Mrv1652306031609262D          

 40 43  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -4.1250    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
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   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
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  4  0  0  0
 22 19  2  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 15  1  0  0  0  0
 27 26  2  0  0  0  0
 28  8  1  0  0  0  0
 29 12  1  0  0  0  0
 30 16  1  0  0  0  0
 31 28  2  0  0  0  0
 32 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 33  1  0  0  0  0
 39 34  2  0  0  0  0
 39 35  2  0  0  0  0
 40 13  1  0  0  0  0
 40 36  1  0  0  0  0
 40 37  2  0  0  0  0
 40 38  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045557

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=C(C=C1)N(=O)=O)\N=N\C1=C(O)C2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)N=C1NC(Cl)=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)/b27-26+

> <INCHI_KEY>
LHEVLMRYPUXYKU-CYYJNZCTSA-N

> <FORMULA>
C19H13ClN8O10S2

> <MOLECULAR_WEIGHT>
612.93

> <EXACT_MASS>
611.9884587

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49335958222864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.4990609378806594

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.482229890736165

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1329029747043755

> <JCHEM_PKA_STRONGEST_BASIC>
0.9558940164372609

> <JCHEM_POLAR_SURFACE_AREA>
292.36999999999995

> <JCHEM_REFRACTIVITY>
153.3395000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid]

$$$$