Mrv0541 07041311542D          

 30 34  0  0  0  0            999 V2000
    6.2409    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    4.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653    2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.5519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0855    1.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6645    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.8870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5932    1.7074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3316    0.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4003    1.8784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8253   -1.4241    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    1.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -0.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    2.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  6  0  0  0
 15  5  1  1  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  1  0  0  0
 22  3  1  1  0  0  0
 22  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  1  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  1  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  2  0  0  0  0
 27 12  2  0  0  0  0
 28 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 24 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00672

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)O[C@@]1(CC(O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13?,14-,15+,16?,20?,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
HRANPRDGABOKNQ-RXHWKJIASA-N

> <FORMULA>
C24H29ClO5

> <MOLECULAR_WEIGHT>
432.937

> <EXACT_MASS>
432.170351745

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5930406827883605e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
45.428273193786296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-15-yl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.2572981343333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.83933989130833

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.794654260763245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888429553624592

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
113.35839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00672

> <NAME>
15beta-hydroxycyproterone acetate

$$$$