Mrv0541 02231218032D          

 34 38  0  0  1  0            999 V2000
    2.0202    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.6642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -0.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    1.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.1772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3847    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  8  5  1  6  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04960

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC=C1[C@@](N)(C1=CC=C(Cl)C=C1)C1=CC2=C(C=C1)N(C)C(=O)C=C2C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1

> <INCHI_KEY>
PLHJCIYEEKOWNM-HHHXNRCGSA-N

> <FORMULA>
C27H22Cl2N4O

> <MOLECULAR_WEIGHT>
489.396

> <EXACT_MASS>
488.11706676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7809278174225441

> <JCHEM_AVERAGE_POLARIZABILITY>
50.158524529489455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.685953961333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.496229317008156

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
148.19739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04960

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tipifarnib

> <SYNONYMS>
Tipifarnib; Zarnestra

$$$$