Mrv1909 12152018142D          

 42 47  0  0  1  0            999 V2000
    2.6378    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.0146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -2.1896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -2.1896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    0.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034   -0.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  7 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16162

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCN(C[C@]1(CC1=C(C2)N(N=C1)C1=CC=C(F)C=C1)C(=O)C1=CC(=CC=N1)C(F)(F)F)S(=O)(=O)C1=NN(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1

> <INCHI_KEY>
HWJYJKAURRIWJM-GKVSMKOHSA-N

> <FORMULA>
C26H23F4N7O3S

> <MOLECULAR_WEIGHT>
589.57

> <EXACT_MASS>
589.151921455

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.384142491174968e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
53.41048891459694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4aR,8aS)-1-(4-fluorophenyl)-6-[(2-methyl-2H-1,2,3-triazol-4-yl)sulfonyl]-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[3,4-f]indazole-4a-carbonyl]-4-(trifluoromethyl)pyridine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.421676682333335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3815772167414844

> <JCHEM_POLAR_SURFACE_AREA>
115.86999999999999

> <JCHEM_REFRACTIVITY>
152.6378

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16162

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Exicorilant

> <SYNONYMS>
Exicorilant

$$$$