699
  Mrv0541 02241213162D          

 34 36  0  0  0  0            999 V2000
    0.0316    4.1043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    3.4689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    3.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -0.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0587   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.1855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7302    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    0.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2781    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.6094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.5984    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  6  0  0  0
 14 18  1  1  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 27  1  0  0  0  0
 23 34  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  6  0  0  0
 27 33  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07200

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(F)(F)F)[C@@]1([H])C1=CC=CS1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1

> <INCHI_KEY>
ZNCZVHCYBGHCHA-XPIZARPCSA-N

> <FORMULA>
C22H22F3NO5S

> <MOLECULAR_WEIGHT>
469.474

> <EXACT_MASS>
469.117078124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9930506488181208

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77069619607154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
5.007473362000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.757940173878354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099119917113135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4510113448997133

> <JCHEM_POLAR_SURFACE_AREA>
94.91

> <JCHEM_REFRACTIVITY>
109.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID

$$$$