
  Mrv0541 02231218552D          

 60 64  0  0  0  0            999 V2000
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    1.3647   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1965   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1690    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0556    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000248

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O16/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/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
HUHWZXWWOFSFKF-UHFFFAOYSA-N

> <FORMULA>
C40H44N4O16

> <MOLECULAR_WEIGHT>
836.7946

> <EXACT_MASS>
836.27523138

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
81.5514750357378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.3885468186666658

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.5861502444706224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2116775904243284

> <JCHEM_POLAR_SURFACE_AREA>
361.55999999999995

> <JCHEM_REFRACTIVITY>
206.9264000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrinogen-III

> <JCHEM_VEBER_RULE>
0

$$$$
