
  Mrv0541 02231219262D          

 60 64  0  0  0  0            999 V2000
   29.3550   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9995  -11.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7651   -5.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2438  -11.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9574   -7.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2888   -3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4367  -12.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7262   -9.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1865   -3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8598  -10.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999   -6.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3035  -12.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4407   -8.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1278  -12.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5978   -4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4054   -8.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3490   -7.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6155   -8.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1362   -8.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3766   -9.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6037  -11.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -6.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4416  -10.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0585   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2368   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5423   -9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2131   -7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4103  -11.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1552   -9.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2786  -11.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4470   -5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5400   -7.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9166   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8891   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8642   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8365   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0504  -11.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6608   -6.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1003  -10.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5333   -4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3010   -7.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7779   -4.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9477  -12.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4408   -8.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382   -6.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1114   -9.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7150  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0838   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6874   -6.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382  -10.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680   -9.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7620   -6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8835   -8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8697   -8.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9636  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7896  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9360   -6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8835   -8.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 39  1  0  0  0  0
  3 38  1  0  0  0  0
  4 37  1  0  0  0  0
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  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 40  2  0  0  0  0
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 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000447

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(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)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)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>
QTTNOSKSLATGQB-UHFFFAOYSA-N

> <FORMULA>
C40H44N4O16

> <MOLECULAR_WEIGHT>
836.7946

> <EXACT_MASS>
836.27523138

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
84.04885896753298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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>
3.637787417773223

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2696010339864108

> <JCHEM_POLAR_SURFACE_AREA>
361.56000000000006

> <JCHEM_REFRACTIVITY>
206.92640000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrinogen I

> <JCHEM_VEBER_RULE>
0

$$$$
