Mrv1909 05201915082D          

 42 47  0  0  1  0            999 V2000
   -0.1740   -7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -6.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -6.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -5.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -4.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -7.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -8.1771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -6.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1984   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -0.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -3.1993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    0.2092    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  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
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15291

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)N(C(=O)C2=C1C(F)=CC=C2)C1=C(C)C(=CC=C1)C1=C2C3=C(C[C@H](CC3)C(C)(C)O)NC2=C(C=C1F)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1

> <INCHI_KEY>
ZRYMMWAJAFUANM-INIZCTEOSA-N

> <FORMULA>
C32H30F2N4O4

> <MOLECULAR_WEIGHT>
572.613

> <EXACT_MASS>
572.223511788

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
59.432770914204845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.729894844333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.100180405514045

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110830271051434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9483207611718758

> <JCHEM_POLAR_SURFACE_AREA>
119.73000000000002

> <JCHEM_REFRACTIVITY>
155.3124

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 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>
DB15291

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986142

$$$$