Mrv0541 05061306442D
31 33 0 0 0 0 999 V2000
0.1298 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -0.4867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 -0.1418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 7.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -2.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 6.8277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -1.6491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
8 1 1 0 0 0 0
9 2 2 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 7 2 0 0 0 0
12 6 1 0 0 0 0
13 6 2 0 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
14 12 2 0 0 0 0
15 8 1 0 0 0 0
16 15 2 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 9 1 0 0 0 0
20 15 1 0 0 0 0
20 19 2 0 0 0 0
21 8 2 0 0 0 0
22 13 1 0 0 0 0
22 16 1 0 0 0 0
22 21 1 0 0 0 0
23 16 1 0 0 0 0
30 10 1 0 0 0 0
30 24 1 0 0 0 0
30 25 2 0 0 0 0
30 26 2 0 0 0 0
31 14 1 0 0 0 0
31 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 2 0 0 0 0
M END
> <DATABASE_ID>
FDB010800
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+
> <INCHI_KEY>
SWTAMHBAAIVEKW-FMQUCBEESA-N
> <FORMULA>
C16H12Cl2N4O7S2
> <MOLECULAR_WEIGHT>
507.325
> <EXACT_MASS>
505.952445552
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
46.01454618815825
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonic acid
> <ALOGPS_LOGP>
0.42
> <JCHEM_LOGP>
-0.9902511312282968
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
-2.952164446703603
> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.863010085823869
> <JCHEM_PKA_STRONGEST_BASIC>
1.4849469036623175
> <JCHEM_POLAR_SURFACE_AREA>
171.50999999999996
> <JCHEM_REFRACTIVITY>
115.41899999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazol-1-yl}benzenesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010800
> <GENERIC_NAME>
C.I. Acid Yellow 17
$$$$