Mrv1652305231920132D          

 51 55  0  0  0  0            999 V2000
   27.6054  -16.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3715  -18.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5687  -22.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9950  -17.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0474  -17.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0226  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0751  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3952  -16.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6984  -18.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4370  -22.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3136  -20.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0484  -15.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4594  -18.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1061  -23.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5991  -19.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7008  -20.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0944  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1967  -17.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2422  -18.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8458  -17.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2698  -19.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -18.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1967  -20.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8734  -20.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -19.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9204  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0420  -18.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0420  -19.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0280  -18.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1220  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0280  -19.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5233  -14.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1159  -18.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5951  -23.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8846  -20.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6000  -20.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5074  -18.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7740  -19.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2947  -19.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5350  -20.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1765  -13.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8769  -18.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2642  -24.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1701  -19.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2588  -21.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3450  -14.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0114  -17.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4150  -23.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8846  -20.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8405  -21.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 28  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  2  0  0  0  0
 18 26  1  0  0  0  0
 18 38  1  0  0  0  0
 19 27  2  0  0  0  0
 19 39  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  2  0  0  0  0
 21 39  1  0  0  0  0
 22 29  1  0  0  0  0
 22 40  2  0  0  0  0
 23 31  1  0  0  0  0
 23 41  1  0  0  0  0
 24 30  1  0  0  0  0
 24 41  2  0  0  0  0
 25 32  1  0  0  0  0
 25 40  1  0  0  0  0
 27 28  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 33 42  1  0  0  0  0
 33 47  2  0  0  0  0
 34 43  1  0  0  0  0
 34 48  2  0  0  0  0
 35 44  1  0  0  0  0
 35 49  2  0  0  0  0
 36 45  1  0  0  0  0
 36 50  2  0  0  0  0
 37 46  1  0  0  0  0
 37 51  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000789

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-

> <INCHI_KEY>
YDYIPLSPVWGSRD-TXUIXYGZSA-N

> <FORMULA>
C37H38N4O10

> <MOLECULAR_WEIGHT>
698.7184

> <EXACT_MASS>
698.258793456

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
76.90934378710354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
4.086218112683347

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.696783738211419

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.312916781791077

> <JCHEM_PKA_STRONGEST_BASIC>
5.148169822113211

> <JCHEM_POLAR_SURFACE_AREA>
243.85999999999996

> <JCHEM_REFRACTIVITY>
182.5222000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000789

> <GENERIC_NAME>
Pentacarboxylporphyrin I

> <SYNONYMS>
21H,23H-Porphinepentacarboxylate; 21H,23H-Porphinepentacarboxylic acid; 3-(carboxymethyl)-8,13,17-trimethyl-2,7,12,18-Porphinetetrapropionate; 3-(carboxymethyl)-8,13,17-trimethyl-2,7,12,18-Porphinetetrapropionic acid; Pentacarboxylic acid porphyrin I; Pentacarboxyporphyrin I

$$$$