Mrv1652310201623352D          

 28 33  0  0  1  0            999 V2000
    0.5281   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -1.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -1.4252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8226   -0.6406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6476   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -2.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.1470    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12200

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)[C@H]([C@@H]1C1=CNC2=CC=CC=C12)C1=CN2CCCC3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1

> <INCHI_KEY>
UCEQXRCJXIVODC-PMACEKPBSA-N

> <FORMULA>
C23H19N3O2

> <MOLECULAR_WEIGHT>
369.424

> <EXACT_MASS>
369.147726864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.511698619936325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-{1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.265766163999999

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.068517649869722

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72287368663641

> <JCHEM_PKA_STRONGEST_BASIC>
-8.610658814291416

> <JCHEM_POLAR_SURFACE_AREA>
66.89

> <JCHEM_REFRACTIVITY>
106.60069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-{1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12200

> <SECONDARY_ACCESSION_NUMBERS>
DB06026

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tivantinib

> <SYNONYMS>
Tivantinib

$$$$