Mrv0541 02231219172D          

 54 58  0  0  0  0            999 V2000
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   12.0529  -12.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1760  -11.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912  -12.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1760  -10.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841   -9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4980  -10.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -10.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8939  -12.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010  -12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -9.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895  -12.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367   -8.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367  -13.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6974  -14.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8316  -14.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6035  -15.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1940  -15.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709  -13.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3049   -7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4497   -6.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284   -7.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8014   -9.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4237   -7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -6.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393   -6.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   -6.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2556  -11.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
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 22  3  2  0  0  0  0
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  7  4  1  0  0  0  0
  6  5  2  0  0  0  0
 30  5  1  0  0  0  0
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  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
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 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001952

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-15-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)14-26-18(2)20(4-8-34(45)46)28(40-26)16-32-24(12-38(53)54)21(5-9-35(47)48)29(41-32)13-25(17)39-27/h13-16,39-40H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-14-,27-15-,28-16-,29-13-,30-15-,31-14-,32-16-

> <INCHI_KEY>
NTILFDFSYFWZAA-CYRUMZLOSA-N

> <FORMULA>
C38H38N4O12

> <MOLECULAR_WEIGHT>
742.7279

> <EXACT_MASS>
742.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
79.52823112663059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-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>
1.48

> <JCHEM_LOGP>
2.762435462102892

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.645477331466476

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2713477691679107

> <JCHEM_PKA_STRONGEST_BASIC>
5.225075447890347

> <JCHEM_POLAR_SURFACE_AREA>
281.15999999999997

> <JCHEM_REFRACTIVITY>
188.78860000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacarboxylporphyrin III

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001952

> <GENERIC_NAME>
Hexacarboxylporphyrin III

> <SYNONYMS>
Hexacarboxylic acid porphyrin III; Hexacarboxyporphyrin III

$$$$