Mrv0541 02231217012D          

 34 35  0  0  1  0            999 V2000
   -4.0197    3.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03558

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=SRAHBOKVSSZEHQ-CABCVRRESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04197217789088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
499.126064725

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.9779915180000007

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
499.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2931642641427015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5803339816964055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2710179202200997

> <JCHEM_POLAR_SURFACE_AREA>
207.47999999999996

> <JCHEM_REFRACTIVITY>
114.22709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp-876

$$$$