Mrv0541 06191311032D          

 20 22  0  0  0  0            999 V2000
    7.2878   -6.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895   -2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729   -3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0798   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -5.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0936   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   -1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022056

> <DATABASE_NAME>
chemdb

> <SMILES>
NCC\C=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_AVERAGE_POLARIZABILITY>
30.36509190201028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(3-aminopropylidene)tricyclo[9.4.0.0³,⁸]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[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
E-10-Hydroxydesmethylnortriptyline

$$$$