10401956
  -OEChem-10051721213D

 36 38  0     0  0  0  0  0  0999 V2000
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    1.8349   -0.5105    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    3.2905    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    1.8177    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -1.0471    0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.9231    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    2.2358    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.7842    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -0.1721    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.0357    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    2.4148   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    1.3308   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.9227    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    3.0242    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -1.8712    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.4063   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.2864    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -0.8218   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -1.7619   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.0264   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -2.4009   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247   -2.5882   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -1.1923    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    3.4191   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7874   -1.9571    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -2.2906    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.3129   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    3.8781    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -3.0185    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.4170   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -2.0861   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9339   -3.5924   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2243   -1.7689   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
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  5 27  1  0  0  0  0
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  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
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  9 23  1  0  0  0  0
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 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=CC(=O)NC1=CC=C2N=CN=C(NC3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)

> <INCHI_KEY>
JGWHILNNHLDARR-UHFFFAOYSA-N

> <FORMULA>
C17H14N4O

> <MOLECULAR_WEIGHT>
290.3193

> <EXACT_MASS>
290.11676109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015985128566835779

> <JCHEM_AVERAGE_POLARIZABILITY>
31.02354386235573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.453449218

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301006624572924

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.435818820542728

> <JCHEM_PKA_STRONGEST_BASIC>
3.988651577953805

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
87.11090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$