Mrv1909 05201915042D          

 32 35  0  0  1  0            999 V2000
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   -5.4285    5.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    5.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    3.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    4.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    3.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0311    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -1.3654    0.0000 N   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  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15247

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)N1CC[C@@H](C1)NC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1

> <INCHI_KEY>
KMIOJWCYOHBUJS-HAKPAVFJSA-N

> <FORMULA>
C23H26FN5O3

> <MOLECULAR_WEIGHT>
439.491

> <EXACT_MASS>
439.20196788

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90022250381652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.5026637053333336

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.850985250144943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462636935020761

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7536070496574316

> <JCHEM_POLAR_SURFACE_AREA>
97.53999999999999

> <JCHEM_REFRACTIVITY>
122.07699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-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>
DB15247

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vorolanib

> <SYNONYMS>
Vorolanib

$$$$