Mrv1909 12201920492D          

 60 64  0  0  0  0            999 V2000
    3.9638    4.0755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -5.8245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -7.1512    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.9638    4.9005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7888    4.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    4.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -6.2370    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6934   -6.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -2.9370    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8953    2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -5.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 47  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 48  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 31  1  0  0  0  0
 13 44  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 22 36  2  0  0  0  0
 22 37  1  0  0  0  0
 24 32  1  0  0  0  0
 25 35  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  2  0  0  0  0
 32 45  1  0  0  0  0
 35 43  2  0  0  0  0
 35 46  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 44  2  0  0  0  0
 42 44  1  0  0  0  0
 43 48  1  0  0  0  0
 45 49  2  0  0  0  0
 46 50  2  0  0  0  0
 47 51  2  0  0  0  0
 48 52  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  4   3   1   4  -1   7  -1  12   1
M  END
> <DATABASE_ID>
DB15594

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCOC1=CC=C(NC2=CC=C(C=C2)C(=C2\C=C/C(/C=C2C)=[N+](/CC)CC2=CC(=CC=C2)S([O-])(=O)=O)\C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S([O-])(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1

> <INCHI_KEY>
RWVGQQGBQSJDQV-UHFFFAOYSA-M

> <FORMULA>
C47H48N3NaO7S2

> <MOLECULAR_WEIGHT>
854.02

> <EXACT_MASS>
853.28313753

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9931117858728881

> <JCHEM_AVERAGE_POLARIZABILITY>
91.89316320129457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.644339295513452

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.583461385869643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2574811717832546

> <JCHEM_PKA_STRONGEST_BASIC>
3.727068356320321

> <JCHEM_POLAR_SURFACE_AREA>
141.90999999999997

> <JCHEM_REFRACTIVITY>
258.3204999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15594

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Brilliant blue G

> <SYNONYMS>
Acid Blue 90; Brilliant blue G; C.I. Acid Blue 90; Coomassie Brilliant Blue G

> <PRODUCTS>
Tissueblue

$$$$