Mrv1909 12201918122D          

 34 35  0  0  0  0            999 V2000
   -2.6692    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    1.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3837    1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.2524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    1.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0220    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    2.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    3.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -3.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654   -2.1838    0.0000 O   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
  4  3  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 30  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  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
 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
 30 31  1  0  0  0  0
 31 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+/m0/s1

> <INCHI_KEY>
SRAHBOKVSSZEHQ-LSDHHAIUSA-N

> <FORMULA>
C20H25N3O10S

> <MOLECULAR_WEIGHT>
499.492

> <EXACT_MASS>
499.126064725

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.99914687867318

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0898720096979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.9779915180000007

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.293159220534749

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5803090490573877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4604428528108568

> <JCHEM_POLAR_SURFACE_AREA>
207.47999999999996

> <JCHEM_REFRACTIVITY>
114.22709999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03558

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SP-876

> <SYNONYMS>
1-[(4-{[(1S)-1,3-Dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-β-alanine

$$$$