Mrv2304 08022320152D          

 54 58  0  0  0  0            999 V2000
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   -4.3715    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1749    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
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  5 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 36 45  1  0  0  0  0
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 47 48  2  0  0  0  0
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 51 52  2  0  0  0  0
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 48 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 45 54  1  0  0  0  0
M  CHG  4   1   1  14   1  20  -1  42  -1
M  END
> <DATABASE_ID>
DB16024

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS([O-])(=O)=O)C3=CC=C4C=CC=CC4=C3C2(C)C)N(CCCCS([O-])(=O)=O)C2=CC=C3C=CC=CC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1

> <INCHI_KEY>
MOFVSTNWEDAEEK-UHFFFAOYSA-M

> <FORMULA>
C43H47N2NaO6S2

> <MOLECULAR_WEIGHT>
774.97

> <EXACT_MASS>
774.27732387

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4345048600802244

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07737217419438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

> <JCHEM_LOGP>
6.049278883904668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.3064099148390301

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9355888130974745

> <JCHEM_PKA_STRONGEST_BASIC>
4.854842341395891

> <JCHEM_POLAR_SURFACE_AREA>
120.65

> <JCHEM_REFRACTIVITY>
228.88309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
indocyanine green

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16024

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Indocyanine green

> <SYNONYMS>
Indocyanine green

$$$$