Mrv1572004221605052D          

 32 36  0  0  1  0            999 V2000
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6363   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.8628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -2.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 23 28  1  6  0  0  0
 28 24  2  0  0  0  0
 29  1  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 24 30  1  4  0  0  0
 31 25  2  0  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018726

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(N=C(O)C2=CC3=CC=CC=C3N2)N=C(C2=CC=CC=C2)C2=CC=CC=C2N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1

> <INCHI_KEY>
NFHRQQKPEBFUJK-HSZRJFAPSA-N

> <FORMULA>
C25H20N4O2

> <MOLECULAR_WEIGHT>
408.461

> <EXACT_MASS>
408.1586259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77682729822735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboximidic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.587808692333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.872878207189203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.044696481879473

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3783249167198165

> <JCHEM_POLAR_SURFACE_AREA>
81.05000000000001

> <JCHEM_REFRACTIVITY>
119.46300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
devazepida

> <JCHEM_VEBER_RULE>
0

> <NAME>
Devazepide

> <CAS>
103420-77-5

$$$$