Mrv1909 12152020022D          

 31 33  0  0  0  0            999 V2000
    2.1353   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -4.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -3.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -3.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -3.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613   -4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -5.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -6.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -7.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -7.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905   -9.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343   -7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882   -8.7074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728   -8.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333   -9.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -7.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720   -1.3277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -2.4170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -1.7458    0.0000 F   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
  9 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
M  END
> <DATABASE_ID>
DB16320

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CN1N=C(C=C1C1=CC=C(C=C1)C1=CC(=CC=C1)S(C)(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

> <INCHI_KEY>
ZUMNJDGBYXHASJ-UHFFFAOYSA-N

> <FORMULA>
C21H19F3N2O4S

> <MOLECULAR_WEIGHT>
452.45

> <EXACT_MASS>
452.101762763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0327955584366457e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.198677317767945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(5-{3'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.7002503900000008

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.192137848230708

> <JCHEM_PKA_STRONGEST_BASIC>
0.30946426610950967

> <JCHEM_POLAR_SURFACE_AREA>
78.26

> <JCHEM_REFRACTIVITY>
120.31890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16320

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rovazolac

> <SYNONYMS>
Rovazolac

$$$$