6454906
  -OEChem-10271711053D

 45 47  0     1  0  0  0  0  0999 V2000
    3.3362    1.5925    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8926    0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.5717    1.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1036    1.2208    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.6377    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    1.8327    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -0.4472   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.1098   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.0155   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -1.1898   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -0.6124   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.3308    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    3.2223    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -2.2342   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    1.5961   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.4796    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -2.4481   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -2.8986   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    3.7913   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    2.9793   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5238   -1.7248    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -0.8166   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.2377    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    2.0058    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    0.4934    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -2.2725   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.5795   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    0.4017    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -0.9907    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    3.8725    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.6037   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.9817   -2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -2.5044    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -1.5401    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -2.9577   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -3.7620   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    4.8687   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.2863    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    3.4229   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -1.7829    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -2.7436    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -1.2755    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -0.0357   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635   -0.5262   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.7702   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 38  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12+

> <INCHI_KEY>
GHWBJXOKAFHZAI-SFQUDFHCSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.4027

> <EXACT_MASS>
293.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42331733475352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.5787238479999997

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257286784588839

> <JCHEM_PKA_STRONGEST_BASIC>
9.760724866463432

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
103.02270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$