23647194
  -OEChem-05112414362D

 57 61  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
    7.8476    1.9460    0.0000 C   0  0  0  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
    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
    6.6216    4.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    2.7431    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
    6.3123   -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
    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
    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
    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
    6.1598    3.5831    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
    5.5527    3.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    2.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    2.2415    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 32  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23647194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <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-[(3R)-1-isopropylpyrrolidin-3-yl]indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-[(3R)-1-propan-2-yl-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>R</I>)-1-propan-2-ylpyrrolidin-3-yl]indole-2-carboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25ClN4O2S/c1-15(2)28-10-9-17(13-28)26-24(30)20-11-16-5-3-4-6-19(16)29(20)14-18-12-21(31-27-18)22-7-8-23(25)32-22/h3-8,11-12,15,17H,9-10,13-14H2,1-2H3,(H,26,30)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XDOHRNCCDDHHBW-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
468.1386749

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC(C1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CC[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>
468.1386749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  19  8
18  20  8
18  22  8
19  20  8
2  29  8
2  32  8
20  23  8
22  25  8
23  26  8
24  27  8
25  26  8
27  28  8
29  30  8
30  31  8
31  32  8
4  28  8
4  8  8
9  6  5
7  17  8
7  18  8
8  24  8

$$$$