12317881
  -OEChem-10151811103D

 37 40  0     0  0  0  0  0  0999 V2000
   -0.3383   -2.3537   -2.0266 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    4.8084   -0.3017 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8780    3.3161    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.1377    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.8711    1.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -1.8083    0.6869 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -1.1180   -0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    3.6494    0.1094 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3255    0.7620    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.3952    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -1.2009    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -1.0177    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -1.4966    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.1101   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    2.0665   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.3742    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.5114    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    2.6764    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    3.0171   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.7860   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -2.1250   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -1.3388    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -2.5726   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -1.7863    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -2.4031   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.3364    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.6511    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    2.4430   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.1189    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    4.0237   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.9884   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    0.3027   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    1.7180   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.8733    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -3.0553   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -1.6573    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -2.7522   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
DB14716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XJRGLCAWBRZUFC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(=C3)N(=O)=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3

> <INCHI_KEY>
XJRGLCAWBRZUFC-UHFFFAOYSA-N

> <FORMULA>
C17H12ClN5O2

> <MOLECULAR_WEIGHT>
353.77

> <EXACT_MASS>
353.0679523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.086854835683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.9631366130000005

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.543609866036213

> <JCHEM_PKA_STRONGEST_BASIC>
4.091048780041725

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
106.2037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$