TP3
  Mrv0541 02231217432D          

 31 32  0  0  0  0            999 V2000
   -4.0513   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.6673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6388   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -3.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.4343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9702    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -1.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.6318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 30  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 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
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 31  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04503

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCC[C@]1([H])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1

> <INCHI_KEY>
NDDOUBGQRWFVQM-QWHCGFSZSA-N

> <FORMULA>
C17H20N2O9S

> <MOLECULAR_WEIGHT>
428.414

> <EXACT_MASS>
428.088950938

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9994966688179123

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20929344927824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.10972101466666594

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.95885106336476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4008379972507896

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4605406461912034

> <JCHEM_POLAR_SURFACE_AREA>
178.37999999999997

> <JCHEM_REFRACTIVITY>
96.72419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04503

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp-722

$$$$