5287720
  -OEChem-10051719433D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.9158   -3.5006   -1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    0.3001    1.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -2.7389    0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.9624    0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366    3.0753    0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.7304    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.0475    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.4501   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -1.7194    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.6802   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    0.5797    2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    2.1948    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.0241   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    2.7467   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    2.1720   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -3.9161    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.6423   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.3923   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -1.4161   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.2446   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.2452   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    0.8568    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    0.8743   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    1.9423    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -2.2325    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.2040    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -1.3610   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    1.1358    3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.1655    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.3579    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    2.6552    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    0.5865   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    3.6389   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    2.6194   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -4.4295    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -3.6109   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -4.6121   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -0.4794    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -2.3450   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -1.0957   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    0.9220    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675    0.8950   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    3.8508    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    2.9387    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5 24  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
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 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
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 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKFPMLBVLWZSQX-CSKARUKUSA-N/SDF?record_type=3d

> <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

$$$$