
  Mrv0541 02231219012D          

 48 52  0  0  0  0            999 V2000
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   -0.4259   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2471   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5248   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5401   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6275   -4.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7152   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007   -1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3993    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9091   -0.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1142    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  8  2  0  0  0  0
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 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000314

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

> <INCHI_KEY>
NIUVHXTXUXOFEB-UHFFFAOYSA-N

> <FORMULA>
C36H44N4O8

> <MOLECULAR_WEIGHT>
660.7566

> <EXACT_MASS>
660.315914404

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.88389305852107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-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>
1.96

> <JCHEM_LOGP>
4.891239218666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.229360781234833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8015317067975603

> <JCHEM_POLAR_SURFACE_AREA>
212.35999999999996

> <JCHEM_REFRACTIVITY>
181.86080000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coproporphyrinogen

> <JCHEM_VEBER_RULE>
0

$$$$
