60160092
  -OEChem-04182423192D

 74 78  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
60160092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAWJAAAA8QIAAAAAAAEABwAAAHgIAAAAADw7hmCYyDIMABECIAq3S2AKCCAAkJwAIiAHODsgOZjqFtz+XOSjmxhGYqYe/38KPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>S</I>,3<I>a</I><I>R</I>)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydroindole-3<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanylidene-3,4,5,6-tetrahydroindole-3a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(2-furoyl)piperazino]-2-keto-ethyl]-2-keto-3,4,5,6-tetrahydroindole-3a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H34ClN3O6/c1-2-39-29(38)30-13-4-3-7-25(30)34(14-12-21-8-10-22(31)11-9-21)27(36)23(30)20-26(35)32-15-17-33(18-16-32)28(37)24-6-5-19-40-24/h5-11,19,23H,2-4,12-18,20H2,1H3/t23-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WABYQTVFFRRKJO-WVXBCFDCSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
567.2136135

> <PUBCHEM_MOLECULAR_FORMULA>
C30H34ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
568.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CCCC=C1N(C(=O)C2CC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)CCC5=CC=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@@]12CCCC=C1N(C(=O)[C@H]2CC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)CCC5=CC=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
567.2136135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
11  20  6
12  17  6
28  31  8
28  32  8
31  34  8
32  35  8
34  37  8
35  37  8
36  38  8
38  39  8
39  40  8
7  36  8
7  40  8

$$$$