AYM
  Mrv0541 02231215472D          

 24 26  0  0  0  0            999 V2000
   -2.9036    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01865

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=CC2=C(C=CC=C2)N1C)C(=O)\C=C\C1=CN=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+

> <INCHI_KEY>
AKFPMLBVLWZSQX-CSKARUKUSA-N

> <FORMULA>
C19H20N4O

> <MOLECULAR_WEIGHT>
320.3883

> <EXACT_MASS>
320.163711282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7387912903934789

> <JCHEM_AVERAGE_POLARIZABILITY>
36.34304400704262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.291267226333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.451534095641127

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
98.0058

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01865

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide

$$$$