Mrv1572004191601192D          

 54 57  0  0  0  0            999 V2000
    7.1447   -2.4750    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   -2.8875    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -2.1434   -2.8875    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
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -6.4302   -6.1875    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
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -7.8592   -6.1875    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
   -5.0013   -3.7125    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
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
    3.5724   -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
    1.4289   -1.6500    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
    3.5724   -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
   -8.5737   -6.6000    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
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -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
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  5  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
    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
    0.0000   -0.0000    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
    2.8579   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Na  0  3  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
  5  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23  4  2  0  0  0  0
 23  5  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 21  1  0  0  0  0
 31 30  2  0  0  0  0
 32 28  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  2  0  0  0  0
 35 22  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  1  0  0  0  0
 38 24  1  0  0  0  0
 39 23  1  0  0  0  0
 40 25  1  0  0  0  0
 41 27  1  0  0  0  0
 41 38  2  0  0  0  0
 42 32  1  0  0  0  0
 42 40  2  0  0  0  0
 43 33  1  0  0  0  0
 43 39  2  0  0  0  0
 44 34  1  0  0  0  0
 51 28  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 47  2  0  0  0  0
 52 29  1  0  0  0  0
 52 48  1  0  0  0  0
 52 49  2  0  0  0  0
 52 50  2  0  0  0  0
M  CHG  4  44  -1  45  -1  53   1  54   1
M  END
> <DATABASE_ID>
CHEM004364

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].NC1=CC(N)=C(C=C1)\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=C(C=C2C=C(C(\N=N\C3=CC=CC=C3)=C([O-])C2=C1N)S(O)(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b41-38+,42-40+,43-39+;;

> <INCHI_KEY>
XRPLBRIHZGVJIC-UVHCWRHYSA-L

> <FORMULA>
C34H25N9Na2O7S2

> <MOLECULAR_WEIGHT>
781.73

> <EXACT_MASS>
781.11137509

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
76.675950257291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 8-amino-7-[(E)-2-{4'-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(E)-2-phenyldiazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.95313497256592

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2312012505716075

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8697044813289008

> <JCHEM_PKA_STRONGEST_BASIC>
3.5975996189603547

> <JCHEM_POLAR_SURFACE_AREA>
286.85

> <JCHEM_REFRACTIVITY>
217.35710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 8-amino-7-[(E)-2-{4'-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(E)-2-phenyldiazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Direct Black 38

> <CAS>
1937-37-7

> <SYNONYMS>
CI Direct Black 38 (see Benzidine, dyes metabolized to); disodium 4-amino-3-[(E)-2-{4'-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate; Disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

$$$$