Mrv1652305231920082D          

 54 58  0  0  0  0            999 V2000
    8.6052   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -4.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844   -6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -6.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7117   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -7.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -5.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672   -9.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511  -10.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -10.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410  -10.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714  -10.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292   -9.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5279   -5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -7.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -8.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -8.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -9.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 14 12  1  0  0  0  0
 21 13  2  0  0  0  0
 27 13  1  0  0  0  0
 22 14  2  0  0  0  0
 28 14  1  0  0  0  0
 21 15  1  0  0  0  0
 20 15  1  0  0  0  0
 32 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 16  1  0  0  0  0
 30 16  2  0  0  0  0
 26 17  2  0  0  0  0
 19 17  1  0  0  0  0
 29 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  2  0  0  0  0
 31 18  1  0  0  0  0
 26 23  1  0  0  0  0
 33 23  1  0  0  0  0
 25 24  1  0  0  0  0
 34 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 35 30  1  0  0  0  0
 36 28  1  0  0  0  0
 37 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
  6 31  1  0  0  0  0
  1 33  1  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 27  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000780

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

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

> <INCHI_KEY>
VQFYONCZECTVOH-JWLKGTHFSA-N

> <FORMULA>
C38H38N4O12

> <MOLECULAR_WEIGHT>
742.7279

> <EXACT_MASS>
742.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3118065870309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.665003138708111

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.6380170453894944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.261611196134983

> <JCHEM_PKA_STRONGEST_BASIC>
5.214249596482152

> <JCHEM_POLAR_SURFACE_AREA>
281.1599999999999

> <JCHEM_REFRACTIVITY>
188.78860000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000780

> <GENERIC_NAME>
Porphinehexacarboxylic acid

> <SYNONYMS>
21H,23H-Porphinehexacarboxylate; 21H,23H-Porphinehexacarboxylic acid; 3,8-bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-Porphinetetrapropionate; 3,8-bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-Porphinetetrapropionic acid; Porphinehexacarboxylate

$$$$