20801201
  -OEChem-04252405522D

 72 76  0     0  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
20801201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
857

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADD7h3iYyzfPcFAitA6XyXgCDgKAnLzBo2Lm+btoIZvrh97uWMYhm1hno6ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33ClN4O4S/c1-17(2)33-11-9-21(10-12-33)31-28(35)24-14-20-13-19(29(36)37-18(3)4)5-6-23(20)34(24)16-22-15-25(38-32-22)26-7-8-27(30)39-26/h5-8,13-15,17-18,21H,9-12,16H2,1-4H3,(H,31,35)

> <PUBCHEM_IUPAC_INCHIKEY>
OJQRSXICVBYQNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
568.1911044

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
569.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
568.1911044

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  8
2  33  8
2  39  8
20  22  8
21  23  8
21  25  8
22  23  8
23  26  8
25  29  8
26  28  8
27  30  8
28  29  8
30  32  8
33  35  8
35  38  8
38  39  8
4  10  8
4  32  8
9  20  8
9  21  8

$$$$