Mrv2304 06012321012D          

 43 46  0  0  1  0            999 V2000
    4.9224    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5717   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    2.7975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    2.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744    1.6485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.8594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    1.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    2.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    0.2357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.5043    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.7065    2.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 36  1  0  0  0  0
 16 40  1  0  0  0  0
 19 17  1  0  0  0  0
 17 26  1  0  0  0  0
 19 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 43  1  1  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 32  2  0  0  0  0
 22 36  1  0  0  0  0
 23 33  2  0  0  0  0
 23 40  1  0  0  0  0
 24 32  1  0  0  0  0
 24 35  1  0  0  0  0
 25 34  2  0  0  0  0
 25 37  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 36  1  0  0  0  0
 34 41  1  0  0  0  0
 38 41  2  0  0  0  0
 39 41  2  0  0  0  0
M  CHG  2  37  -1  42   1
M  END
> <DATABASE_ID>
DB17863

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[H][C@@]1(C)CN(C2=C(C=CC(=N2)N2C=CC(OCCC3(CC3)C(F)(F)F)=N2)C(\[O-])=N\S(=O)(=O)C2=CC=CC=C2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32F3N5O4S.K/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31;/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37);/q;+1/p-1/t19-;/m0./s1

> <INCHI_KEY>
BWMSVLSYIQHCQP-FYZYNONXSA-M

> <FORMULA>
C28H31F3KN5O4S

> <MOLECULAR_WEIGHT>
629.74

> <EXACT_MASS>
629.16859165

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.034996978166763

> <JCHEM_AVERAGE_POLARIZABILITY>
58.560232343758315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium (Z)-N-(benzenesulfonyl)-6-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidate

> <JCHEM_LOGP>
6.671039803000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
160.45860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
potassium (Z)-N-(benzenesulfonyl)-6-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}pyrazol-1-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17863

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Potassium (Benzenesulfonyl)({[6-(3-{2-[1-(Trifluoromethyl)Cyclopropyl]Ethoxy}-1H-Pyrazol-1-Yl)-2-[(4S)-2,2,4-Trimethylpyrrolidin-1-Yl]Pyridin-3-Yl]Carbonyl})Azanide

$$$$