Mrv1909 12181903392D          

 45 50  0  0  0  0            999 V2000
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   -0.4124    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1268    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4137    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5888   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3033   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571   -2.2687    0.0000 C   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
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
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 24 26  1  0  0  0  0
 21 24  1  0  0  0  0
 18 27  1  0  0  0  0
 28 29  1  0  0  0  0
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 12 14  1  0  0  0  0
  5 12  1  0  0  0  0
 30 31  1  0  0  0  0
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 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 36 41  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 42 43  1  0  0  0  0
 39 42  1  0  0  0  0
 33 36  1  6  0  0  0
 30  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12062

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1N(C(C)C)C2=NC(NC3=CC=C(C=C3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1

> <INCHI_KEY>
SXNJFOWDRLKDSF-STROYTFGSA-N

> <FORMULA>
C34H50N8O3

> <MOLECULAR_WEIGHT>
618.8126

> <EXACT_MASS>
618.400587506

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9849637553410668

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64489298743239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-[(1r,4r)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.204364203000001

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.857799352451059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246369260087898

> <JCHEM_PKA_STRONGEST_BASIC>
8.696755019003746

> <JCHEM_POLAR_SURFACE_AREA>
106.16999999999999

> <JCHEM_REFRACTIVITY>
178.34259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxy-5-isopropylphenyl)-4-(1-methylindol-5-yl)-2H-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12062

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Volasertib

> <SYNONYMS>
Volasertib

> <SALTS>
Volasertib trihydrochloride

$$$$