
 CHEMBL3628736

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.0060    2.2900    3.4298 C   0  0  0  0  0
    2.7498    1.6044    2.2962 C   0  0  0  0  0
    3.5989    2.5914    1.4917 C   0  0  0  0  0
    4.2992    1.8735    0.3365 C   0  0  0  0  0
    5.1070    2.7792   -0.4893 N   0  0  0  0  0
    4.4283    3.7853   -1.3092 C   0  0  0  0  0
    4.8119    3.5996   -2.7713 C   0  0  0  0  0
    6.4282    3.0086   -0.0919 C   0  0  0  0  0
    6.8319    4.1877    0.5307 C   0  0  0  0  0
    8.1677    4.3489    0.8950 C   0  0  0  0  0
    9.1228    3.4199    0.6473 N   0  0  0  0  0
    8.7643    2.2790    0.0174 C   0  0  0  0  0
    7.4218    2.0414   -0.3271 C   0  0  0  0  0
    7.0583    0.8544   -0.9815 N   0  0  0  0  0
    7.9115   -0.2019   -1.1095 C   0  0  0  0  0
    7.5469   -1.2477   -1.6465 O   0  0  0  0  0
    9.2728   -0.0544   -0.4376 C   0  0  0  0  0
    9.7516    1.3384   -0.3793 N   0  0  0  0  0
   11.1493    1.5422   -0.4139 C   0  0  0  0  0
   11.7576    2.5999   -1.1251 C   0  0  0  0  0
   13.1561    2.7325   -1.1761 C   0  0  0  0  0
   13.9905    1.8059   -0.5442 C   0  0  0  0  0
   13.4079    0.7589    0.1669 C   0  0  0  0  0
   12.0146    0.6359    0.2334 C   0  0  0  0  0
   15.4803    1.9442   -0.6428 C   0  0  0  0  0
   10.7775    3.8243   -2.2137 Br  0  0  0  0  0
    8.6142    5.6219    1.5513 C   0  0  0  0  0
    1.4120    1.5590    3.9874 H   0  0  0  0  0
    1.3260    3.0566    3.0452 H   0  0  0  0  0
    2.7035    2.7645    4.1269 H   0  0  0  0  0
    2.0227    1.1156    1.6369 H   0  0  0  0  0
    3.3900    0.8168    2.7107 H   0  0  0  0  0
    4.3404    3.0622    2.1477 H   0  0  0  0  0
    2.9595    3.3948    1.1075 H   0  0  0  0  0
    3.5491    1.3993   -0.3090 H   0  0  0  0  0
    4.9122    1.0558    0.7356 H   0  0  0  0  0
    4.6566    4.8066   -0.9865 H   0  0  0  0  0
    3.3407    3.6720   -1.2290 H   0  0  0  0  0
    5.8918    3.7020   -2.9198 H   0  0  0  0  0
    4.3098    4.3456   -3.3948 H   0  0  0  0  0
    4.5185    2.6053   -3.1257 H   0  0  0  0  0
    6.1153    4.9702    0.7536 H   0  0  0  0  0
    6.1170    0.7827   -1.3440 H   0  0  0  0  0
    9.9649   -0.6763   -1.0191 H   0  0  0  0  0
    9.1920   -0.4684    0.5757 H   0  0  0  0  0
   13.6004    3.5496   -1.7409 H   0  0  0  0  0
   14.0284    0.0230    0.6736 H   0  0  0  0  0
   11.6115   -0.1895    0.8147 H   0  0  0  0  0
   15.8105    2.8531   -0.1307 H   0  0  0  0  0
   15.7862    1.9909   -1.6933 H   0  0  0  0  0
   15.9935    1.0907   -0.1876 H   0  0  0  0  0
    9.6388    5.5288    1.9254 H   0  0  0  0  0
    7.9661    5.8641    2.3994 H   0  0  0  0  0
    8.5843    6.4445    0.8302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 27  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 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  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
 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 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628736

>  <PubChem CID>
46872037

>  <Formula>
C21H27BrN4O

>  <Molecular Weight>
431.378000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H27BrN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-14(3)11-16(17)22/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)

>  <InChI Key>
UISHDOZKMNUZRV-UHFFFAOYSA-N

