Mrv1909 05201914522D          

 38 42  0  0  1  0            999 V2000
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8958   -7.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0888   -7.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB15126

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C(=O)[C@H](CCCN[C@@H]1C[C@H]1C1=CC=C(F)C=C1)NC(=O)C1=CC=C(C=C1)N1C=CN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1

> <INCHI_KEY>
KQKBMHGOHXOHTD-KKUQBAQOSA-N

> <FORMULA>
C28H34FN7O2

> <MOLECULAR_WEIGHT>
519.625

> <EXACT_MASS>
519.275801526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.504450118229705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-5-{[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(1H-1,2,3-triazol-1-yl)benzamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.249935800666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.257221028722988

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.219097235787782

> <JCHEM_PKA_STRONGEST_BASIC>
9.34222554186219

> <JCHEM_POLAR_SURFACE_AREA>
95.39000000000001

> <JCHEM_REFRACTIVITY>
144.47599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-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>
DB15126

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IMG-7289

$$$$