698
  Mrv0541 02241213162D          

 34 36  0  0  0  0            999 V2000
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   -0.9933    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    1.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6607    0.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4453    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.0483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6670   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4 33  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 34  1  6  0  0  0
  5  6  1  1  0  0  0
  5 20  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
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 17 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07199

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

> <INCHI_KEY>
SWYJAQWTBADJTB-RHGYRFJNSA-N

> <FORMULA>
C24H30N2O5S

> <MOLECULAR_WEIGHT>
458.57

> <EXACT_MASS>
458.18754277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9977738937774896

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66876551206592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.483213356469119

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.395976018532598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612189188304605

> <JCHEM_PKA_STRONGEST_BASIC>
2.0687718992427033

> <JCHEM_POLAR_SURFACE_AREA>
107.79999999999998

> <JCHEM_REFRACTIVITY>
120.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID

$$$$