44398720
  -OEChem-04262414422D

 62 66  0     0  0  0  0  0  0999 V2000
    8.3100   -6.0323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -4.7089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -2.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7110   -1.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    6.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879   -5.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    2.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    3.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    3.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    5.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    5.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    6.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    6.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    5.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    5.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    4.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -4.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -6.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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 16  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 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  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 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 36 62  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
44398720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADC7F3iSyxfPcUAitA6VyVwCDgKAnPzBo2Lm+ftoIZvrh17OUMYhm1pnoyce8iYCeAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(4-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-7-nitro-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(4-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-nitro-N-(1-propan-2-yl-4-piperidinyl)-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(4-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-nitro-<I>N</I>-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[[5-(4-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(4-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(4-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-7-nitro-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26ClN5O4S/c1-15(2)29-8-6-18(7-9-29)27-25(32)21-10-16-4-3-5-20(31(33)34)24(16)30(21)13-19-12-22(35-28-19)23-11-17(26)14-36-23/h3-5,10-12,14-15,18H,6-9,13H2,1-2H3,(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
NIQLSRGENRRRBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
527.1394032

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26ClN5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
528.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC(=CS5)Cl)C(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC(=CS5)Cl)C(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.1394032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  28  8
2  33  8
2  36  8
21  23  8
22  24  8
22  26  8
23  24  8
24  27  8
26  29  8
27  30  8
28  31  8
29  30  8
31  32  8
33  34  8
34  35  8
35  36  8
4  11  8
4  32  8
9  21  8
9  22  8

$$$$