Mrv2304 09272322352D          

 33 36  0  0  1  0            999 V2000
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    6.6390    3.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.2721    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.3401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18518

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(Cl)=C(C=C1C)C1=C(C)SC(=N1)N(CC#C)[C@@H](CC1CC1)C1=CC=C(C)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1

> <INCHI_KEY>
IEAKXXNRGSLYTQ-DEOSSOPVSA-N

> <FORMULA>
C27H28ClFN2OS

> <MOLECULAR_WEIGHT>
483.04

> <EXACT_MASS>
482.1594906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000068407923133

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38970260652924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine

> <JCHEM_LOGP>
8.878702524333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.1236411602468035

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
135.03859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
C27H28ClFN2OS

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB18518

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Crinecerfont

$$$$