22394358
  -OEChem-06191322592D

 63 67  0     0  0  0  0  0  0999 V2000
    2.0000    2.8967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.2458    3.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2585    0.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    3.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1238    4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3672   -2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321   -4.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5321   -4.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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  5 13  1  0  0  0  0
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  7 17  1  0  0  0  0
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 10 12  1  0  0  0  0
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 10 39  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22394358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADC7B3iQyxfPcEAitA6VyVgCDgKAnLzBo2Lm+btoIZvrh17OUMYhm1hnoyce8icCeAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indol-2-yl]-[4-(isopropylamino)-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-methyl-2-indolyl]-[4-(propan-2-ylamino)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME>
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-indol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indol-2-yl]-[4-(isopropylamino)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29ClN4O2S/c1-16(2)28-19-9-11-30(12-10-19)26(32)21-13-18-6-4-5-17(3)25(18)31(21)15-20-14-22(33-29-20)23-7-8-24(27)34-23/h4-8,13-14,16,19,28H,9-12,15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BBIKJABFWABRCZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
496.169975

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
497.05206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC2=C1N(C(=C2)C(=O)N3CCC(CC3)NC(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC2=C1N(C(=C2)C(=O)N3CCC(CC3)NC(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.169975

> <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>
16  18  8
17  21  8
17  23  8
18  21  8
2  31  8
2  34  8
21  24  8
23  26  8
24  27  8
25  29  8
26  27  8
29  30  8
31  32  8
32  33  8
33  34  8
4  30  8
4  8  8
7  16  8
7  17  8
8  25  8

$$$$