Mrv1572004221605382D          

 33 35  0  0  1  0            999 V2000
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   -4.2870    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6630   -2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6630    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0400   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -0.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4880   -2.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0495    2.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9870    2.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.0755   -1.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 22 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019341

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@]([H])(CC[C@]12C)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H41NO2.ClH/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24;/h7,19-22H,5-6,8-17H2,1-4H3;1H/t19-,20-,21-,22-,24-,25-;/m0./s1

> <INCHI_KEY>
GZFYZYBWLCYBMI-MYZJJQSMSA-N

> <FORMULA>
C25H42ClNO2

> <MOLECULAR_WEIGHT>
424.07

> <EXACT_MASS>
423.2904073

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54199365981641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,15S)-5-[2-(diethylamino)ethoxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one hydrochloride

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.737091990666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95770585567581

> <JCHEM_PKA_STRONGEST_BASIC>
9.414279576176169

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
116.92639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,15S)-5-[2-(diethylamino)ethoxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
3beta-(2-Diethylaminoethoxy)androst-5-en-17-one hydrochloride

> <CAS>
3039-71-2

$$$$