60010084
  -OEChem-04162403402D

 54 58  0     1  0  0  0  0  0999 V2000
    2.0000   -2.8397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -2.7433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -0.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    2.9242    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3421    0.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -3.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2489    2.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    4.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858    2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    1.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    1.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    3.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    3.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    3.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621    0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382    4.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    4.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -2.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    0.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -1.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -4.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -4.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60010084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLFiQAwAAAAAAAAAFgB/gAAHgYUAAAADC7B3iQyxfPcEAitA6VyVgCDgKAnLzBo2Lm+btoIZvrh17OUMYhm1hnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-[(3S)-1-ethyl-3-pyrrolidinyl]-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-<I>N</I>-[(3<I>S</I>)-1-ethylpyrrolidin-3-yl]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23ClN4O2S/c1-2-27-10-9-16(13-27)25-23(29)19-11-15-5-3-4-6-18(15)28(19)14-17-12-20(30-26-17)21-7-8-22(24)31-21/h3-8,11-12,16H,2,9-10,13-14H2,1H3,(H,25,29)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WAFXIILUCURMFJ-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
454.1230249

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCC(C1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CC[C@@H](C1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.1230249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  18  8
17  19  8
17  21  8
18  19  8
19  22  8
2  28  8
2  31  8
21  24  8
22  25  8
23  26  8
24  25  8
26  27  8
28  29  8
29  30  8
30  31  8
4  27  8
4  8  8
9  6  6
7  15  8
7  17  8
8  23  8

$$$$