Mrv1572004221606322D          

 22 25  0  0  1  0            999 V2000
    2.0477    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3846    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3456   -0.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0419    0.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    2.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  6  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  6  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  6  0  0  0
 17 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020224

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)[C@]2([H])CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m1/s1

> <INCHI_KEY>
YQYVFVRQLZMJKJ-UUWFMWQGSA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.404

> <EXACT_MASS>
271.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07233207955089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.915046299304694

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93611805555026

> <JCHEM_PKA_STRONGEST_BASIC>
10.782671712738576

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
82.62309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Cyclazocine

> <CAS>
7313-87-3

$$$$