Mrv1572004031601532D          

 22 23  0  0  0  0            999 V2000
    2.1790   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -0.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.1016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001823

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCON=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O.ClH/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18;/h2-11,19H,12-13H2,1H3;1H

> <INCHI_KEY>
MZTHMUGFMPRTIK-UHFFFAOYSA-N

> <FORMULA>
C18H19ClN2O

> <MOLECULAR_WEIGHT>
314.81

> <EXACT_MASS>
314.1185909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.45219932691708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({2-[({tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}amino)oxy]ethyl})amine hydrochloride

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.8222311663333324

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.091282914356999

> <JCHEM_POLAR_SURFACE_AREA>
33.620000000000005

> <JCHEM_REFRACTIVITY>
87.05869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demexiptiline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001823

> <NAME>
Demexiptiline hydrochloride

> <DRUG_DRUGBANK_ID>
DB08998

> <DRUG_NAME>
Demexiptiline

> <CAS_NUMBER>
18059-99-9

> <UNII>
ULT22161QA

$$$$