Mrv1652310211604032D          

 23 25  0  0  1  0            999 V2000
    4.3489    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5365    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    3.8984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1614    3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    2.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4095    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    4.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  5 10  1  6  0  0  0
  2 11  1  1  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 15 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13012

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CC[C@@H]([C@@H](CN)[C@@H]1CCC2=C)[C@@]1(C)CC[C@H](O)C[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
MDEJTPWQNNMAQF-BVMLLJBZSA-N

> <FORMULA>
C20H35NO2

> <MOLECULAR_WEIGHT>
321.505

> <EXACT_MASS>
321.266779371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80346483001555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-octahydro-1H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.013335516000002

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.667063247832047

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.035573538879689

> <JCHEM_PKA_STRONGEST_BASIC>
10.20221000142848

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
94.60489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13012

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AQX-1125

$$$$