Mrv0541 02231219572D          

 26 29  0  0  1  0            999 V2000
   20.7276  -21.4148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.2215  -17.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2331  -20.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6825  -18.0338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6825  -18.8588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9681  -19.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2535  -18.8588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4632  -17.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9681  -17.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4632  -19.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2535  -18.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9447  -18.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5028  -19.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9813  -20.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6374  -17.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2404  -20.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4962  -20.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4124  -17.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5091  -18.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7381  -18.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244  -20.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561  -19.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9492  -20.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9777  -19.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4744  -19.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8252  -18.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  8  2  1  1  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  1  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004634

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)C(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

> <INCHI_KEY>
AGUNEISBPXQOPA-XMUHMHRVSA-N

> <FORMULA>
C20H27ClO2

> <MOLECULAR_WEIGHT>
334.88

> <EXACT_MASS>
334.169957815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.264815916736396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.032775772333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280914180307591

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
94.95259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oral turinabol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0004634

> <GENERIC_NAME>
4-Chloromethandienone

> <SYNONYMS>
(17b)-4-chloro-17-hydroxy-17-methyl-Androsta-1,4-dien-3-one; 1-Dehydro-4-chloro-17-methyltestosterone; 1-Dehydro-4-chloro-17a-methyltestosterone; 4-Chloro-1,2-dehydro-17a-methyltestosterone; 4-Chloro-1-dehydro-17-methyltestosterone; 4-Chloro-1-dehydromethyltestosterone; 4-Chloro-17a-methyl-17b-hydroxyandrosta-1,4-dien-3-one; 4-chloro-17b-hydroxy-17-methyl-Androsta-1,4-dien-3-one; 4-Chloro-17b-hydroxy-17a-methyl-5a-androsta-1,4-dien-3-one; 4-chlorodehydromethyltestosterone; 4-Chlorodianabol; CDMT; Oral-Turinabol; Turinabol-oral

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