Mrv1909 03272018432D          

 23 26  0  0  0  0            999 V2000
    0.7894    1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    1.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    3.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -0.6215    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  5 17  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00112

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

> <INCHI_KEY>
ZURUZYHEEMDQBU-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O

> <MOLECULAR_WEIGHT>
324.764

> <EXACT_MASS>
324.077788765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.430332375508454

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22565265123442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{12-chloro-9-phenyl-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>
1.53

> <JCHEM_LOGP>
2.2059043776666662

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.292001371060856

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.65199258888755

> <JCHEM_PKA_STRONGEST_BASIC>
4.905390422487595

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
100.58120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00112

> <NAME>
alpha-Hydroxyalprazolam

> <CAS_NUMBER>
37115-43-8

> <UNII>
V7J2Z5Y50U

$$$$