69923890
  -OEChem-04242407512D

 69 72  0     0  0  0  0  0  0999 V2000
   11.5942    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5723    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3683   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 48  1  0  0  0  0
  5 15  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 49  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69923890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADSzBngYz9vPIFACoAyZidACCiCkhIiAJmKA/bJiOJuLE+duFNChs1hPY6CeQwIAOIAAAQAACEABQAACAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-[[4-(dimethylamino)-2-quinolinyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35N5O2/c1-18-9-14-25(34-4)23(15-18)31-27(33)28-17-19-10-12-20(13-11-19)29-26-16-24(32(2)3)21-7-5-6-8-22(21)30-26/h5-9,14-16,19-20H,10-13,17H2,1-4H3,(H,29,30)(H2,28,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
DWUMJHFCVJSHRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
461.27907538

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OC)NC(=O)NCC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)OC)NC(=O)NCC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.27907538

> <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>
15  16  8
16  18  8
18  20  8
19  20  8
19  21  8
20  22  8
21  26  8
22  27  8
23  28  8
23  29  8
26  27  8
28  31  8
29  30  8
30  32  8
31  32  8
5  15  8
5  19  8

$$$$