G95
  Mrv0541 02241213402D          

 27 30  0  0  0  0            999 V2000
   -1.4576    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4877    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -1.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    2.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    3.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -4.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -4.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  1  0  0  0
  2 27  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07812

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CN)(NC(=O)C1=CC=C(S1)C1=C2C=CNC2=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1

> <INCHI_KEY>
TWYNGDRSMHRPSY-MRXNPFEDSA-N

> <FORMULA>
C20H18N4OS

> <MOLECULAR_WEIGHT>
362.448

> <EXACT_MASS>
362.120131908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.982011629908123

> <JCHEM_AVERAGE_POLARIZABILITY>
39.094521224912256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-amino-1-phenylethyl]-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.840182997333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.239252066080976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.276625326814724

> <JCHEM_PKA_STRONGEST_BASIC>
8.735842747884803

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
102.95810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

$$$$