Mrv1652309112112252D          

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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  7  8  1  0  0  0  0
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  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C=CC1=N)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3

> <INCHI_KEY>
YDCMWLQSPFTWCS-UHFFFAOYSA-N

> <FORMULA>
C20H19N3

> <MOLECULAR_WEIGHT>
301.393

> <EXACT_MASS>
301.157897624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.546120127610976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.209912169

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.275834239331042

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
120.31120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0252507

> <GENERIC_NAME>
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline

$$$$