
  Mrv0541 02231218562D          

 61 64  0  0  0  0            999 V2000
    1.6883    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    0.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -0.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6807   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -2.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1230   -4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8172   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -4.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -4.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7559    2.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 59 61  2  0  0  0  0
  5  8  2  0  0  0  0
 16 18  2  0  0  0  0
 33 35  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000271

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=CN4)N3)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)

> <INCHI_KEY>
WDFJYRZCZIUBPR-UHFFFAOYSA-N

> <FORMULA>
C40H46N4O17

> <MOLECULAR_WEIGHT>
854.8098

> <EXACT_MASS>
854.285796066

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.68481619192133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9672566426666659

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.626386055193484

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253943717832704

> <JCHEM_POLAR_SURFACE_AREA>
381.78999999999996

> <JCHEM_REFRACTIVITY>
209.9212000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymethylbilane

> <JCHEM_VEBER_RULE>
0

$$$$
