
 CHEMBL3965479

 69 73  0  0  0  0  0  0  0  0999 V2000
    1.6389    0.5203    0.5615 C   0  0  0  0  0
    2.9649    0.0667   -0.0637 C   0  0  0  0  0
    2.7836   -1.2810   -0.8184 C   0  0  0  0  0
    1.9845   -1.0787   -2.0484 N   0  0  0  0  0
    2.6733   -0.1372   -2.9641 C   0  0  0  0  0
    2.8433    1.2388   -2.2775 C   0  0  0  0  0
    3.5354    1.1019   -0.9728 N   0  0  0  0  0
    3.9247    2.3107   -0.3876 C   0  0  0  0  0
    3.5700    3.4882   -0.9523 N   0  0  0  0  0
    3.9871    4.6302   -0.3317 C   0  0  0  0  0
    4.7435    4.6277    0.8311 C   0  0  0  0  0
    5.1249    3.4635    1.4002 N   0  0  0  0  0
    4.7118    2.3366    0.7690 C   0  0  0  0  0
    5.2064    5.9254    1.4247 C   0  0  0  0  0
    4.9935    6.9526    0.7748 O   0  0  0  0  0
    5.8749    5.9750    2.6619 N   0  0  0  0  0
    6.5947    7.2032    2.9923 C   0  0  0  0  0
    6.6851    7.4190    4.5000 C   0  0  0  0  0
    7.2402    6.2715    5.1788 N   0  0  0  0  0
    6.8750    4.9969    4.8378 C   0  0  0  0  0
    7.1312    4.0618    5.5950 O   0  0  0  0  0
    6.2174    4.7871    3.4649 C   0  0  0  0  0
    1.7045   -2.3239   -2.6541 C   0  0  0  0  0
    2.4917   -2.7816   -3.6494 N   0  0  0  0  0
    2.2466   -3.9864   -4.2464 N   0  0  0  0  0
    1.2208   -4.7611   -3.8307 C   0  0  0  0  0
    0.3933   -4.3643   -2.7744 C   0  0  0  0  0
    0.6114   -3.0860   -2.2102 C   0  0  0  0  0
   -0.3161   -2.5484   -1.1487 C   0  0  0  0  0
   -0.7504   -5.2257   -2.3087 C   0  0  0  0  0
    1.0217   -6.0318   -4.6251 C   0  0  0  0  0
   -0.2494   -6.0978   -5.4500 C   0  0  0  0  0
   -0.7782   -4.9639   -6.0871 C   0  0  0  0  0
   -1.9430   -5.0548   -6.8509 C   0  0  0  0  0
   -2.5793   -6.2832   -7.0102 C   0  0  0  0  0
   -2.0492   -7.4229   -6.4097 C   0  0  0  0  0
   -0.8896   -7.3324   -5.6372 C   0  0  0  0  0
    1.7716    1.4211    1.1694 H   0  0  0  0  0
    1.2374   -0.2606    1.2164 H   0  0  0  0  0
    0.8810    0.7439   -0.1958 H   0  0  0  0  0
    3.6675   -0.1439    0.7509 H   0  0  0  0  0
    2.3085   -2.0041   -0.1440 H   0  0  0  0  0
    3.7747   -1.6801   -1.0775 H   0  0  0  0  0
    3.6659   -0.5179   -3.2421 H   0  0  0  0  0
    2.0874   -0.0016   -3.8815 H   0  0  0  0  0
    3.4251    1.8764   -2.9552 H   0  0  0  0  0
    1.8576    1.7001   -2.1373 H   0  0  0  0  0
    3.6910    5.5547   -0.8176 H   0  0  0  0  0
    5.0675    1.4210    1.2275 H   0  0  0  0  0
    6.1196    8.0709    2.5251 H   0  0  0  0  0
    7.5981    7.1020    2.5614 H   0  0  0  0  0
    7.3180    8.2812    4.7301 H   0  0  0  0  0
    5.6895    7.5928    4.9222 H   0  0  0  0  0
    7.6089    6.3635    6.1174 H   0  0  0  0  0
    6.9212    4.1846    2.8802 H   0  0  0  0  0
    5.2930    4.2298    3.6530 H   0  0  0  0  0
   -0.2878   -1.4565   -1.0852 H   0  0  0  0  0
   -0.0492   -2.9622   -0.1715 H   0  0  0  0  0
   -1.3576   -2.7991   -1.3748 H   0  0  0  0  0
   -0.9055   -5.1271   -1.2292 H   0  0  0  0  0
   -0.5611   -6.2893   -2.4772 H   0  0  0  0  0
   -1.6710   -4.9419   -2.8279 H   0  0  0  0  0
    1.0704   -6.8791   -3.9296 H   0  0  0  0  0
    1.8651   -6.1632   -5.3160 H   0  0  0  0  0
   -0.2903   -3.9949   -5.9923 H   0  0  0  0  0
   -2.3485   -4.1653   -7.3264 H   0  0  0  0  0
   -3.4824   -6.3534   -7.6106 H   0  0  0  0  0
   -2.5366   -8.3846   -6.5471 H   0  0  0  0  0
   -0.4871   -8.2359   -5.1841 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  7  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 49  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 55  1  0  0  0
 22 56  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 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3965479

>  <PubChem CID>
59191489

>  <Formula>
C27H32N8O2

>  <Molecular Weight>
500.607000

>  <IUPAC Name>
4-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-2-one

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(N=C2)C(=O)N3CCNC(=O)C3)C4=NN=C(C(=C4C)C)CC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(N=C2)C(=O)N3CCNC(=O)C3)C4=NN=C(C(=C4C)C)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H32N8O2/c1-18-16-33(26-20(3)19(2)22(31-32-26)13-21-7-5-4-6-8-21)11-12-35(18)24-15-29-23(14-30-24)27(37)34-10-9-28-25(36)17-34/h4-8,14-15,18H,9-13,16-17H2,1-3H3,(H,28,36)/t18-/m1/s1

>  <InChI Key>
BAFPWLDFTJYFFW-GOSISDBHSA-N

