Mrv1652310201623562D          

 39 44  0  0  1  0            999 V2000
    5.8208    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    4.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    5.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3508    5.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7633    6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883    6.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633    4.7124    0.0000 N   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
  2  6  2  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  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
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 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12318

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N(C=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2NC1=CC=C2N(CC3=CC=CC(F)=C3)N=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1

> <INCHI_KEY>
LUJZZYWHBDHDQX-QFIPXVFZSA-N

> <FORMULA>
C27H27FN8O3

> <MOLECULAR_WEIGHT>
530.564

> <EXACT_MASS>
530.219014924

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.736436274172554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-morpholin-3-yl]methyl N-[4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.992927453000001

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.032839461641704

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.238872120628242

> <JCHEM_PKA_STRONGEST_BASIC>
7.4867189647413195

> <JCHEM_POLAR_SURFACE_AREA>
119.63

> <JCHEM_REFRACTIVITY>
166.6558

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-morpholin-3-ylmethyl N-[4-({1-[(3-fluorophenyl)methyl]indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12318

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-599626

$$$$