69700063
  -OEChem-05112401562D

 67 70  0     0  0  0  0  0  0999 V2000
    8.9962    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    4.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8622    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7282    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7316   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6101   -1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0881   -6.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -6.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 64  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69700063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADCzBngYzxvPIFACoAyRiVACCiCAhIiAImKA/bJiOZuLE8duVNChs1hPY6CeQwIAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methoxyphenyl)-3-[1-[2-[(2-methyl-4-quinolyl)carbamoylamino]ethyl]-4-piperidyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[4-[[(2-methoxyanilino)-oxomethyl]amino]-1-piperidinyl]ethyl]-3-(2-methyl-4-quinolinyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methoxyphenyl)-3-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]urea

> <PUBCHEM_IUPAC_NAME>
1-(2-methoxyphenyl)-3-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methoxyphenyl)-3-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-methoxyphenyl)-3-[1-[2-[(2-methyl-4-quinolyl)carbamoylamino]ethyl]-4-piperidyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32N6O3/c1-18-17-23(20-7-3-4-8-21(20)28-18)31-25(33)27-13-16-32-14-11-19(12-15-32)29-26(34)30-22-9-5-6-10-24(22)35-2/h3-10,17,19H,11-16H2,1-2H3,(H2,29,30,34)(H2,27,28,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
KFRWNTOVHNHWEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
476.25358890

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)NC(=O)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)NC(=O)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.25358890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
19  21  8
19  22  8
20  23  8
20  24  8
21  26  8
22  27  8
23  25  8
23  29  8
24  28  8
25  31  8
26  30  8
27  30  8
29  32  8
31  34  8
32  34  8
9  25  8
9  28  8

$$$$