20801204
  -OEChem-06181319342D

 57 61  0     0  0  0  0  0  0999 V2000
    2.2393    4.4646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.7425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -4.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    3.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -4.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -4.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -5.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -5.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -4.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -5.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -4.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    2.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 44  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  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 45  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20801204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADC7B3iYyzfPcFAitA6VyXgCDgKAnLzBo2Lm+btoIZvrh17OUMYhm1hnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-indolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]carbonylamino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23ClN4O4S/c1-32-24(31)28-10-8-16(9-11-28)26-23(30)19-12-15-4-2-3-5-18(15)29(19)14-17-13-20(33-27-17)21-6-7-22(25)34-21/h2-7,12-13,16H,8-11,14H2,1H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LFYIIEJEMXSFCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
498.112854

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23ClN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
498.98182

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.112854

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
17  20  8
19  21  8
19  23  8
2  31  8
2  34  8
20  21  8
21  24  8
23  26  8
24  27  8
25  28  8
26  27  8
28  30  8
31  32  8
32  33  8
33  34  8
6  10  8
6  30  8
9  17  8
9  19  8

$$$$