Mrv1909 05201915252D          

 34 39  0  0  1  0            999 V2000
    3.1257    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    3.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    3.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    5.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    2.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    4.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217    3.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    4.2786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
  9 13  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  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
 21 23  1  0  0  0  0
 14 24  2  0  0  0  0
  7 24  1  0  0  0  0
  2 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15399

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(CCCN1C1=NN2C=CC=C2C(NC2=NNC(=C2)C2CC2)=N1)C(=O)NC1=CN=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1

> <INCHI_KEY>
LQVXSNNAFNGRAH-QHCPKHFHSA-N

> <FORMULA>
C23H24FN9O

> <MOLECULAR_WEIGHT>
461.4948

> <EXACT_MASS>
461.20878464

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10285524672413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.422295434666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.97351022304117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012294325401422

> <JCHEM_PKA_STRONGEST_BASIC>
2.88889172592693

> <JCHEM_POLAR_SURFACE_AREA>
116.13000000000001

> <JCHEM_REFRACTIVITY>
139.75309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-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>
DB15399

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-754807

$$$$