Mrv0541 05061310012D
31 33 0 0 0 0 999 V2000
-0.5846 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7546 1.6769 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
-2.0367 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 7.2402 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
-2.0367 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 7.2402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 8.0652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 2.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 2.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 3.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8805 1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 1.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 0.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 5.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 4.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 6.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 1.0957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 5.5902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
8 1 1 0 0 0 0
9 3 1 0 0 0 0
9 5 2 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
12 7 2 0 0 0 0
12 11 1 0 0 0 0
13 6 1 0 0 0 0
14 7 1 0 0 0 0
14 13 2 0 0 0 0
15 8 1 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 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 9 1 0 0 0 0
22 16 1 0 0 0 0
22 21 1 0 0 0 0
23 16 2 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>
FDB016948
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=NN(C(=O)C1\N=N\C1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O)C1=CC(=CC=C1)S(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+
> <INCHI_KEY>
UOJXCGAWGJWRNV-FMQUCBEESA-N
> <FORMULA>
C16H12Cl2N4O7S2
> <MOLECULAR_WEIGHT>
507.325
> <EXACT_MASS>
505.952445552
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
45.45583981020917
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dichloro-2-[(E)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonic acid
> <ALOGPS_LOGP>
0.36
> <JCHEM_LOGP>
-1.1561682809909302
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-2.566201035046075
> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.322097359363812
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8018936555796667
> <JCHEM_POLAR_SURFACE_AREA>
166.12999999999997
> <JCHEM_REFRACTIVITY>
112.00919999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.18e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-2-[(E)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazen-1-yl]benzenesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016948
> <GENERIC_NAME>
C.I. Pigment Yellow
$$$$