58808395
  -OEChem-04232410102D

 63 66  0     1  0  0  0  0  0999 V2000
    8.0622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    0.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  9  4  1  6  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 52  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
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 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
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 24 27  1  0  0  0  0
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 26 30  1  0  0  0  0
 26 55  1  0  0  0  0
 27 31  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58808395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADSzBngY+xvLIFACoAzV3VACCiCA1IiAI2KE+bNgMZvrE9ZuUMShk1hHI6Ye4ycCeCEACAAACAAAQgAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S,2R)-2-[[2-(4-methoxyanilino)ethylamino]-oxomethyl]cyclohexyl]-6-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>,2<I>R</I>)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1S,2R)-2-[2-[(4-methoxyphenyl)amino]ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S,2R)-2-[2-(p-anisidino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N4O3/c1-33-21-11-9-20(10-12-21)27-15-16-29-26(32)22-6-2-3-7-24(22)30-25(31)19-8-13-23-18(17-19)5-4-14-28-23/h4-5,8-14,17,22,24,27H,2-3,6-7,15-16H2,1H3,(H,29,32)(H,30,31)/t22-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KUIOOCLQQZOXOD-VWNXMTODSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
446.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NCCNC(=O)C2CCCCC2NC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NCCNC(=O)[C@@H]2CCCC[C@@H]2NC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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
17  20  8
19  21  8
20  22  8
21  23  8
21  25  8
22  23  8
24  26  8
24  27  8
25  28  8
26  30  8
27  31  8
28  29  8
30  32  8
31  32  8
9  4  6
7  23  8
7  29  8
8  14  6

$$$$