Mrv0541 02231218082D          

 37 41  0  0  1  0            999 V2000
    7.1785    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5896    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6514   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4321    0.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -1.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7365   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  2  0  0  0  0
  4 29  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  1  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000184

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

> <INCHI_KEY>
OOLLAFOLCSJHRE-ZHAKMVSLSA-N

> <FORMULA>
C30H37NO4

> <MOLECULAR_WEIGHT>
475.6191

> <EXACT_MASS>
475.272258677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007696214866310665

> <JCHEM_AVERAGE_POLARIZABILITY>
53.911509777019866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.621887189666666

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.553313808244727

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.738411594917892

> <JCHEM_PKA_STRONGEST_BASIC>
4.889632537249009

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
138.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000184

> <NAME>
Ulipristal acetate

> <DRUG_DRUGBANK_ID>
DB08867

> <DRUG_NAME>
Ulipristal

> <CAS_NUMBER>
126784-99-4

> <UNII>
YF7V70N02B

$$$$