Mrv0541 02241221472D          

 20 20  0  0  0  0            999 V2000
    3.1356   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -0.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   -0.7405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1369   -0.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1369   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5494   -2.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -2.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5890   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2021   -2.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7605   -0.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -1.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.9780    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023952

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)NC(CSN\N=C1/N=CN=C1C(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N6O4S/c1-4(16)13-5(9(18)19)2-20-15-14-8-6(7(10)17)11-3-12-8/h3,5,15H,2H2,1H3,(H2,10,17)(H,13,16)(H,18,19)/b14-8-

> <INCHI_KEY>
PRJLAFYIJBKNFG-ZSOIEALJSA-N

> <FORMULA>
C9H12N6O4S

> <MOLECULAR_WEIGHT>
300.294

> <EXACT_MASS>
300.064073592

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.238488666899713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-2.2098006443333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.309321118374257

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.309560884936818

> <JCHEM_PKA_STRONGEST_BASIC>
0.8323231367553652

> <JCHEM_POLAR_SURFACE_AREA>
158.6

> <JCHEM_REFRACTIVITY>
79.77029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(4Z)-5-carbamoylimidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tinctormine

> <CAS>
149475-43-4

$$$$