
 CHEMBL1773891

 70 76  0  0  0  0  0  0  0  0999 V2000
    1.5690    0.1088    2.5806 C   0  0  0  0  0
    2.8825    0.0281    1.8609 C   0  0  0  0  0
    3.7191   -1.0832    2.0175 C   0  0  0  0  0
    4.9278   -1.1741    1.3142 C   0  0  0  0  0
    5.3119   -0.1789    0.4027 C   0  0  0  0  0
    4.4557    0.9322    0.2594 C   0  0  0  0  0
    3.2611    1.0364    0.9748 C   0  0  0  0  0
    6.5715   -0.2335   -0.3744 C   0  0  0  0  0
    7.2354    0.9543   -0.3169 N   0  0  0  0  0
    8.4059    1.0565   -0.9685 C   0  0  0  0  0
    8.9565    0.0796   -1.6991 N   0  0  0  0  0
    8.2595   -1.0723   -1.7501 C   0  0  0  0  0
    7.0470   -1.3283   -1.1082 C   0  0  0  0  0
    6.3901   -2.6459   -1.2918 C   0  0  0  0  0
    7.1565   -3.8317   -1.3262 C   0  0  0  0  0
    6.5714   -5.0774   -1.5628 C   0  0  0  0  0
    5.1944   -5.1778   -1.7445 C   0  0  0  0  0
    4.4076   -4.0332   -1.6845 C   0  0  0  0  0
    5.0040   -2.7805   -1.4923 C   0  0  0  0  0
    4.5540   -6.3617   -1.9961 O   0  0  0  0  0
    5.4723   -7.3381   -2.4995 C   0  0  0  0  0
    6.7234   -7.3987   -1.6374 C   0  0  0  0  0
    7.4225   -6.1497   -1.6333 O   0  0  0  0  0
    9.0713    2.4104   -1.0122 C   0  0  0  0  0
    9.6659    2.7410   -2.0415 O   0  0  0  0  0
    8.9848    3.2876    0.0792 N   0  0  0  0  0
    9.2587    4.7071   -0.1371 C   0  0  0  0  0
    7.9467    5.5231   -0.0786 C   0  0  0  0  0
    7.2024    5.2479    1.1858 N   0  0  0  0  0
    6.9917    3.7985    1.4494 C   0  0  0  0  0
    8.3250    3.0309    1.3606 C   0  0  0  0  0
    6.2129    6.1626    1.5660 C   0  0  0  0  0
    5.0183    5.7889    2.1953 C   0  0  0  0  0
    4.0870    6.7432    2.6559 C   0  0  0  0  0
    2.9046    6.3659    3.3201 C   0  0  0  0  0
    2.0157    7.3348    3.7861 C   0  0  0  0  0
    2.2996    8.6800    3.5834 C   0  0  0  0  0
    3.4706    9.0493    2.9164 C   0  0  0  0  0
    4.3751    8.1023    2.4499 C   0  0  0  0  0
    5.4939    8.5051    1.8363 N   0  0  0  0  0
    6.3712    7.5455    1.4336 C   0  0  0  0  0
    0.7733   -0.3025    1.9514 H   0  0  0  0  0
    1.3236    1.1491    2.8251 H   0  0  0  0  0
    1.5997   -0.4478    3.5213 H   0  0  0  0  0
    3.4362   -1.8906    2.6906 H   0  0  0  0  0
    5.5600   -2.0451    1.4807 H   0  0  0  0  0
    4.7206    1.7343   -0.4275 H   0  0  0  0  0
    2.6287    1.9094    0.8280 H   0  0  0  0  0
    8.7274   -1.8221   -2.3861 H   0  0  0  0  0
    8.2344   -3.8031   -1.1758 H   0  0  0  0  0
    3.3318   -4.1066   -1.8214 H   0  0  0  0  0
    4.3549   -1.9061   -1.5137 H   0  0  0  0  0
    4.9634   -8.3073   -2.4947 H   0  0  0  0  0
    5.7124   -7.0862   -3.5406 H   0  0  0  0  0
    7.4072   -8.1586   -2.0277 H   0  0  0  0  0
    6.4808   -7.6590   -0.5993 H   0  0  0  0  0
    9.7573    4.8808   -1.0951 H   0  0  0  0  0
    9.9396    5.0356    0.6568 H   0  0  0  0  0
    8.2213    6.5756   -0.1832 H   0  0  0  0  0
    7.3072    5.2566   -0.9293 H   0  0  0  0  0
    6.5993    3.6329    2.4592 H   0  0  0  0  0
    6.2748    3.4031    0.7214 H   0  0  0  0  0
    9.0032    3.3980    2.1427 H   0  0  0  0  0
    8.1929    1.9655    1.5537 H   0  0  0  0  0
    4.7795    4.7431    2.3510 H   0  0  0  0  0
    2.6775    5.3168    3.4889 H   0  0  0  0  0
    1.1097    7.0396    4.3083 H   0  0  0  0  0
    1.6185    9.4451    3.9453 H   0  0  0  0  0
    3.6917   10.1030    2.7636 H   0  0  0  0  0
    7.2761    7.9708    1.0117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7 48  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 23  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 41  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 67  1  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773891

>  <PubChem CID>
54586148

>  <Formula>
C33H29N5O3

>  <Molecular Weight>
543.627000

>  <IUPAC Name>
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NC(=NC=C2C3=CC4=C(C=C3)OCCO4)C(=O)N5CCN(CC5)C6=CC7=CC=CC=C7N=C6

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NC(=NC=C2C3=CC4=C(C=C3)OCCO4)C(=O)N5CCN(CC5)C6=CC7=CC=CC=C7N=C6

>  <InChI Std. ID>
InChI=1S/C33H29N5O3/c1-22-6-8-23(9-7-22)31-27(24-10-11-29-30(19-24)41-17-16-40-29)21-35-32(36-31)33(39)38-14-12-37(13-15-38)26-18-25-4-2-3-5-28(25)34-20-26/h2-11,18-21H,12-17H2,1H3

>  <InChI Key>
CLJJMLRNWZVICC-UHFFFAOYSA-N

