6440567
  -OEChem-10271711053D

 42 44  0     1  0  0  0  0  0999 V2000
    2.9352    1.7588    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -1.2954    0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.6695    1.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7105    1.2135    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.5189    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.7921    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.4887   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -1.0541   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    0.9583   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -1.3123   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -1.1200    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    3.1669    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -2.1462   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.5086   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.8373   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -2.2075   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -2.7195   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    3.7053   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    2.8774   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.7831    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -2.1672    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.3521    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    1.9968    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.4319    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -2.3882   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.7301    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    3.8294    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -2.5615   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    0.8821   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.8033   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.1614    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -2.6460   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -3.5602   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    4.7717   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    2.4441    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    3.2976   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -2.7899   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.8499    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -1.2506   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -3.1833    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -1.7768    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -2.2071    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 35  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  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 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  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  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  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 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  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
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  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
M  END
> <DATABASE_ID>
DBMET00052

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11+

> <INCHI_KEY>
VAGXZGJKNUNLHK-LFIBNONCSA-N

> <FORMULA>
C19H21NO

> <MOLECULAR_WEIGHT>
279.3761

> <EXACT_MASS>
279.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.56484837351673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.195675910666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25734500320744

> <JCHEM_PKA_STRONGEST_BASIC>
10.471537711756177

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
97.72800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$