1395
  Mrv0541 02231215282D          

 34 40  0  0  1  0            999 V2000
    3.3963   -1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.0426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3593    0.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1146   -0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3963   -0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6940    0.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7553   -1.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5842   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    1.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5023    0.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9747    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2005   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    1.1330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7573   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  1  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  6  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  1  0  0  0
 18 22  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01395

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

> <INCHI_KEY>
METQSPRSQINEEU-HXCATZOESA-N

> <FORMULA>
C24H30O3

> <MOLECULAR_WEIGHT>
366.4932

> <EXACT_MASS>
366.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.899983570573981e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.812212285383524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolan]-5-ene-5',7-dione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3667613656666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52193168286149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952565524845618

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
101.67719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01395

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Drospirenone

> <SYNONYMS>
1,2-Dihydrospirorenone; 6β,7β;15β,16β-Dimethylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone; Dehydrospirorenone; Drospirenona; Drospirenone; Drospirénone; Drospirenonum; DRSP

> <PRODUCTS>
Angeliq; Beyaz; Drospirenone and Ethinyl Estradiol; Drospirenone and Ethinyl Estradiol Tablets; Drospirenone and Ethinyl Estradiol Tablets 21; Drospirenone and Ethinyl Estradiol Tablets 28; Drospirenone and Ethinyl Estradiol Tablets USP; Drospirenone and Ethinyl Estradiol Tablets USP 21; Drospirenone and Ethinyl Estradiol Tablets USP 28; Drospirenone and Ethinyl estradiol; Drospirenone and ethinyl estradiol; Drospirenone, Ethinyl Estradiol and Levomefolate Calcium and Levomefolate Calcium; Drospirenone/Ethinyl Estradiol/Levomefolate Calcium and Levomefolate Calcium; Drospirenone/ethinyl estradiol/levomefolate calcium and levomefolate calcium; Drovelis; Gianvi; Jasmiel; Lo-Zumandimine; Loryna; Lydisilka; Mya; Nextstellis; Nikki; Ocella; Qismette 21; Qismette 28; Rajani; Safyral; Slynd; Syeda; Tydemy; Vestura; Yasmin; Yasmin 21; Yasmin 28; Yasmin Plus; Yaz; Yaz Plus; Zamine 21; Zamine 28; Zarah; Zarah 21; Zarah 28; Zumandimine

$$$$