Mrv1652306031608372D          

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   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 46  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044853

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)NC1=C(C=CC(=C1)N=C1NC(F)=NC(N1)=NCCS(O)(=O)=O)\N=N\C1=C(C=C(C=C1)\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22FN11O10S3/c25-21-30-23(27-9-10-47(38,39)40)32-24(31-21)28-14-3-7-17(19(11-14)29-22(26)37)35-36-18-8-4-15(12-20(18)49(44,45)46)34-33-13-1-5-16(6-2-13)48(41,42)43/h1-8,11-12H,9-10H2,(H3,26,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,30,31,32)/b34-33+,36-35+

> <INCHI_KEY>
JVLTWZXUFNCTPH-WXBFSDFVSA-N

> <FORMULA>
C24H22FN11O10S3

> <MOLECULAR_WEIGHT>
739.69

> <EXACT_MASS>
739.069727637

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
68.8697937884192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-2-[4-({6-fluoro-4-[(2-sulfoethyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-3.7833715372791037

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
-3.102512639497416

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.260799280174337

> <JCHEM_PKA_STRONGEST_BASIC>
21.427091624625334

> <JCHEM_POLAR_SURFACE_AREA>
329.8

> <JCHEM_REFRACTIVITY>
188.93120000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-[4-({4-fluoro-6-[(2-sulfoethyl)imino]-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-2-(C-hydroxycarbonimidoylamino)phenyl]diazen-1-yl]-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(4-(4-fluoro-6-(2-sulfoethylamino)-[1,3,5]triazin-2-ylamino)-2-ureidophenylazo)-5-(4-sulfophenylazo)benzene-1-sulfonic acid

$$$$