58770626
  -OEChem-04192419292D

 55 58  0     0  0  0  0  0  0999 V2000
   10.6012   -5.2921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -3.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2067    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525   -3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    0.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -5.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995   -2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620   -5.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930   -3.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
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 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58770626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADC7BniY39vfIFACoAyZjdACCiCkxJ6AJ2KA+7piNLqLF+9uENCpu1hvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-3-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClN5O3/c1-30-19-11-17-18(12-20(19)31-2)24-13-25-21(17)28-9-7-16(8-10-28)27-22(29)26-15-5-3-14(23)4-6-15/h3-6,11-13,16H,7-10H2,1-2H3,(H2,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VEVBXUOMEVJKMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
441.1567673

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)NC(=O)NC4=CC=C(C=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)NC(=O)NC4=CC=C(C=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1567673

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  28  8
26  29  8
28  31  8
29  31  8
7  15  8
7  20  8
9  18  8
9  20  8

$$$$