Mrv1909 05201915302D          

 37 42  0  0  1  0            999 V2000
    5.2942    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    0.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -0.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -2.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.5105    0.0000 C   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
  5  7  2  0  0  0  0
  2  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 24  1  0  0  0  0
 10 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 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
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  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
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15435

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC(C)=C1C1=CC2=C(N=C1)C1=C(C=C(C=C1)C(C)(C)O)N2[C@@H](C1CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
KGERZPVQIRYWRK-GDLZYMKVSA-N

> <FORMULA>
C30H33N5O2

> <MOLECULAR_WEIGHT>
495.627

> <EXACT_MASS>
495.263425323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.940365345493305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-ol

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.364149482666668

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.52574393733045

> <JCHEM_PKA_STRONGEST_BASIC>
1.956671474399148

> <JCHEM_POLAR_SURFACE_AREA>
77.99

> <JCHEM_REFRACTIVITY>
156.15479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-03 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>
DB15435

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986158

$$$$