69926151
  -OEChem-05062423422D

 66 69  0     0  0  0  0  0  0999 V2000
   10.7282   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6144   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 44  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 45  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  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 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  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 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 28  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 32  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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
M  END
> <PUBCHEM_COMPOUND_CID>
69926151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBngYz9vPIFACoAyZidACCiCkhIiAJmKA+bJiMJuLE+duENChs1hPI6CewwJAOAEABAAACAAAAgQIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N5O2/c1-17-15-20(33-4)13-14-22(17)30-26(32)28-19-11-9-18(10-12-19)27-25-16-24(31(2)3)21-7-5-6-8-23(21)29-25/h5-8,13-16,18-19H,9-12H2,1-4H3,(H,27,29)(H2,28,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
FAFQABGWTXEBPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
447.26342531

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
447.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)OC)NC(=O)NC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)OC)NC(=O)NC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.26342531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  16  8
16  17  8
17  19  8
18  19  8
18  21  8
19  22  8
20  23  8
20  28  8
21  26  8
22  27  8
23  29  8
26  27  8
28  31  8
29  32  8
31  32  8
5  14  8
5  18  8

$$$$