5479494
  -OEChem-04282423352D

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    8.7520   -1.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5479494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAQCAAADQiBngAyyLLJkgCoAyTyTACCgCAlAiAImSEwbNgIJnrA1dGEdYhm0AHI2Ue82fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-12-vinyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(17<I>S</I>,18<I>S</I>)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17S,18S)-12-ethenyl-7-ethyl-20-(2-hydroxy-2-oxoethyl)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-12-vinyl-17,18,22,23-tetrahydroporphine-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYINILBBZAQBEV-UWJYYQICSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
596.26348488

> <PUBCHEM_MOLECULAR_FORMULA>
C34H36N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
596.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.26348488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
10  31  8
11  14  5
12  16  6
13  17  8
15  19  8
17  20  8
19  22  8
22  24  8
24  29  8
26  29  8
26  33  8
28  36  8
30  32  8
30  36  8
31  33  8
31  34  8
32  34  8
7  13  8
7  15  8
8  22  8
8  26  8
9  20  8
9  28  8

$$$$
