Mrv1909 11192023082D          

 31 34  0  0  0  0            999 V2000
   -1.4698   -1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6796    0.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4673    1.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0376   -0.2983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7474   -1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6796    0.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1871   -1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    1.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    2.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.3670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -1.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 13  1  6  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
  4 17  1  1  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
  8 27  1  6  0  0  0
  9 28  1  6  0  0  0
  8  5  1  0  0  0  0
 24 16  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5 29  1  1  0  0  0
  2  1  1  0  0  0  0
  2 30  1  1  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15903

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

> <INCHI_KEY>
QMBJSIBWORFWQT-DFXBJWIESA-N

> <FORMULA>
C23H29ClO4

> <MOLECULAR_WEIGHT>
404.93

> <EXACT_MASS>
404.1754371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4801948533669867e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.668160699615015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.717146130333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829681246158163

> <JCHEM_PKA_STRONGEST_BASIC>
-5.495405265183769

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
109.08959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceclidine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15903

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Chlormadinone acetate

> <SYNONYMS>
Chlormadinone acetate

$$$$