Harderoporphyrin.mol
  Mrv1652305231919192D          

 45 49  0  0  0  0            999 V2000
   -1.8008    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    0.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    0.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -1.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -3.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -4.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -3.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -0.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.1858    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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 19 30  1  0  0  0  0
 18 35  1  0  0  0  0
  7 41  1  0  0  0  0
  6 36  1  0  0  0  0
 25 13  1  0  0  0  0
  1 42  1  0  0  0  0
 12 43  1  0  0  0  0
 42 31  1  0  0  0  0
 35 44  2  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000683

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
KECOXFKVIHSIBO-UJJXFSCMSA-N

> <FORMULA>
C35H36N4O6

> <MOLECULAR_WEIGHT>
608.6835

> <EXACT_MASS>
608.263484904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
69.90952968238936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15,19-bis(2-carboxyethyl)-9-ethenyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
5.801804282995526

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.041865583669789

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6247141246692554

> <JCHEM_PKA_STRONGEST_BASIC>
5.109589177230174

> <JCHEM_POLAR_SURFACE_AREA>
169.26

> <JCHEM_REFRACTIVITY>
170.03350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[15,19-bis(2-carboxyethyl)-9-ethenyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000683

> <GENERIC_NAME>
Harderoporphyrin

> <SYNONYMS>
3,8,13,17-tetramethyl-12-vinyl-2,7,18-Porphinetripropionate; 3,8,13,17-tetramethyl-12-vinyl-2,7,18-Porphinetripropionic acid; 4,6,7-Tris(2-carboxyethyl)-1,3,5,8-tetramethyl-2-vinylporphyrin

$$$$