HUX
  Mrv0541 02231217262D          

 23 26  0  0  0  0            999 V2000
    2.0656   -2.6926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -1.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8001    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    1.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2912   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  6  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04114

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C(C(N)=C4C=CC(Cl)=CC4=N3)[C@]([H])(CC(CC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1

> <INCHI_KEY>
QTPHSDHUHXUYFE-NWDGAFQWSA-N

> <FORMULA>
C18H19ClN2

> <MOLECULAR_WEIGHT>
298.81

> <EXACT_MASS>
298.123676325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9210814451098531

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8985662412379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.113078596333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.067118908431956

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
88.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04114

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine

$$$$