
 CHEMBL303380

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.9695   -0.2899    3.8114 C   0  0  0  0  0
    4.0204   -0.0891    2.3040 C   0  0  0  0  0
    4.6329    1.2649    1.9477 C   0  0  0  0  0
    4.6066    1.5243    0.4389 C   0  0  0  0  0
    5.1798    2.8288    0.1150 N   0  0  0  0  0
    4.3053    4.0021    0.0737 C   0  0  0  0  0
    4.3199    4.8140    1.3637 C   0  0  0  0  0
    6.5521    3.0213    0.0134 C   0  0  0  0  0
    7.0421    4.3108    0.0094 N   0  0  0  0  0
    8.3801    4.5889   -0.0075 C   0  0  0  0  0
    9.4115    3.7154   -0.0646 N   0  0  0  0  0
    8.9605    2.4451   -0.1072 C   0  0  0  0  0
    9.7616    1.3271   -0.1403 C   0  0  0  0  0
    8.8556    0.2929   -0.1524 N   0  0  0  0  0
    7.5589    0.6797   -0.1044 N   0  0  0  0  0
    7.5863    2.0312   -0.0682 C   0  0  0  0  0
    9.1257   -1.1280   -0.1487 C   0  0  0  0  0
   11.2221    1.2313   -0.0548 C   0  0  0  0  0
   12.0397    0.6292   -1.0264 C   0  0  0  0  0
   13.4315    0.6057   -0.8716 C   0  0  0  0  0
   14.0181    1.2056    0.2407 C   0  0  0  0  0
   13.2311    1.8270    1.2023 C   0  0  0  0  0
   11.8436    1.8363    1.0549 C   0  0  0  0  0
   15.7285    1.1912    0.4202 Cl  0  0  0  0  0
   11.3972   -0.0697   -2.4723 Cl  0  0  0  0  0
    8.7530    6.0374    0.0996 C   0  0  0  0  0
    3.5234   -1.2598    4.0517 H   0  0  0  0  0
    3.3651    0.4877    4.2902 H   0  0  0  0  0
    4.9736   -0.2587    4.2460 H   0  0  0  0  0
    3.0029   -0.1565    1.9014 H   0  0  0  0  0
    4.6063   -0.8953    1.8486 H   0  0  0  0  0
    5.6608    1.3155    2.3256 H   0  0  0  0  0
    4.0695    2.0485    2.4649 H   0  0  0  0  0
    3.5644    1.4931    0.0956 H   0  0  0  0  0
    5.0972    0.7155   -0.1101 H   0  0  0  0  0
    3.2725    3.6850   -0.1170 H   0  0  0  0  0
    4.5713    4.6457   -0.7745 H   0  0  0  0  0
    4.0322    4.2115    2.2279 H   0  0  0  0  0
    3.6117    5.6453    1.2869 H   0  0  0  0  0
    5.3034    5.2427    1.5746 H   0  0  0  0  0
    9.0425   -1.4926   -1.1755 H   0  0  0  0  0
    8.3847   -1.6256    0.4833 H   0  0  0  0  0
   10.1223   -1.3191    0.2525 H   0  0  0  0  0
   14.0586    0.1362   -1.6246 H   0  0  0  0  0
   13.6836    2.3162    2.0614 H   0  0  0  0  0
   11.2409    2.3438    1.8079 H   0  0  0  0  0
    7.8651    6.6653    0.2261 H   0  0  0  0  0
    9.2821    6.3558   -0.8031 H   0  0  0  0  0
    9.4040    6.1876    0.9667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303380

>  <PubChem CID>
44307491

>  <Formula>
C19H23Cl2N5

>  <Molecular Weight>
392.328000

>  <IUPAC Name>
N-butyl-3-(2,4-dichlorophenyl)-N-ethyl-2,5-dimethylpyrazolo[4,3-d]pyrimidin-7-amine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CC)C1=NC(=NC2=C(N(N=C21)C)C3=C(C=C(C=C3)Cl)Cl)C

>  <Isomeric SMILES>
CCCCN(CC)C1=NC(=NC2=C(N(N=C21)C)C3=C(C=C(C=C3)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C19H23Cl2N5/c1-5-7-10-26(6-2)19-17-16(22-12(3)23-19)18(25(4)24-17)14-9-8-13(20)11-15(14)21/h8-9,11H,5-7,10H2,1-4H3

>  <InChI Key>
AGQQWJNSMXZLLB-UHFFFAOYSA-N

