> <INCHI_KEY>
GQZSWQUMYWWKTN-GNAFDRTKSA-N

> <FORMULA>
C26H27N5O5S3

> <MOLECULAR_WEIGHT>
585.71

> <EXACT_MASS>
585.117432511

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <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; methanesulfonic acid

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002162

> <NAME>
BMS-214662 mesylate

> <DRUG_DRUGBANK_ID>
DB12234

> <DRUG_NAME>
BMS-214662

> <CAS_NUMBER>
474010-58-7

> <UNII>
CY68RYB4QI

$$$$