Mrv1652306031608392D          

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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    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
  5  3  1  0  0  0  0
 11  1  1  0  0  0  0
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 43 41  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044890

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(CN=C2NC=NC(F)=C2Cl)=C(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H19ClFN5O8S2/c1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35/h2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)

> <INCHI_KEY>
XFDFWLMDUMISEF-UHFFFAOYSA-N

> <FORMULA>
C26H19ClFN5O8S2

> <MOLECULAR_WEIGHT>
648.03

> <EXACT_MASS>
647.0347608

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
58.076206194763586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.013478275698905

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2646980534617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.853649387333612

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4483995055900607

> <JCHEM_POLAR_SURFACE_AREA>
217.67999999999995

> <JCHEM_REFRACTIVITY>
165.99790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-4-[(2-{[(5-chloro-6-fluoro-3H-pyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxoanthracene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid

$$$$