
 CHEMBL469146

 54 58  0  0  0  0  0  0  0  0999 V2000
    2.4819    6.5867   -4.4308 C   0  0  0  0  0
    2.5423    5.2936   -3.6743 C   0  0  0  0  0
    3.3076    5.2060   -2.5061 C   0  0  0  0  0
    3.3009    4.0600   -1.6876 C   0  0  0  0  0
    2.6063    2.9253   -2.1334 C   0  0  0  0  0
    1.8775    2.9970   -3.3423 C   0  0  0  0  0
    1.8178    4.1792   -4.0836 C   0  0  0  0  0
    2.5927    1.6878   -1.4357 N   0  0  0  0  0
    2.8733    1.5532   -0.1135 N   0  0  0  0  0
    2.7668    0.2371    0.0718 C   0  0  0  0  0
    2.3533   -0.3774   -1.1074 C   0  0  0  0  0
    2.1779    0.5382   -2.0587 N   0  0  0  0  0
    4.1923    4.1005   -0.4951 C   0  0  0  0  0
    5.1560    3.3366   -0.5001 O   0  0  0  0  0
    3.9675    5.0583    0.5101 N   0  0  0  0  0
    2.8827    6.0509    0.5145 C   0  0  0  0  0
    3.3954    7.4268    0.0822 C   0  0  0  0  0
    3.9537    8.2899    1.2076 C   0  0  0  0  0
    4.6648    7.5366    2.2257 N   0  0  0  0  0
    5.5974    6.4738    1.8418 C   0  0  0  0  0
    4.8919    5.1104    1.6584 C   0  0  0  0  0
    4.2230    7.6004    3.5326 C   0  0  0  0  0
    3.0629    8.2298    3.7879 N   0  0  0  0  0
    2.6318    8.3251    5.0507 C   0  0  0  0  0
    1.4217    8.9535    5.3187 C   0  0  0  0  0
    0.9351    9.0847    6.6236 C   0  0  0  0  0
    1.6739    8.5848    7.6907 C   0  0  0  0  0
    2.8886    7.9479    7.4458 C   0  0  0  0  0
    3.3563    7.8142    6.1221 C   0  0  0  0  0
    4.5344    7.1793    5.7685 C   0  0  0  0  0
    4.9688    7.0465    4.4993 N   0  0  0  0  0
    1.8414    7.2968   -3.8970 H   0  0  0  0  0
    2.0754    6.4432   -5.4368 H   0  0  0  0  0
    3.4822    7.0187   -4.5346 H   0  0  0  0  0
    3.9405    6.0458   -2.2412 H   0  0  0  0  0
    1.3194    2.1356   -3.7095 H   0  0  0  0  0
    1.2151    4.2103   -4.9889 H   0  0  0  0  0
    2.9831   -0.1937    1.0399 H   0  0  0  0  0
    2.1603   -1.4226   -1.3207 H   0  0  0  0  0
    2.4278    6.0764    1.5114 H   0  0  0  0  0
    2.0910    5.7288   -0.1669 H   0  0  0  0  0
    4.1852    7.3261   -0.6687 H   0  0  0  0  0
    2.5824    7.9825   -0.4008 H   0  0  0  0  0
    4.6503    9.0193    0.7733 H   0  0  0  0  0
    3.1345    8.8995    1.6055 H   0  0  0  0  0
    6.0995    6.7516    0.9061 H   0  0  0  0  0
    6.3978    6.3727    2.5850 H   0  0  0  0  0
    5.6621    4.3394    1.5520 H   0  0  0  0  0
    4.3078    4.8531    2.5498 H   0  0  0  0  0
    0.8405    9.3497    4.4891 H   0  0  0  0  0
   -0.0178    9.5776    6.7983 H   0  0  0  0  0
    1.3032    8.6882    8.7073 H   0  0  0  0  0
    3.4653    7.5546    8.2789 H   0  0  0  0  0
    5.1874    6.7412    6.5176 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
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 25 50  1  0  0  0
 26 27  2  0  0  0
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 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469146

>  <PubChem CID>
24882716

>  <Formula>
C23H23N7O

>  <Molecular Weight>
413.485000

>  <IUPAC Name>
[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCN(CC3)C4=NC5=CC=CC=C5C=N4

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCN(CC3)C4=NC5=CC=CC=C5C=N4

>  <InChI Std. ID>
InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3

>  <InChI Key>
AHMDYOOHWSZVAL-UHFFFAOYSA-N

