Mrv2304 09082300082D          

 41 46  0  0  1  0            999 V2000
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    1.0884   -4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  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
    3.3523   -2.7604    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
    6.2102   -1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806   -0.1749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    1.2540    0.0000 F   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
    4.7812   -0.2854    0.0000 O   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
    2.6378   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.5396    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
    3.3523    0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18025

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)N1N=CC2=C1C=C1CCN(C[C@]1(C2)C(=O)C1=CC=CC=N1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H22F4N4O3S/c30-22-6-8-23(9-7-22)37-26-15-21-12-14-36(41(39,40)24-10-4-20(5-11-24)29(31,32)33)18-28(21,16-19(26)17-35-37)27(38)25-3-1-2-13-34-25/h1-11,13,15,17H,12,14,16,18H2/t28-/m1/s1

> <INCHI_KEY>
VXOBXKQLNWYQPQ-NDEPHWFRSA-N

> <FORMULA>
C29H22F4N4O3S

> <MOLECULAR_WEIGHT>
582.57

> <EXACT_MASS>
582.13487441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9676825941025609

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23113269831374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.908087194000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6061789231750874

> <JCHEM_POLAR_SURFACE_AREA>
85.16000000000001

> <JCHEM_REFRACTIVITY>
145.18829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-4H,5H,7H,8H-pyrido[3,4-f]indazole-4a-carbonyl]pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18025

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dazucorilant

> <SYNONYMS>
Methanone, ((4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)-2-pyridinyl-

$$$$