Mrv1909 12181903282D          

 27 30  0  0  0  0            999 V2000
    0.4188   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.4163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    2.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
  1  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  8 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 25  1  0  0  0  0
 10 26  2  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12047

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(O)C=C(O)C(=C1)C1=NNC(=O)N1C1=CC2=C(C=C1)N(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)

> <INCHI_KEY>
RVAQIUULWULRNW-UHFFFAOYSA-N

> <FORMULA>
C20H20N4O3

> <MOLECULAR_WEIGHT>
364.3978

> <EXACT_MASS>
364.153540526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5488372391179367e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82776942597621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.136267102

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29593596885595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531925013484766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.809886505967436

> <JCHEM_POLAR_SURFACE_AREA>
90.09

> <JCHEM_REFRACTIVITY>
102.6462

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 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>
DB12047

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ganetespib

> <SYNONYMS>
Ganetespib

$$$$