160755
  -OEChem-03132017403D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.9933    3.1942   -0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.5751   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -1.4732   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.4550   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -1.6148   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.5774    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.5226    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.6150    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.7577    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.4439   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -2.7453   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.4625    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -0.7629    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.9218    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.5041    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -2.8816    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.4580    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -1.8922    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    3.0606   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -1.6542   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -2.5125   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.2690   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.5309   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    2.6690   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -1.1930   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.5300   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    2.2111    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.0128    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    2.1532    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    1.0269   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.4888    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -3.7618    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    2.1940    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -2.0020    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    4.0078   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    2.8658   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    3.9889   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    3.4064    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10H,5,11-13,19H2

> <INCHI_KEY>
PTQFRALDEONNOA-UHFFFAOYSA-N

> <FORMULA>
C18H19N

> <MOLECULAR_WEIGHT>
249.3502

> <EXACT_MASS>
249.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999327982

> <JCHEM_AVERAGE_POLARIZABILITY>
29.697894954979866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.993906584

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.17261906641911

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
91.43790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$