Mrv0541 05041408342D          

 29 31  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2827   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  6  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  2  0  0  0  0
 17 21  1  1  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 15 28  1  1  0  0  0
 17 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08279

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CC[C@@]([H])(CC1)C(=O)N(C(C)C)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-

> <INCHI_KEY>
RZXQBIKGWSLVEK-JCNLHEQBSA-N

> <FORMULA>
C22H27NO3S

> <MOLECULAR_WEIGHT>
385.52

> <EXACT_MASS>
385.171164425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996370680028569

> <JCHEM_AVERAGE_POLARIZABILITY>
43.51257638370914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)(1r,4r)-4-methylcyclohexaneamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.463322275000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.559983373506332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.052733098411637

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
108.02149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

$$$$