5280352
  -OEChem-08130916302D

 79 82  0     0  0  0  0  0  0999 V2000
    3.0786   -2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    3.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -3.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546   -4.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625   -1.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6614   -2.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0503    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3866    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4503    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9761   -2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLECAAAAAAAAAAAAAAB4AAAHgAQCAAADAiBngACiJLJkgCoAyXyXACCgCAhAiAImSEwRNgIIHLA0JGEYAhklADIyQeY2fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

> <PUBCHEM_NIST_INCHIKEY>
BPYKTIZUTYGOLE-IFADSCNNSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
584.263485

> <PUBCHEM_MOLECULAR_FORMULA>
C33H36N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
584.66214

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.263485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_SUBSTANCE_ID>
3769

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00486

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 635-65-4
ChEBI: 16990
3DMET: B01261
Is a reactant or product of enzyme EC 1.3.1.24
Is a reactant or product of enzyme EC 1.3.3.5
Is a reactant or product of enzyme EC 2.4.1.17
Is a reactant or product of enzyme EC 2.4.1.95

> <PUBCHEM_SUBSTANCE_SYNONYM>
635-65-4
Bilirubin
C00486

> <PUBCHEM_GENERIC_REGISTRY_NAME>
635-65-4

> <PUBCHEM_XREF_EXT_ID>
C00486

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00486

> <PUBCHEM_CID_ASSOCIATIONS>
5280352  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  19  8
7  12  8
7  18  8
8  13  8
8  19  8

$$$$