Deuteroporphyrin IX.mol
  Mrv1652305231918232D          

 38 42  0  0  0  0            999 V2000
   -1.9310    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -3.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
  6 30  1  0  0  0  0
 25 13  1  0  0  0  0
  1 36  1  0  0  0  0
 12 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022126

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(C=C4C)\C=C\1/N\2)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

> <INCHI_KEY>
KWKUIRGQJJFUCG-LMKUSPAJSA-N

> <FORMULA>
C30H30N4O4

> <MOLECULAR_WEIGHT>
510.5836

> <EXACT_MASS>
510.226705468

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.99014280175143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
5.0406610936079

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.253449210582551

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7842434686733006

> <JCHEM_PKA_STRONGEST_BASIC>
5.125907975325133

> <JCHEM_POLAR_SURFACE_AREA>
131.96

> <JCHEM_REFRACTIVITY>
144.43860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022126

> <GENERIC_NAME>
Deuteroporphyrin IX

$$$$