Mrv1909 05201914452D          

 28 30  0  0  0  0            999 V2000
   -0.6804    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -4.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -4.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -7.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -1.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15052

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC(C1=CC=C(OC(=O)C2=CC=C(C)C=C2)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3

> <INCHI_KEY>
QKYBZJLEMOZFFU-UHFFFAOYSA-N

> <FORMULA>
C24H31NO3

> <MOLECULAR_WEIGHT>
381.516

> <EXACT_MASS>
381.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.2852663227989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl 4-methylbenzoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.071050772000001

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.408397056009687

> <JCHEM_PKA_STRONGEST_BASIC>
8.869304982236574

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
113.40510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15052

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ansofaxine

$$$$