Mrv1909 05201914522D          

 36 39  0  0  1  0            999 V2000
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    1.0749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -1.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -2.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -0.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB15132

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCC1=C(C=CC(Cl)=C1)N1C=NN=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1

> <INCHI_KEY>
YUHNXUAATAMVKD-PZJWPPBQSA-N

> <FORMULA>
C23H21ClFN7O4

> <MOLECULAR_WEIGHT>
513.91

> <EXACT_MASS>
513.132758

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26689179117424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-[(5S)-5-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}carbamoyl)-4,5-dihydro-1H-pyrazol-1-yl]-1-(4-fluorophenyl)-2-oxoethyl propanoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.0794277349999994

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.292423190806733

> <JCHEM_PKA_STRONGEST_BASIC>
0.7615562234708877

> <JCHEM_POLAR_SURFACE_AREA>
131.67000000000002

> <JCHEM_REFRACTIVITY>
128.6343

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-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>
DB15132

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-8165

$$$$