8966
  -OEChem-10061700293D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.6331   -0.6091    0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.1615   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    0.4374    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.4347   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.4408    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.3616   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.0457   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.1612    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -2.7612   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.7712    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.6690    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    2.0201   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -3.0369    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.7158   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.9928    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    3.3413   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.2869   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -1.2974   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.5038   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -2.1084   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.0468    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.9595    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    0.6719   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.2134    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -3.5895   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    3.0792    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    0.1236    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    1.7572   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -4.0662    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    4.7432   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -2.2068    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    4.0764   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -2.1388    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -2.1420   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -0.4724   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13727

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=CCN1CC2=CC=CC=C2C2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2

> <INCHI_KEY>
NYGHGTMKALXFIA-UHFFFAOYSA-N

> <FORMULA>
C17H17N

> <MOLECULAR_WEIGHT>
235.33

> <EXACT_MASS>
235.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.364836928664438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(prop-2-en-1-yl)-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.044345069666666

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.339416861944401

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.45420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(prop-2-en-1-yl)-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$