
  Mrv0541 02231218492D          

 60 64  0  0  0  0            999 V2000
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    1.6190    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1093    1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1017    3.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  2  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000201

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CCC(O)=O)=C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <FORMULA>
C40H38N4O16

> <MOLECULAR_WEIGHT>
830.7469

> <EXACT_MASS>
830.228281188

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11525153386853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
3.512340196666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.4816110444902053

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.108325482263556

> <JCHEM_POLAR_SURFACE_AREA>
355.76

> <JCHEM_REFRACTIVITY>
201.32140000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
