
 Abanoquil

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.9384    0.3534    0.4928 C   0  0  0  0  0
    2.1920    0.4393   -0.1761 O   0  0  0  0  0
    2.8986    1.5971    0.0186 C   0  0  0  0  0
    4.3007    1.5508    0.0389 C   0  0  0  0  0
    5.0229    2.7421    0.2077 C   0  0  0  0  0
    4.3816    3.9837    0.3134 C   0  0  0  0  0
    5.1994    5.2442    0.4910 C   0  0  0  0  0
    4.4941    6.4254   -0.0312 N   0  0  0  0  0
    3.1539    6.5720    0.5612 C   0  0  0  0  0
    2.2507    5.3556    0.2982 C   0  0  0  0  0
    2.9813    4.0311    0.2797 C   0  0  0  0  0
    2.2536    2.8401    0.1272 C   0  0  0  0  0
    4.5620    6.6107   -1.4233 C   0  0  0  0  0
    3.4315    6.8294   -2.1243 N   0  0  0  0  0
    3.4750    6.9082   -3.4656 C   0  0  0  0  0
    2.2813    7.0374   -4.1609 C   0  0  0  0  0
    2.2199    7.0844   -5.5612 C   0  0  0  0  0
    3.3984    6.9471   -6.2985 C   0  0  0  0  0
    4.6155    6.8655   -5.6115 C   0  0  0  0  0
    4.6733    6.8497   -4.1967 C   0  0  0  0  0
    5.8724    6.7788   -3.4573 C   0  0  0  0  0
    5.7927    6.6020   -2.0742 C   0  0  0  0  0
    7.1365    6.6550   -4.0769 N   0  0  0  0  0
    3.3357    6.9205   -7.6658 O   0  0  0  0  0
    4.2886    6.0811   -8.3127 C   0  0  0  0  0
    0.9417    7.2031   -6.0426 O   0  0  0  0  0
    0.7835    7.7753   -7.3350 C   0  0  0  0  0
    5.1251    0.4609   -0.0696 O   0  0  0  0  0
    4.5552   -0.7932   -0.4098 C   0  0  0  0  0
    0.6152   -0.6917    0.4548 H   0  0  0  0  0
    0.1764    0.9500   -0.0177 H   0  0  0  0  0
    1.0256    0.6396    1.5466 H   0  0  0  0  0
    6.1100    2.6917    0.2313 H   0  0  0  0  0
    5.3646    5.3857    1.5675 H   0  0  0  0  0
    6.1953    5.1207    0.0527 H   0  0  0  0  0
    2.6637    7.5005    0.2408 H   0  0  0  0  0
    3.2844    6.6786    1.6470 H   0  0  0  0  0
    1.7475    5.4756   -0.6682 H   0  0  0  0  0
    1.4672    5.3295    1.0655 H   0  0  0  0  0
    1.1728    2.9109    0.0501 H   0  0  0  0  0
    1.3556    7.0973   -3.5918 H   0  0  0  0  0
    5.5400    6.7997   -6.1739 H   0  0  0  0  0
    6.7059    6.4869   -1.5028 H   0  0  0  0  0
    7.9087    6.8737   -3.4536 H   0  0  0  0  0
    7.2112    7.1780   -4.9427 H   0  0  0  0  0
    3.9055    5.8497   -9.3116 H   0  0  0  0  0
    4.4309    5.1323   -7.7831 H   0  0  0  0  0
    5.2403    6.6081   -8.4338 H   0  0  0  0  0
    0.9513    7.0251   -8.1131 H   0  0  0  0  0
    1.4183    8.6564   -7.4765 H   0  0  0  0  0
   -0.2560    8.1048   -7.4244 H   0  0  0  0  0
    5.3779   -1.5030   -0.5436 H   0  0  0  0  0
    4.0133   -0.7458   -1.3599 H   0  0  0  0  0
    3.9312   -1.1753    0.4037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 12 40  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
Abanoquil

>  <PubChem CID>
164089

>  <Formula>
C22H25N3O4

>  <Molecular Weight>
395.459000

>  <IUPAC Name>
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC

>  <Isomeric SMILES>
COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)

>  <InChI Key>
ANZIISNSHPKVRV-UHFFFAOYSA-N

