Mrv0541 06161413122D          

 21 23  0  0  0  0            999 V2000
    4.3200    3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    6.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    5.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    5.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    4.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    3.6262    0.0000 O   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>
DB08998

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O/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

> <INCHI_KEY>
SEDQWOMFMIJKCU-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O

> <MOLECULAR_WEIGHT>
278.3483

> <EXACT_MASS>
278.141913208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9842892127700492

> <JCHEM_AVERAGE_POLARIZABILITY>
32.45219932691707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({2-[({tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}amino)oxy]ethyl})amine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.8222311663333324

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.791284451926222

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Demexiptiline

> <SYNONYMS>
Demexiptiline

> <INTERNATIONAL_BRANDS>
Deparon; Tinoran

> <SALTS>
Demexiptiline hydrochloride

$$$$