Mrv1652305231919152D          

 44 48  0  0  0  0            999 V2000
   14.7134   -7.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118   -3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4258   -6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1083   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0300   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -7.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -7.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509   -7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -4.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1423   -7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -6.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -4.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -6.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -4.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924   -6.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8547   -6.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   -8.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2198   -2.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4418   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991   -8.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5230   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 19  2  0  0  0  0
 12 28  2  0  0  0  0
 12 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 33  1  0  0  0  0
 14 28  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 23 28  1  0  0  0  0
 23 32  2  0  0  0  0
 24 27  2  0  0  0  0
 24 31  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  2  0  0  0  0
 26 37  1  0  0  0  0
 26 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 42  1  0  0  0  0
  9 43  1  0  0  0  0
 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022173

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-

> <INCHI_KEY>
QXNKGOQXMZXHIB-AMPAVEGJSA-N

> <FORMULA>
C34H38N4O6

> <MOLECULAR_WEIGHT>
598.6887

> <EXACT_MASS>
598.279134968

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.31820180027104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.850597348581895

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.963500042403599

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.470578239810551

> <JCHEM_PKA_STRONGEST_BASIC>
4.884013516058543

> <JCHEM_POLAR_SURFACE_AREA>
172.42

> <JCHEM_REFRACTIVITY>
166.9080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022173

> <GENERIC_NAME>
Hematoporphyrin IX

$$$$