Heptaporphyrin I.mol
  Mrv1652305231919492D          

 57 61  0  0  0  0            999 V2000
   -1.5284   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    4.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    3.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    0.3741    0.0000 O   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  2  0  0  0  0
 26 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 19 29  1  0  0  0  0
  7 37  1  0  0  0  0
  6 32  1  0  0  0  0
 38 30  1  0  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 13 25  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 12 47  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 18 52  1  0  0  0  0
 29 31  1  0  0  0  0
 31 57  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022214

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C(CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-

> <INCHI_KEY>
GWTVAIDNCPVMLP-YBWGHNILSA-N

> <FORMULA>
C39H38N4O14

> <MOLECULAR_WEIGHT>
786.7374

> <EXACT_MASS>
786.238451944

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
82.3691397518825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-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>
1.17

> <JCHEM_LOGP>
2.8680260846373993

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.6026498497799486

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.229921310097615

> <JCHEM_PKA_STRONGEST_BASIC>
5.1479339427348485

> <JCHEM_POLAR_SURFACE_AREA>
318.46

> <JCHEM_REFRACTIVITY>
195.05500000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-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

> <FOODB_ID>
FDB022214

> <GENERIC_NAME>
Heptacarboxylporphyrin I

$$$$