7X3
  Mrv0541 02241213182D          

 29 31  0  0  0  0            999 V2000
    5.0339    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    8.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    7.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    7.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    6.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    6.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    5.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1773    5.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    4.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1773    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1773    2.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    4.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    6.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    7.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    7.8846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  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
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  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
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07251

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=NC(NC3=CC(Cl)=C(OC)C=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)

> <INCHI_KEY>
ZVWFECUPYCFYBL-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN5O4

> <MOLECULAR_WEIGHT>
417.846

> <EXACT_MASS>
417.12038186

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003177685710762473

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29516587868457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-(3-chloro-4-methoxyphenyl)-N4-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.066515225333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007545322475806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.731655316727

> <JCHEM_PKA_STRONGEST_BASIC>
3.5049890631780736

> <JCHEM_POLAR_SURFACE_AREA>
99.65

> <JCHEM_REFRACTIVITY>
110.0436

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

$$$$