057
  Mrv0541 02241213012D          

 27 30  0  0  0  0            999 V2000
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   -0.3476   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8622    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0776    2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06834

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)

> <INCHI_KEY>
XZRYCTLOGNCQDG-UHFFFAOYSA-N

> <FORMULA>
C21H22N4O2

> <MOLECULAR_WEIGHT>
362.425

> <EXACT_MASS>
362.174275968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003001572842201359

> <JCHEM_AVERAGE_POLARIZABILITY>
39.474963275770776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.1928280223333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.691348004401645

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.913160715386

> <JCHEM_PKA_STRONGEST_BASIC>
3.47769178722707

> <JCHEM_POLAR_SURFACE_AREA>
82.94

> <JCHEM_REFRACTIVITY>
105.2615

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

$$$$