Mrv1909 05201914302D          

 44 50  0  0  0  0            999 V2000
    5.9985    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    1.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    2.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    3.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8659    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9284    1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  8 14  1  0  0  0  0
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  3 16  1  0  0  0  0
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 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14850

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC2=C(C=C1)C(C1CCCC1)=C(N2C)C1=NC=C(Br)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+

> <INCHI_KEY>
BMAIGAHXAJEULY-UKTHLTGXSA-N

> <FORMULA>
C34H33BrN6O3

> <MOLECULAR_WEIGHT>
653.581

> <EXACT_MASS>
652.179752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82082553032399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(2-{1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-amido]cyclobutyl}-1-methyl-1H-1,3-benzodiazol-6-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.6410062240437036

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.039761677692663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.669501293117851

> <JCHEM_PKA_STRONGEST_BASIC>
4.62961673711722

> <JCHEM_POLAR_SURFACE_AREA>
114.93

> <JCHEM_REFRACTIVITY>
183.7833

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-03 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>
DB14850

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Deleobuvir

> <SYNONYMS>
Deleobuvir

$$$$