Mrv1718010271711072D          

 21 23  0  0  0  0            999 V2000
    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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  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  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  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 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00482

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00482

> <NAME>
E-10-Hydroxydesmethylnortriptyline

$$$$