115194
  -OEChem-10261720143D

 37 40  0     1  0  0  0  0  0999 V2000
    0.8996   -1.1269   -0.0329 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2876   -3.7218    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.3029   -0.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0966   -2.5125    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.3317   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.1318   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.1066   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -3.4845    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    0.9049    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    1.0219    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    1.1936    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.1342   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.3125   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    1.8933    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    2.4355    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    0.8530   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    1.8657   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    1.5492   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6103   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.5485   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -2.2851    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -2.7370   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.1653    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -2.6008   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -4.3974    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.2784    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -3.9599   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.8669    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.1349    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.9251   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.4898   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.7029    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    3.2732    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.8256   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    2.6370    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    1.6806   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.5724   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])N1C([H])([H])C([H])([H])NC([H])([H])C1([H])C1=C([H])C([H])=C([H])C([H])=C1C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

> <INCHI_KEY>
ZBILSSSEXRZGKS-UHFFFAOYSA-N

> <FORMULA>
C17H18N2

> <MOLECULAR_WEIGHT>
250.345

> <EXACT_MASS>
250.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.640625774324466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.4481497146666658

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.837799736804728

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
79.20400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$