6506716
  -OEChem-10271711073D

 39 41  0     1  0  0  0  0  0999 V2000
    2.0662    2.4804    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   -2.8506    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    1.2395    1.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    1.3527    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.0773    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.5754    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.8132   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.7077   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.5690   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.8086   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.0991    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    2.7885    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8231   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.7904   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.7943   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.1125   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.9743   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    2.9992   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.0017   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -2.8909    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    1.1554    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.1916    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.4593    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.7759    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5707    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    3.5803    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.5054   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    0.0304   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.9681   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.8431    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -1.2210   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -2.7610   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    3.1877    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    3.9430   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    2.1679   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -3.8787    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -2.7564    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -3.6184    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -3.0052    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00482

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(CCN)=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12,19H2/b15-10+

> <INCHI_KEY>
PIEVJGJKDMQGSG-XNTDXEJSSA-N

> <FORMULA>
C18H19NO

> <MOLECULAR_WEIGHT>
265.3496

> <EXACT_MASS>
265.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.36509190201027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(3-aminopropylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.7630955169999996

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257310281564678

> <JCHEM_PKA_STRONGEST_BASIC>
10.172583284335342

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
92.95340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(3-aminopropylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$