20801204
  -OEChem-04262412302D

 57 61  0     0  0  0  0  0  0999 V2000
    2.0000   -3.7628    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -3.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    4.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -1.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -4.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    2.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    0.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -1.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -4.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    1.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    0.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    3.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    1.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621    0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    0.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -3.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -2.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -2.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791    5.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    5.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052    4.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -5.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -5.6072    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 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  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
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 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_MARKUP>
methyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylate

> <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>
498.1128541

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23ClN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.0

> <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>
498.1128541

> <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  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

$$$$