Mrv1718006171812462D          

 37 39  0  0  0  0            999 V2000
    0.3417    2.0557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    0.4024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    2.0994    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7963    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    2.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -2.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -2.9915    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
 32 25  1  0  0  0  0
 33 25  1  0  0  0  0
 34 31  1  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  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  1   9   1
M  END
> <DATABASE_ID>
DB09136

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/p+1

> <INCHI_KEY>
YFKDCGWIINMRQY-UHFFFAOYSA-O

> <FORMULA>
C27H33N2O6S2

> <MOLECULAR_WEIGHT>
545.69

> <EXACT_MASS>
545.177455559

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
58.059277083099865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
2.048418755586162

> <ALOGPS_LOGS>
-5.79

> <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>
114.99

> <JCHEM_REFRACTIVITY>
171.8147

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09136

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isosulfan blue

> <SYNONYMS>
Isosulfan blue inner salt

> <PRODUCTS>
Isosulfan Blue; Lymphazurin; Lymphazurin 1%

> <SALTS>
Isosulfan blue

$$$$