
 CHEMBL3921763

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.9018    0.6544    0.9588 C   0  0  0  0  0
    2.6293    0.5749    2.2891 C   0  0  0  0  0
    3.4279    1.7597    2.4225 O   0  0  0  0  0
    4.7167    1.6540    2.0337 C   0  0  0  0  0
    5.3299    0.6394    1.7599 O   0  0  0  0  0
    5.1967    3.0000    1.7146 C   0  0  0  0  0
    5.8811    3.1571    0.5331 C   0  0  0  0  0
    6.2322    4.3557    0.0283 N   0  0  0  0  0
    5.9005    5.4511    0.7240 C   0  0  0  0  0
    5.2954    5.3773    1.9198 N   0  0  0  0  0
    4.9436    4.1552    2.4210 C   0  0  0  0  0
    4.2538    4.1206    3.7690 C   0  0  0  0  0
    4.5420    5.2064    4.5471 F   0  0  0  0  0
    2.8940    4.0915    3.6790 F   0  0  0  0  0
    4.6098    3.0439    4.5283 F   0  0  0  0  0
    6.1170    6.6903    0.1653 N   0  0  0  0  0
    6.8745    6.7534   -1.0917 C   0  0  0  0  0
    6.6128    8.0879   -1.8253 C   0  0  0  0  0
    6.8980    9.2356   -0.9263 N   0  0  0  0  0
    6.0094    9.1714    0.2713 C   0  0  0  0  0
    6.2186    7.8547    1.0684 C   0  0  0  0  0
    7.5563    7.8681    1.8136 C   0  0  0  0  0
    6.6778   10.4476   -1.6356 C   0  0  0  0  0
    5.4531   11.0119   -1.6199 N   0  0  0  0  0
    5.1973   12.1727   -2.2880 N   0  0  0  0  0
    6.1745   12.8049   -2.9690 C   0  0  0  0  0
    7.4872   12.3135   -2.9588 C   0  0  0  0  0
    7.7305   11.0660   -2.3294 C   0  0  0  0  0
    9.1057   10.4464   -2.3141 C   0  0  0  0  0
    8.6029   13.0734   -3.6268 C   0  0  0  0  0
    5.7774   14.0923   -3.6615 C   0  0  0  0  0
    4.3345   14.1570   -4.1219 C   0  0  0  0  0
    3.3454   14.7132   -3.2978 C   0  0  0  0  0
    2.0119   14.7355   -3.7095 C   0  0  0  0  0
    1.6535   14.2010   -4.9457 C   0  0  0  0  0
    2.6269   13.6406   -5.7706 C   0  0  0  0  0
    3.9606   13.6152   -5.3607 C   0  0  0  0  0
    1.2596   -0.2162    0.8060 H   0  0  0  0  0
    2.6147    0.7193    0.1295 H   0  0  0  0  0
    1.2872    1.5605    0.9142 H   0  0  0  0  0
    3.2280   -0.3396    2.3590 H   0  0  0  0  0
    1.9097    0.5662    3.1133 H   0  0  0  0  0
    6.1419    2.3058   -0.0917 H   0  0  0  0  0
    6.5838    5.9499   -1.7795 H   0  0  0  0  0
    7.9462    6.6451   -0.8842 H   0  0  0  0  0
    7.2438    8.1184   -2.7211 H   0  0  0  0  0
    5.5659    8.1146   -2.1595 H   0  0  0  0  0
    6.2014   10.0298    0.9278 H   0  0  0  0  0
    4.9526    9.2054   -0.0306 H   0  0  0  0  0
    5.4137    7.8263    1.8149 H   0  0  0  0  0
    8.4071    7.9324    1.1281 H   0  0  0  0  0
    7.6839    6.9612    2.4141 H   0  0  0  0  0
    7.6067    8.7243    2.4945 H   0  0  0  0  0
    9.0633    9.3629   -2.4549 H   0  0  0  0  0
    9.6043   10.6617   -1.3644 H   0  0  0  0  0
    9.7345   10.8108   -3.1315 H   0  0  0  0  0
    9.5345   12.9915   -3.0576 H   0  0  0  0  0
    8.3992   14.1471   -3.6762 H   0  0  0  0  0
    8.7613   12.6959   -4.6414 H   0  0  0  0  0
    6.3975   14.2504   -4.5519 H   0  0  0  0  0
    5.9864   14.9304   -2.9846 H   0  0  0  0  0
    3.6056   15.1098   -2.3189 H   0  0  0  0  0
    1.2507   15.1563   -3.0581 H   0  0  0  0  0
    0.6135   14.2094   -5.2601 H   0  0  0  0  0
    2.3453   13.2112   -6.7282 H   0  0  0  0  0
    4.7049   13.1565   -6.0072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 27 28  2  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3921763

>  <PubChem CID>
59191545

>  <Formula>
C26H29F3N6O2

>  <Molecular Weight>
514.553000

>  <IUPAC Name>
ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCN(CC2C)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCN(C[C@H]2C)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H29F3N6O2/c1-5-37-24(36)20-14-30-25(31-22(20)26(27,28)29)35-12-11-34(15-16(35)2)23-18(4)17(3)21(32-33-23)13-19-9-7-6-8-10-19/h6-10,14,16H,5,11-13,15H2,1-4H3/t16-/m1/s1

>  <InChI Key>
BIAMMLFBGSGNNO-MRXNPFEDSA-N

