Mrv1909 12152018032D          

 36 39  0  0  0  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -4.0144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -5.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -6.1029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -5.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -5.0137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1335   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7507   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -2.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 17 18  3  0  0  0  0
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 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16065

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)N(C(=S)N(C1=O)C1=C(F)C(=C(C=C1)C#N)C(F)(F)F)C1=CN=C(CCCC2=NC=CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3

> <INCHI_KEY>
KCBJGVDOSBKVKP-UHFFFAOYSA-N

> <FORMULA>
C24H19F4N5O2S

> <MOLECULAR_WEIGHT>
517.5

> <EXACT_MASS>
517.119558698

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005356094958012272

> <JCHEM_AVERAGE_POLARIZABILITY>
48.9800015106816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4,4-dimethyl-3-{6-[3-(1,3-oxazol-2-yl)propyl]pyridin-3-yl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluoro-2-(trifluoromethyl)benzonitrile

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.525771679666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.731179758321246

> <JCHEM_POLAR_SURFACE_AREA>
86.26

> <JCHEM_REFRACTIVITY>
125.99780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 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>
DB16065

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Proxalutamide

> <SYNONYMS>
Proxalutamide

$$$$