
 CHEMBL338501

 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.5492   -1.6447   -0.9570 C   0  0  0  0  0
   -2.6604   -0.2599   -0.9287 C   0  0  0  0  0
   -1.5229    0.5221   -0.7216 C   0  0  0  0  0
   -0.2484   -0.0660   -0.5422 C   0  0  0  0  0
   -0.1482   -1.4669   -0.5809 C   0  0  0  0  0
   -1.3017   -2.2462   -0.7852 C   0  0  0  0  0
    1.1065   -2.0584   -0.4170 C   0  0  0  0  0
    2.2329   -1.2602   -0.2117 C   0  0  0  0  0
    2.1448    0.0949   -0.1329 N   0  0  0  0  0
    0.9358    0.6692   -0.3181 C   0  0  0  0  0
    0.8433    2.0635   -0.1939 N   0  0  0  0  0
    1.7632    2.9474   -0.4401 C   0  0  0  0  0
    3.1365    2.7494   -0.9897 C   0  0  0  0  0
    4.1805    3.5003   -0.4322 C   0  0  0  0  0
    5.4744    3.4007   -0.9498 C   0  0  0  0  0
    5.7320    2.5416   -2.0231 C   0  0  0  0  0
    4.6868    1.8032   -2.5879 C   0  0  0  0  0
    3.3861    1.9220   -2.0854 C   0  0  0  0  0
    7.3106    2.3513   -2.6977 Cl  0  0  0  0  0
    6.7048    4.3756   -0.2260 Cl  0  0  0  0  0
    1.3931    4.2449   -0.1679 N   0  0  0  0  0
    3.5924   -1.8525   -0.1166 C   0  0  0  0  0
    4.7331   -1.0764    0.0936 C   0  0  0  0  0
    5.9870   -1.6854    0.1145 C   0  0  0  0  0
    6.0795   -3.0584   -0.0654 C   0  0  0  0  0
    4.9091   -3.7686   -0.2561 C   0  0  0  0  0
    3.6821   -3.2025   -0.2887 N   0  0  0  0  0
   -3.4324   -2.2594   -1.1113 H   0  0  0  0  0
   -3.6288    0.2147   -1.0622 H   0  0  0  0  0
   -1.6260    1.6053   -0.6952 H   0  0  0  0  0
   -1.2350   -3.3321   -0.8088 H   0  0  0  0  0
    1.2117   -3.1394   -0.4615 H   0  0  0  0  0
    3.9828    4.1607    0.4092 H   0  0  0  0  0
    4.8775    1.1311   -3.4219 H   0  0  0  0  0
    2.5823    1.3525   -2.5450 H   0  0  0  0  0
    0.3944    4.3218   -0.0015 H   0  0  0  0  0
    1.7450    4.9572   -0.7967 H   0  0  0  0  0
    4.6520   -0.0028    0.2343 H   0  0  0  0  0
    6.8815   -1.0888    0.2666 H   0  0  0  0  0
    7.0387   -3.5633   -0.0556 H   0  0  0  0  0
    4.9244   -4.8458   -0.3971 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 26  1  0  0  0
 25 40  1  0  0  0
 26 27  2  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338501

>  <PubChem CID>
463104

>  <Formula>
C21H14Cl2N4

>  <Molecular Weight>
393.271000

>  <IUPAC Name>
3,4-dichloro-N'-(3-pyridin-2-ylisoquinolin-1-yl)benzenecarboximidamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC(=C(C=C3)Cl)Cl)N)C4=CC=CC=N4

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC(=C(C=C3)Cl)Cl)N)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C21H14Cl2N4/c22-16-9-8-14(11-17(16)23)20(24)27-21-15-6-2-1-5-13(15)12-19(26-21)18-7-3-4-10-25-18/h1-12H,(H2,24,26,27)

>  <InChI Key>
AATUFSKEEYLIOJ-UHFFFAOYSA-N

