Mrv0541 06151311042D          

 24 25  0  0  0  0            999 V2000
   -1.0934   -5.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -3.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -4.6576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2836   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2609   -5.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00983

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
HCYWNSXLUZRKJX-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O5S

> <MOLECULAR_WEIGHT>
352.405

> <EXACT_MASS>
352.10929245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.013397414760204

> <JCHEM_AVERAGE_POLARIZABILITY>
34.928754523394474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.3677982434767206

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5806615506259694

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6875436460833844

> <JCHEM_PKA_STRONGEST_BASIC>
7.236676392113988

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
87.60560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00983

> <NAME>
Penicilloic acid

> <UNII>
3A8ULT6HAQ

$$$$