6323416
  -OEChem-10051720043D

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   -1.3001    1.5496   -3.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.8128    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.6282   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -0.1893   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.1221   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.2227    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.1632    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -0.8244   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -1.5658    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.3608   -3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.9069   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -0.4044    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.7343    2.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.4476   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -1.1525    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    2.2629   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -1.5948    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    1.2877    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.6224   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    3.5360    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.1917    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    2.5608    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.2192   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    3.6851    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -2.0039   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3583   -1.9008   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3968    0.5540   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4573   -1.7490    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9814   -0.0143   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=C(N=CC=C(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2

> <INCHI_KEY>
CUWRVIIPSSUUDJ-UHFFFAOYSA-N

> <FORMULA>
C24H20N4

> <MOLECULAR_WEIGHT>
364.452

> <EXACT_MASS>
364.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77603659569395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(3,3-diphenylprop-2-en-1-ylidene)amino]cinnolin-3-yl}methanamine

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.957552183333334

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.4852413765604915

> <JCHEM_POLAR_SURFACE_AREA>
64.16

> <JCHEM_REFRACTIVITY>
126.1686

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(3,3-diphenylprop-2-en-1-ylidene)amino]cinnolin-3-yl}methanamine

> <JCHEM_VEBER_RULE>
0

$$$$