Mrv0541 05061306462D
35 38 0 0 0 0 999 V2000
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 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
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4467 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
11 9 2 0 0 0 0
11 10 1 0 0 0 0
12 5 2 0 0 0 0
12 9 1 0 0 0 0
13 6 2 0 0 0 0
13 11 1 0 0 0 0
14 3 2 0 0 0 0
15 4 2 0 0 0 0
15 14 1 0 0 0 0
16 7 2 0 0 0 0
16 14 1 0 0 0 0
17 8 2 0 0 0 0
17 15 1 0 0 0 0
18 10 2 0 0 0 0
19 13 1 0 0 0 0
20 18 1 0 0 0 0
20 19 2 0 0 0 0
21 16 1 0 0 0 0
22 19 1 0 0 0 0
22 21 2 0 0 0 0
23 20 1 0 0 0 0
33 12 1 0 0 0 0
33 24 1 0 0 0 0
33 25 2 0 0 0 0
33 26 2 0 0 0 0
34 17 1 0 0 0 0
34 27 1 0 0 0 0
34 28 2 0 0 0 0
34 29 2 0 0 0 0
35 18 1 0 0 0 0
35 30 1 0 0 0 0
35 31 2 0 0 0 0
35 32 2 0 0 0 0
M END
> <DATABASE_ID>
FDB010867
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+
> <INCHI_KEY>
IRPXADUBAQAOKL-QURGRASLSA-N
> <FORMULA>
C20H14N2O10S3
> <MOLECULAR_WEIGHT>
538.528
> <EXACT_MASS>
537.981056748
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
50.112240244528074
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
> <ALOGPS_LOGP>
-0.98
> <JCHEM_LOGP>
-1.9760086463481734
> <ALOGPS_LOGS>
-4.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
-2.758381745878289
> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3529682202098483
> <JCHEM_PKA_STRONGEST_BASIC>
-1.138876220582738
> <JCHEM_POLAR_SURFACE_AREA>
208.05999999999997
> <JCHEM_REFRACTIVITY>
127.12579999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010867
> <GENERIC_NAME>
Amaranth
$$$$