Mrv1652301121721402D          

 40 45  0  0  0  0            999 V2000
    2.8537    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    1.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    2.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    3.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -3.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -3.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 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
 21 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002020

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H29N5O2.ClH/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H

> <INCHI_KEY>
UUADYKVKJIMIPA-UHFFFAOYSA-N

> <FORMULA>
C32H30ClN5O2

> <MOLECULAR_WEIGHT>
552.08

> <EXACT_MASS>
551.2088029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75668036564574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-methyl-1H-indol-3-yl)-4-(1-{1-[(pyridin-2-yl)methyl]piperidin-4-yl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.8035617391474754

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72863890768777

> <JCHEM_PKA_STRONGEST_BASIC>
8.292933070535643

> <JCHEM_POLAR_SURFACE_AREA>
72.16

> <JCHEM_REFRACTIVITY>
151.60659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enzastaurin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002020

> <NAME>
Enzastaurin Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06486

> <DRUG_NAME>
Enzastaurin

> <CAS_NUMBER>
359017-79-1

> <UNII>
KX7K68Z2UH

$$$$