4447
  -OEChem-10051721093D

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   -2.5231    0.7961    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3861    3.5013   -2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8136    1.0000    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    4.5726   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    0.9458    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.2981    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.5998    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.3851   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -3.6906   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -0.9861    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.2285   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -0.0721    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C\N=C(\NC(C1=CC=CC=C1)C1=CC=CC=C1)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)

> <INCHI_KEY>
KGHMYJFHUHFOGL-UHFFFAOYSA-N

> <FORMULA>
C23H20N4O2

> <MOLECULAR_WEIGHT>
384.4305

> <EXACT_MASS>
384.158625904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031425808261770216

> <JCHEM_AVERAGE_POLARIZABILITY>
40.24892391778213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
2.645941830264438

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.65662926618777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9744358437214466

> <JCHEM_PKA_STRONGEST_BASIC>
9.488469359905402

> <JCHEM_POLAR_SURFACE_AREA>
97.50999999999999

> <JCHEM_REFRACTIVITY>
112.1498

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$