Mrv1572004221605412D          

 26 27  0  0  1  0            999 V2000
    3.2427   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7073    0.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4698   -0.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1145    0.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    1.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
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 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  6  0  0  0
 19 10  1  0  0  0  0
 19 13  1  1  0  0  0
 19 18  1  0  0  0  0
 20  4  1  6  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 18 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019398

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=O.[H][C@@]12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)CN

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N.C2H4O2/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-2(3)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H3,(H,3,4)/t18-,19-,20+;/m0./s1

> <INCHI_KEY>
BFAQRUGPWJVQDA-WFBUOHSLSA-N

> <FORMULA>
C22H35NO2

> <MOLECULAR_WEIGHT>
345.527

> <EXACT_MASS>
345.266779371

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33215483440898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine; acetic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.169419175666667

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.903842319742742

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
91.15899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine; acetic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dehydroabietylamine acetate

> <CAS>
2026-24-6

> <SYNONYMS>
[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine; acetic acid

$$$$