Mrv0541 05041401002D          

 35 39  0  0  1  0            999 V2000
    5.7904   -3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -3.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -3.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -2.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.8772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.2692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  6  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 21  2  0  0  0  0
 25  7  2  0  0  0  0
 26 13  3  0  0  0  0
 27 14  1  0  0  0  0
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 28 18  1  0  0  0  0
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 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
 33 10  1  0  0  0  0
 33 25  1  0  0  0  0
 34 25  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  2  0  0  0  0
 34 32  2  0  0  0  0
 23 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12234

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC=CC=C2)CN(CC2=CN=CN2)C2=C(CN1S(=O)(=O)C1=CC=CS1)C=C(C=C2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O2S2/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)/t23-/m1/s1

> <INCHI_KEY>
OLCWFLWEHWLBTO-HSZRJFAPSA-N

> <FORMULA>
C25H23N5O2S2

> <MOLECULAR_WEIGHT>
489.612

> <EXACT_MASS>
489.129316385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.28946704508767684

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70680044880871

> <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

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.089060473

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.605025166005708

> <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>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12234

> <SECONDARY_ACCESSION_NUMBERS>
DB06509

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-214662

> <SALTS>
BMS-214662 hydrochloride; BMS-214662 mesylate

$$$$