Mrv1909 05201914312D          

 42 46  0  0  1  0            999 V2000
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   -0.3806    5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0950    3.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5240    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    2.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    2.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    3.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    3.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    1.0040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -1.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -2.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5001   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -4.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -3.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5001   -0.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7856   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.7085    0.0000 Cl  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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 13  1  0  0  0  0
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 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14862

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)O[C@@H](C)N1N=NN=C1C1=C(C=NN1C)C1=CC=C(C=C1F)C(=O)N([C@@H]1CCCNC1)C1=NC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1

> <INCHI_KEY>
QTBYVAZRKWOIDU-FUHWJXTLSA-N

> <FORMULA>
C27H29ClFN9O4

> <MOLECULAR_WEIGHT>
598.04

> <EXACT_MASS>
597.2015063

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.705646128427595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[5-(4-{4-[(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl}-1-methyl-1H-pyrazol-5-yl)-1H-1,2,3,4-tetrazol-1-yl]ethyl ethyl carbonate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.6199685246666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.063037169200554

> <JCHEM_POLAR_SURFACE_AREA>
142.18

> <JCHEM_REFRACTIVITY>
185.78389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-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>
DB14862

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06815345

$$$$