Mrv1909 12152018152D          

 38 42  0  0  1  0            999 V2000
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    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -3.2858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.6616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -2.1832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -3.1406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -1.5163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 14  5  1  0  0  0  0
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 22 23  2  0  0  0  0
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  2 37  1  0  0  0  0
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 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16221

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1

> <INCHI_KEY>
VHZPUDNSVGRVMB-RXDLHWJPSA-N

> <FORMULA>
C28H29F5O3

> <MOLECULAR_WEIGHT>
508.529

> <EXACT_MASS>
508.203685609

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.562459545896537e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
49.028994758316436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-(4-acetylphenyl)-1-hydroxy-11a-methyl-1-(1,1,2,2,2-pentafluoroethyl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.174117124333334

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.08730254147252

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.806206901663215

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195755156198382

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
125.59219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16221

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lonaprisan

> <SYNONYMS>
Lonaprisan

$$$$