Mrv1909 05201914522D          

 29 31  0  0  0  0            999 V2000
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   -2.2252    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2673    1.8818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -2.0460    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
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  6 11  1  0  0  0  0
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 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15124

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=NC=C(C=C1Cl)N1N=C(C)C2=C1C=CC(=C2)C(=O)NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)

> <INCHI_KEY>
RVTSXVZXEGFIPW-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN4O4S

> <MOLECULAR_WEIGHT>
436.91

> <EXACT_MASS>
436.097204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11454373320067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-N-methanesulfonyl-3-methyl-1H-indazole-5-carboxamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.6110614733333337

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126642911894347

> <JCHEM_PKA_STRONGEST_BASIC>
1.3419512349116696

> <JCHEM_POLAR_SURFACE_AREA>
103.17999999999998

> <JCHEM_REFRACTIVITY>
110.75299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-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>
DB15124

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-05241328

$$$$