Mrv1652306031608332D          

 53 56  0  0  0  0            999 V2000
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    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
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  2  0  0  0  0
 22 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  2  0  0  0  0
 29  5  1  4  0  0  0
 29 25  2  0  0  0  0
 30 15  1  4  0  0  0
 30 26  2  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32 23  2  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 36 35  2  0  0  0  0
 37 24  1  0  0  0  0
 49  6  1  0  0  0  0
 49  7  1  0  0  0  0
 50  2  1  0  0  0  0
 50  8  1  0  0  0  0
 50 38  2  0  0  0  0
 50 39  2  0  0  0  0
 51 16  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 42  2  0  0  0  0
 52 21  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 45  2  0  0  0  0
 53 22  1  0  0  0  0
 53 46  1  0  0  0  0
 53 47  2  0  0  0  0
 53 48  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044768

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)NC1=C(C=CC(=C1)N=C1NC(F)=NC(N1)=NCCOCCS(=O)(=O)C=C)\N=N\C1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+

> <INCHI_KEY>
HYEFCMYYZLVGFL-ULDVOPSXSA-N

> <FORMULA>
C26H26FN9O13S4

> <MOLECULAR_WEIGHT>
819.78

> <EXACT_MASS>
819.051694792

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
75.62896286419274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(E)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-6.537293742881812

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
-3.281616392704115

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.067268815726341

> <JCHEM_PKA_STRONGEST_BASIC>
21.418613656937676

> <JCHEM_POLAR_SURFACE_AREA>
348.45

> <JCHEM_REFRACTIVITY>
199.64610000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(E)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-(C-hydroxycarbonimidoylamino)phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid

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