20317278
  -OEChem-10151811123D

 37 40  0     0  0  0  0  0  0999 V2000
   -1.4850    4.7455   -0.0066 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8642    3.2086    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -0.2534   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.0670    1.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.9792    0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -1.2207   -0.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    3.5589    0.3145 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3144    0.6577   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.2709    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.3807    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.1572    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -1.7489    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -0.1821   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    1.9918   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    1.2531    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.5946    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.5821    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    2.9471   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    0.7949   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -1.5084   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -2.0901    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.9171   -1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203   -2.4990    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -2.4124   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -2.6353    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -0.9577    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.3797   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    0.9602    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.9746   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.0538   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.6935   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.3556   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -1.1297   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.1593    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -1.8508   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042   -2.8839    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771   -2.7308   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <DATABASE_ID>
DB14717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(=C3)[N+]([O-])=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3

> <INCHI_KEY>
OYRPNABWTHDOFK-UHFFFAOYSA-N

> <FORMULA>
C17H13N5O2

> <MOLECULAR_WEIGHT>
319.324

> <EXACT_MASS>
319.106924679

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.124961081242645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.359091936666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.762456551388894

> <JCHEM_PKA_STRONGEST_BASIC>
4.840616797784894

> <JCHEM_POLAR_SURFACE_AREA>
86.21

> <JCHEM_REFRACTIVITY>
100.39470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$