Mrv1572004221603142D          

 21 21  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.0146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  1  0  0  0  0
 12 13  1  4  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 16 10  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  CHG  2  16  -1  21   1
M  END
> <DATABASE_ID>
CHEM016602

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CN1C(CC2=CC(=NNC([O-])=N)C(=O)C=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S.Na/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19;/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19);/q;+1/p-1

> <INCHI_KEY>
HLFCZZKCHVSOAP-UHFFFAOYSA-M

> <FORMULA>
C10H11N4NaO5S

> <MOLECULAR_WEIGHT>
322.27

> <EXACT_MASS>
322.03478492

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.245669225219906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-(1-methyl-6-oxo-2-sulfo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)hydrazinecarboximidate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.5996298160862155

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.632648891808115

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3175548023020225

> <JCHEM_PKA_STRONGEST_BASIC>
5.111037520320483

> <JCHEM_POLAR_SURFACE_AREA>
145.98000000000002

> <JCHEM_REFRACTIVITY>
102.92529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(1-methyl-6-oxo-2-sulfo-2,3-dihydroindol-5-ylidene)hydrazinecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbazochrome sodium sulfonate

> <CAS>
51460-26-5

$$$$