Mrv0541 05041408002D          

 28 31  0  0  0  0            999 V2000
   -6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  6  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21  8  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  2  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08218

> <DATABASE_NAME>
drugbank

> <SMILES>
O=N(=O)C1=CC=CC(=C1)\N=C1\N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19-

> <INCHI_KEY>
PLQVWKCQWFFUFJ-NMWGTECJSA-N

> <FORMULA>
C19H15N7O2

> <MOLECULAR_WEIGHT>
373.3681

> <EXACT_MASS>
373.128722759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6344969540387385e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.559547544064095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(3-nitrophenyl)-4-{3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}-2,5-dihydropyrimidin-2-imine

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.7597376060000007

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.577358814296387

> <JCHEM_PKA_STRONGEST_BASIC>
2.0057370159725476

> <JCHEM_POLAR_SURFACE_AREA>
113.60999999999999

> <JCHEM_REFRACTIVITY>
118.0967

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

$$$$