Mrv1533005141521462D          

 30 30  0  0  0  0            999 V2000
    7.7974  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075  -11.1668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877  -12.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679  -13.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379  -13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877  -14.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177  -13.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375  -12.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -12.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172  -10.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -6.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0168   -8.8282    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    6.9873   -8.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -9.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -6.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  4  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  3  21  -1  22   1  30  -1
M  RAD  1  22   2
M  END
> <DATABASE_ID>
CHEM042363

> <DATABASE_NAME>
chemdb

> <SMILES>
[N+]C(CCC(=O)NC(CSC(CC1=CC=CC=C1)=NO)C(=O)NCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/q+1/p-2

> <INCHI_KEY>
BECWZJBDSRKPJZ-UHFFFAOYSA-L

> <FORMULA>
C18H20N4O7S

> <MOLECULAR_WEIGHT>
436.44

> <EXACT_MASS>
436.105818754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42172452176186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl}carbamoyl)propyl]azaniumyl

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.9767347571218483

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4834928843227355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7362570843265108

> <JCHEM_PKA_STRONGEST_BASIC>
0.9686146698134104

> <JCHEM_POLAR_SURFACE_AREA>
194.10999999999999

> <JCHEM_REFRACTIVITY>
127.27839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl]carbamoyl}propyl)ammonio

> <JCHEM_VEBER_RULE>
0

> <NAME>
phenylacetohydroximoyl-glutathione

$$$$