Mrv1718001171817082D          

 72 78  0  0  0  0            999 V2000
    0.0006    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    3.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9035    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528   -3.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3779   -2.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -4.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1403   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3153   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9036    1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -1.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -1.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -0.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    0.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1410    0.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
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  3  8  1  0  0  0  0
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 68 72  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB03853

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(C=C(C=C1)S(O)(=O)=O)\N=N\C1=C(C=C2C(C=CC(NC3=NC(NC4=C(C5=CC(=C(\N=N\C6=C(O)C=CC(=C6)S(O)(=O)=O)C(O)=C5C=C4)S(O)(=O)=O)S(O)(=O)=O)=NC=N3)=C2S(O)(=O)=O)=C1O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+

> <INCHI_KEY>
PJONDRDKCIFXDA-CHQNLTHESA-N

> <FORMULA>
C35H25N9O22S6

> <MOLECULAR_WEIGHT>
1116.01

> <EXACT_MASS>
1114.943837669

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
99.5042195328567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-2-{[4-({5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-1,7-disulfonaphthalen-2-yl}amino)-1,3,5-triazin-2-yl]amino}naphthalene-1,7-disulfonic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
4.755075485000001

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
-3.2491459448858917

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.665377191357405

> <JCHEM_PKA_STRONGEST_BASIC>
-6.530597328956291

> <JCHEM_POLAR_SURFACE_AREA>
519.3100000000001

> <JCHEM_REFRACTIVITY>
252.58299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azo-dye hapten

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03853

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reactive Red 6 hapten

> <SYNONYMS>
azo-dye hapten; RR6 azo-dye hapten

$$$$