Mrv1718010271711052D          

 22 24  0  0  0  0            999 V2000
    4.1667    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    5.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00052

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00052

> <NAME>
E-10-Hydroxynortriptyline

> <UNII>
CD85QI7QOV

$$$$