4156564
  -OEChem-06191318392D

 65 68  0     0  0  0  0  0  0999 V2000
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    4.3330   -5.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2132   -2.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4156564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
793

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAAAAAB9AAAHgQQAAAADACF2AKyiYLABAiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmEMYhm1AHo6UeYy+COgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[5-[(3-methoxycarbonyl-4-phenyl-2-thienyl)amino]-5-oxo-pentanoyl]amino]-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-[(3-methoxycarbonyl-4-phenyl-2-thiophenyl)amino]-1,5-dioxopentyl]amino]-4-phenyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[5-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[5-[(3-methoxycarbonyl-4-phenyl-thiophen-2-yl)amino]-5-oxidanylidene-pentanoyl]amino]-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-[(3-carbomethoxy-4-phenyl-2-thienyl)amino]-5-keto-pentanoyl]amino]-4-phenyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26N2O6S2/c1-36-28(34)24-20(18-10-5-3-6-11-18)16-38-26(24)30-22(32)14-9-15-23(33)31-27-25(29(35)37-2)21(17-39-27)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,30,32)(H,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
FKPOHVYZOVKHRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
562.123229

> <PUBCHEM_MOLECULAR_FORMULA>
C29H26N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
562.65654

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCCC(=O)NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCCC(=O)NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.123229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
28

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  25  8
16  18  8
17  19  8
18  20  8
19  21  8
2  16  8
2  24  8
20  24  8
21  25  8
22  29  8
22  31  8
23  28  8
23  30  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  36  8
35  37  8

$$$$