Mrv1909 09212215442D          

 33 35  0  0  0  0            999 V2000
    6.8187  -12.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662  -11.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914  -11.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389  -12.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788  -12.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227  -12.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227  -13.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240  -11.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666  -12.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666  -13.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240  -13.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788  -13.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680  -13.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8105  -13.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680  -11.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8105  -11.4695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805  -12.5833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554  -11.1806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791  -10.5978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642  -12.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711   -9.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -9.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541  -10.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -8.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896   -7.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506   -8.4907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -7.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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  6  8  1  0  0  0  0
  5 12  2  0  0  0  0
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  9 15  1  0  0  0  0
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 15 18  1  0  0  0  0
  3 19  2  0  0  0  0
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  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 24 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03549

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)N(C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F)C1=CC(F)=C(C=C1)C(=O)NCO

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F4N4O3S/c1-20(2)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-10-30/h3-8,30H,10H2,1-2H3,(H,27,31)

> <INCHI_KEY>
GCQDHCAKABLTGP-UHFFFAOYSA-N

> <FORMULA>
C21H16F4N4O3S

> <MOLECULAR_WEIGHT>
480.44

> <EXACT_MASS>
480.087924217

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0081312721902383e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.76190072585422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-(hydroxymethyl)benzamide

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.5754101703333325

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.867503780736692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.72804621495979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6601963016956582

> <JCHEM_POLAR_SURFACE_AREA>
96.67

> <JCHEM_REFRACTIVITY>
114.5814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03549

> <NAME>
M6 enzalutamide

> <UNII>
KLY798P76T

$$$$