G23
  Mrv0541 02241213392D          

 34 36  0  0  0  0            999 V2000
    0.4167   -1.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0042    0.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042    0.8600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7103    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -1.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.4500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    0.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  6  0  0  0
  2  3  1  6  0  0  0
  2 24  1  0  0  0  0
  2 31  1  0  0  0  0
  2 33  1  1  0  0  0
  3  4  1  0  0  0  0
  3 25  1  6  0  0  0
  3 34  1  6  0  0  0
  4 26  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07806

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

> <INCHI_KEY>
UDMBRVGTYILYDX-SVFBPWRDSA-N

> <FORMULA>
C23H27N3O4S

> <MOLECULAR_WEIGHT>
441.543

> <EXACT_MASS>
441.172227057

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19515726250884688

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01167021705883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.2521382314280746

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.320264346670683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8948316837865122

> <JCHEM_PKA_STRONGEST_BASIC>
6.188985402660343

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999999

> <JCHEM_REFRACTIVITY>
118.93709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID

$$$$