Mrv1718006171812472D          

 38 39  0  0  0  0            999 V2000
   -0.2206    2.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    0.4024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    2.0996    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    2.4778    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2049    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    2.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    0.7903    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5552   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  4  2  0  0  0  0
 18  1  2  0  0  0  0
 19  1  2  0  0  0  0
 20  2  2  0  0  0  0
 21  2  2  0  0  0  0
 22  5  1  0  0  0  0
 23 29  2  0  0  0  0
 24 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  2  0  0  0  0
 29 26  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 33 25  1  0  0  0  0
 34 25  1  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 24  7  2  0  0  0  0
 23 28  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  4   9   1  15  -1  16  -1  32   1
M  END
> <DATABASE_ID>
DBSALT002720

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

> <INCHI_KEY>
NLUFDZBOHMOBOE-UHFFFAOYSA-M

> <FORMULA>
C27H31N2NaO6S2

> <MOLECULAR_WEIGHT>
566.66

> <EXACT_MASS>
566.15212335

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.824330442229645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,4-disulfonate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
2.048418755586162

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.7616294711441007

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5101921127836926

> <JCHEM_PKA_STRONGEST_BASIC>
5.333486400400317

> <JCHEM_POLAR_SURFACE_AREA>
120.64999999999996

> <JCHEM_REFRACTIVITY>
169.57129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,4-disulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002720

> <NAME>
Isosulfan blue

> <DRUG_DRUGBANK_ID>
DB09136

> <DRUG_NAME>
Isosulfan blue

> <CAS_NUMBER>
68238-36-8

> <UNII>
39N9K8S2A4

$$$$