
 CHEMBL2431232

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.5236   -2.1513   -4.4582 C   0  0  0  0  0
    4.6801   -1.2655   -3.2504 C   0  0  0  0  0
    5.4806   -0.1136   -3.3732 C   0  0  0  0  0
    5.6818    0.7356   -2.2890 C   0  0  0  0  0
    5.0762    0.4493   -1.0728 C   0  0  0  0  0
    4.2624   -0.6805   -0.9448 C   0  0  0  0  0
    4.0396   -1.5560   -2.0225 C   0  0  0  0  0
    3.2062   -2.6878   -1.9143 N   0  0  0  0  0
    1.8403   -2.4338   -2.4422 C   0  0  0  0  0
    1.0374   -3.7578   -2.5243 C   0  0  0  0  0
    0.9811   -4.4099   -1.1882 N   0  0  0  0  0
    2.3558   -4.6852   -0.6883 C   0  0  0  0  0
    3.1616   -3.3665   -0.5935 C   0  0  0  0  0
    0.1602   -5.5664   -1.2060 C   0  0  0  0  0
    0.7548   -6.7774   -1.2132 N   0  0  0  0  0
   -0.0369   -7.8588   -1.2380 C   0  0  0  0  0
   -1.3761   -7.8278   -1.2618 N   0  0  0  0  0
   -1.9648   -6.6343   -1.2314 C   0  0  0  0  0
   -3.3529   -6.6088   -1.2170 C   0  0  0  0  0
   -4.0755   -5.4140   -1.1606 C   0  0  0  0  0
   -3.3670   -4.2096   -1.1220 C   0  0  0  0  0
   -1.9715   -4.2178   -1.1065 C   0  0  0  0  0
   -1.2473   -5.4341   -1.1910 C   0  0  0  0  0
   -3.9737   -2.9889   -0.9873 O   0  0  0  0  0
   -4.7715   -2.6330   -2.1163 C   0  0  0  0  0
   -5.4422   -5.3390   -1.0973 O   0  0  0  0  0
   -6.1721   -6.5375   -1.3305 C   0  0  0  0  0
    0.6061   -9.2707   -1.2109 C   0  0  0  0  0
    2.1347   -9.4647   -1.4130 C   0  0  0  0  0
    2.0362  -10.6554   -0.4345 C   0  0  0  0  0
    0.8109   -9.9477    0.1762 C   0  0  0  0  0
    5.3692   -2.0313   -5.1445 H   0  0  0  0  0
    3.6083   -1.8942   -4.9995 H   0  0  0  0  0
    4.4961   -3.2083   -4.1761 H   0  0  0  0  0
    5.9623    0.1185   -4.3205 H   0  0  0  0  0
    6.3104    1.6152   -2.3939 H   0  0  0  0  0
    5.2286    1.1065   -0.2210 H   0  0  0  0  0
    3.7900   -0.8494    0.0175 H   0  0  0  0  0
    1.8748   -1.9916   -3.4437 H   0  0  0  0  0
    1.3149   -1.7282   -1.7846 H   0  0  0  0  0
    0.0359   -3.5249   -2.9016 H   0  0  0  0  0
    1.5175   -4.4300   -3.2487 H   0  0  0  0  0
    2.3106   -5.1354    0.3111 H   0  0  0  0  0
    2.8852   -5.3751   -1.3596 H   0  0  0  0  0
    2.6809   -2.7243    0.1551 H   0  0  0  0  0
    4.1788   -3.5973   -0.2553 H   0  0  0  0  0
   -3.8583   -7.5695   -1.2254 H   0  0  0  0  0
   -1.4405   -3.2737   -1.0133 H   0  0  0  0  0
   -5.6009   -2.0147   -1.7594 H   0  0  0  0  0
   -5.1916   -3.4805   -2.6669 H   0  0  0  0  0
   -4.1675   -2.0325   -2.8033 H   0  0  0  0  0
   -7.2338   -6.2781   -1.3792 H   0  0  0  0  0
   -6.0381   -7.2426   -0.5038 H   0  0  0  0  0
   -5.8982   -6.9927   -2.2887 H   0  0  0  0  0
    0.0537   -9.9443   -1.8875 H   0  0  0  0  0
    2.7615   -8.6461   -1.0412 H   0  0  0  0  0
    2.4481   -9.7195   -2.4288 H   0  0  0  0  0
    1.7961  -11.6094   -0.9188 H   0  0  0  0  0
    2.8877  -10.7989    0.2342 H   0  0  0  0  0
    0.0025  -10.6042    0.5090 H   0  0  0  0  0
    1.0618   -9.2540    0.9878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
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 16 28  1  0  0  0
 17 18  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 31  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431232

>  <PubChem CID>
51035373

>  <Formula>
C25H30N4O2

>  <Molecular Weight>
418.541000

>  <IUPAC Name>
2-cyclobutyl-6,7-dimethoxy-4-[4-(2-methylphenyl)piperazin-1-yl]quinazoline

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCC5

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCC5

>  <InChI Std. ID>
InChI=1S/C25H30N4O2/c1-17-7-4-5-10-21(17)28-11-13-29(14-12-28)25-19-15-22(30-2)23(31-3)16-20(19)26-24(27-25)18-8-6-9-18/h4-5,7,10,15-16,18H,6,8-9,11-14H2,1-3H3

>  <InChI Key>
QAHFFKCDOYHKTJ-UHFFFAOYSA-N

