
 CHEMBL3628729

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.6769   -1.4851    1.2813 C   0  0  0  0  0
    3.3496   -0.7892    0.1124 C   0  0  0  0  0
    3.7965    0.6373    0.4558 C   0  0  0  0  0
    4.3137    1.3243   -0.8092 C   0  0  0  0  0
    4.8697    2.6759   -0.5662 N   0  0  0  0  0
    3.8175    3.6869   -0.3096 C   0  0  0  0  0
    3.9108    4.8475   -1.2870 C   0  0  0  0  0
    6.1838    2.8858   -0.0995 C   0  0  0  0  0
    6.5001    3.9813    0.7221 C   0  0  0  0  0
    7.7875    4.1725    1.2341 C   0  0  0  0  0
    8.8035    3.3179    1.0092 N   0  0  0  0  0
    8.5761    2.2745    0.1894 C   0  0  0  0  0
    7.2984    2.0707   -0.4151 C   0  0  0  0  0
    7.2230    1.1145   -1.4453 N   0  0  0  0  0
    8.1399    0.1115   -1.5919 C   0  0  0  0  0
    8.0260   -0.7287   -2.4821 O   0  0  0  0  0
    9.2079    0.0509   -0.5166 C   0  0  0  0  0
    9.6479    1.4050   -0.1507 N   0  0  0  0  0
   11.0315    1.5856    0.0487 C   0  0  0  0  0
   11.7488    2.6594   -0.5330 C   0  0  0  0  0
   13.1550    2.7048   -0.3984 C   0  0  0  0  0
   13.8438    1.7153    0.2985 C   0  0  0  0  0
   13.1521    0.6716    0.8919 C   0  0  0  0  0
   11.7622    0.6149    0.7704 C   0  0  0  0  0
   15.7289    1.7857    0.4208 Br  0  0  0  0  0
   11.1038    3.7530   -1.3608 C   0  0  0  0  0
   10.5757    3.2756   -2.7059 C   0  0  0  0  0
    8.0998    5.4086    2.0266 C   0  0  0  0  0
    2.4150   -2.5120    1.0051 H   0  0  0  0  0
    1.7556   -0.9670    1.5650 H   0  0  0  0  0
    3.3380   -1.5241    2.1518 H   0  0  0  0  0
    2.6539   -0.7702   -0.7353 H   0  0  0  0  0
    4.2197   -1.3784   -0.2027 H   0  0  0  0  0
    4.5796    0.6054    1.2219 H   0  0  0  0  0
    2.9551    1.2011    0.8751 H   0  0  0  0  0
    3.4836    1.4241   -1.5226 H   0  0  0  0  0
    4.9914    0.6404   -1.3090 H   0  0  0  0  0
    3.8186    4.0259    0.7324 H   0  0  0  0  0
    2.8241    3.2398   -0.4478 H   0  0  0  0  0
    4.8352    5.4178   -1.1629 H   0  0  0  0  0
    3.0699    5.5323   -1.1341 H   0  0  0  0  0
    3.8726    4.4888   -2.3207 H   0  0  0  0  0
    5.7594    4.7262    0.9877 H   0  0  0  0  0
    6.5014    1.2011   -2.1448 H   0  0  0  0  0
   10.0305   -0.5495   -0.9254 H   0  0  0  0  0
    8.8000   -0.4731    0.3591 H   0  0  0  0  0
   13.7151    3.5140   -0.8622 H   0  0  0  0  0
   13.6766   -0.1052    1.4409 H   0  0  0  0  0
   11.2429   -0.2103    1.2525 H   0  0  0  0  0
   11.8389    4.5455   -1.5538 H   0  0  0  0  0
   10.3145    4.2475   -0.7904 H   0  0  0  0  0
   11.3662    2.8008   -3.2959 H   0  0  0  0  0
   10.1886    4.1261   -3.2768 H   0  0  0  0  0
    9.7610    2.5558   -2.5989 H   0  0  0  0  0
    9.0999    5.3479    2.4673 H   0  0  0  0  0
    7.3766    5.5421    2.8364 H   0  0  0  0  0
    8.0697    6.2857    1.3709 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628729

>  <PubChem CID>
90231885

>  <Formula>
C22H29BrN4O

>  <Molecular Weight>
445.405000

>  <IUPAC Name>
4-(4-bromo-2-ethylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CC)C1=CC(=NC2=C1NC(=O)CN2C3=C(C=C(C=C3)Br)CC)C

>  <Isomeric SMILES>
CCCCN(CC)C1=CC(=NC2=C1NC(=O)CN2C3=C(C=C(C=C3)Br)CC)C

>  <InChI Std. ID>
InChI=1S/C22H29BrN4O/c1-5-8-11-26(7-3)19-12-15(4)24-22-21(19)25-20(28)14-27(22)18-10-9-17(23)13-16(18)6-2/h9-10,12-13H,5-8,11,14H2,1-4H3,(H,25,28)

>  <InChI Key>
LWJXCUDUCRIMFR-UHFFFAOYSA-N

