Mrv1572004221603182D          

 54 58  0  0  0  0            999 V2000
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    4.9034   -6.6872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    4.0873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -8.3110    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  4  0  0  0
  9  7  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  2  0  0  0  0
  9 23  1  4  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 32 24  1  0  0  0  0
 33 19  2  0  0  0  0
 33 25  1  0  0  0  0
 34 20  2  0  0  0  0
 34 32  1  0  0  0  0
 35 21  2  0  0  0  0
 35 33  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 22 38  1  4  0  0  0
 39 23  2  0  0  0  0
 40 34  1  0  0  0  0
 40 36  2  0  0  0  0
 41 35  1  0  0  0  0
 41 37  2  0  0  0  0
 42  1  1  0  0  0  0
 42  2  1  0  0  0  0
 42 38  1  0  0  0  0
 42 40  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 39 43  1  4  0  0  0
 43 41  1  0  0  0  0
 44 28  1  0  0  0  0
 44 36  1  0  0  0  0
 44 38  2  0  0  0  0
 45 29  1  0  0  0  0
 45 37  1  0  0  0  0
 45 39  1  0  0  0  0
 52 30  1  0  0  0  0
 52 46  2  0  0  0  0
 52 47  1  0  0  0  0
 52 48  2  0  0  0  0
 53 31  1  0  0  0  0
 53 49  1  0  0  0  0
 53 50  2  0  0  0  0
 53 51  2  0  0  0  0
M  CHG  4  44   1  47  -1  49  -1  54   1
M  END
> <DATABASE_ID>
CHEM016730

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS([O-])(=O)=O)C3=C(C4=CC=CC=C4C=C3)C2(C)C)N(CCCCS([O-])(=O)=O)C2=C1C1=CC=CC=C1C=C2

> <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_POLARIZABILITY>
86.72912191266772

> <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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
6.053551064213665

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.30677117147386124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9356999106150496

> <JCHEM_PKA_STRONGEST_BASIC>
2.6553146955482974

> <JCHEM_POLAR_SURFACE_AREA>
120.64999999999998

> <JCHEM_REFRACTIVITY>
228.88310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Indocyanine green

> <CAS>
3599-32-4

$$$$