22394472
  -OEChem-04252408482D

 60 64  0     0  0  0  0  0  0999 V2000
    4.4034   -5.8755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -4.0960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -1.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    2.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    5.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    5.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    6.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    6.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    3.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    4.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -3.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -5.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 43  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22394472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADC7B3iQyxfPcEAitA6VyVgCDgKAnLzBo2Lm+btoIZvrh17OUMYhm1hnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-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]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]indol-2-yl]-[4-(isopropylamino)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27ClN4O2S/c1-16(2)27-18-9-11-29(12-10-18)25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18,27H,9-12,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HAHDTUXAQNSETN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
482.1543250

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
483.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.1543250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  20  8
19  21  8
19  23  8
2  30  8
2  33  8
20  21  8
21  24  8
23  26  8
24  27  8
25  28  8
26  27  8
28  29  8
30  31  8
31  32  8
32  33  8
4  29  8
4  8  8
7  16  8
7  19  8
8  25  8

$$$$