GAS
  Mrv0541 02241213402D          

 29 31  0  0  0  0            999 V2000
    1.5574   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    3.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  3  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07816

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID

$$$$