15381804
  -OEChem-06282408372D

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    3.5422    0.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2503   -2.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15381804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAQCAAADQiBngIyyLLJlgCoAyTyTACCgCAlAiAImSEwbNgIJnrA1dGEdYhm0AHI2Ue82fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H40N4O6/c1-9-21-17(3)25-14-27-19(5)23(11-12-31(41)45-7)34(39-27)24(13-32(42)46-8)35-33(36(43)44)20(6)28(40-35)16-30-22(10-2)18(4)26(38-30)15-29(21)37-25/h9,14-16,19,23,37-38H,1,10-13H2,2-8H3,(H,43,44)/t19-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPPMFOPRYHLUDZ-CVDCTZTESA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
624.29478501

> <PUBCHEM_MOLECULAR_FORMULA>
C36H40N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
624.7

> <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)OC)CCC(=O)OC)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)OC)CCC(=O)OC)C)C)C=C)C

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.29478501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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  31  8
10  32  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
27  29  8
27  34  8
28  35  8
31  33  8
31  35  8
32  34  8
32  36  8
33  36  8
7  13  8
7  15  8
8  22  8
8  27  8
9  20  8
9  28  8

$$$$
