Mrv0541 07091309152D          

 24 27  0  0  0  0            999 V2000
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00396

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2

> <INCHI_KEY>
BHUYWUDMVCLHND-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl2N4O

> <MOLECULAR_WEIGHT>
359.209

> <EXACT_MASS>
358.03881644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001529884211952333

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00346816194552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[12-chloro-9-(2-chlorophenyl)-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methanol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.809949054

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.070718828936023

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.65197467646064

> <JCHEM_PKA_STRONGEST_BASIC>
4.185452515780917

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
105.386

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00396

> <NAME>
1'-hydroxytriazolam

> <UNII>
J53Y2M2SAH

$$$$