20801209
  -OEChem-04252412102D

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    6.2458   -5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1238   -5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20801209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADC7B3iQwxfPcEAitA6VyVgCDgKAnLzBo2Lm+btoIZvrh17OUMYhm1hnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2-amino-2-oxo-ethyl)-4-piperidyl]-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-amino-2-oxoethyl)-4-piperidinyl]-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(2-azanyl-2-oxidanylidene-ethyl)piperidin-4-yl]-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2-amino-2-keto-ethyl)-4-piperidyl]-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24ClN5O3S/c25-22-6-5-21(34-22)20-12-17(28-33-20)13-30-18-4-2-1-3-15(18)11-19(30)24(32)27-16-7-9-29(10-8-16)14-23(26)31/h1-6,11-12,16H,7-10,13-14H2,(H2,26,31)(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
MQNOHVTZGMISMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
497.1288385

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24ClN5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
498.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)CC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)CC(=O)N

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.1288385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  26  8
18  21  8
19  22  8
19  24  8
2  31  8
2  34  8
21  22  8
22  25  8
24  27  8
25  28  8
26  29  8
27  28  8
29  30  8
31  32  8
32  33  8
33  34  8
5  10  8
5  30  8
8  18  8
8  19  8

$$$$