Mrv0541 03111408262D          

 34 38  0  0  0  0            999 V2000
   10.6315  -10.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9170  -10.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9170  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6315  -11.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459  -10.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0603  -10.3362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0603  -11.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749  -10.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7749   -9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893  -10.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4893   -9.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2740   -9.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2740  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025  -11.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -12.8112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2740   -8.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   -8.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9884   -8.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9884   -8.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893   -8.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -9.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201  -10.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -11.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893  -11.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749   -9.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7029   -9.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4173   -8.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7029  -10.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  2  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  1  6  0  0  0
 14 24  1  1  0  0  0
  6 25  1  1  0  0  0
  2 26  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  1  0  0  0
  2 28  1  1  0  0  0
  7 29  1  6  0  0  0
 13 30  1  6  0  0  0
 10 31  1  1  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4747

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

> <INCHI_KEY>
UWFYSQMTEOIJJG-FDTZYFLXSA-N

> <FORMULA>
C24H29ClO4

> <MOLECULAR_WEIGHT>
416.938

> <EXACT_MASS>
416.175437123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.65198141007271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.0²,⁸.0³,⁵.0¹²,¹⁶]octadeca-7,9-dien-15-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6388569373333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829681246045016

> <JCHEM_PKA_STRONGEST_BASIC>
-5.60002622848816

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
111.80949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyproterone acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4747

> <NAME>
Cyproterone acetate

> <CAS>
427-51-0

> <SYNONYMS>
Androcur; Cyprostat; Cyproterone 17-O-acetate; Cyproterone acetic acid

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Synthetic Compound

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