Mrv1909 05201914322D          

 31 36  0  0  0  0            999 V2000
    4.1481    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    3.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    4.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    5.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    6.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    6.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    6.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    3.9294    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14882

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1C1=C(N2)C2=C(CCC2)C2=C1C(=O)N(CN1CCN(C)CC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3

> <INCHI_KEY>
CTLOSZHDGZLOQE-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O3

> <MOLECULAR_WEIGHT>
418.497

> <EXACT_MASS>
418.200490713

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64388715418373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-9-[(4-methylpiperazin-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.8606182963333335

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.664708358939349

> <JCHEM_PKA_STRONGEST_BASIC>
7.404171780526383

> <JCHEM_POLAR_SURFACE_AREA>
68.88000000000001

> <JCHEM_REFRACTIVITY>
119.84879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14882

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CEP-9722

$$$$