
 CHEMBL226583

 75 79  0  0  0  0  0  0  0  0999 V2000
    1.9051    1.5402   -1.1690 C   0  0  0  0  0
    2.1088    1.9817    0.2849 C   0  0  0  0  0
    1.8320    3.4881    0.4161 C   0  0  0  0  0
    1.1012    1.2433    1.1852 C   0  0  0  0  0
    3.5516    1.6009    0.7082 C   0  0  0  0  0
    3.7939    0.4964    1.2061 O   0  0  0  0  0
    4.6569    2.6468    0.5165 C   0  0  0  0  0
    5.9914    2.0664    0.2888 N   0  0  0  0  0
    6.8601    1.7757    1.3988 C   0  0  0  0  0
    6.6645    2.4150    2.6429 C   0  0  0  0  0
    7.5297    2.2284    3.7287 C   0  0  0  0  0
    8.6255    1.3935    3.6059 C   0  0  0  0  0
    8.8269    0.7167    2.4091 C   0  0  0  0  0
    7.9351    0.8713    1.3262 C   0  0  0  0  0
    8.1433   -0.0165    0.1570 C   0  0  0  0  0
    8.0630    0.3560   -1.0793 N   0  0  0  0  0
    7.6715    1.6370   -1.3752 N   0  0  0  0  0
    6.3403    1.9630   -1.0676 C   0  0  0  0  0
    5.5290    2.2558   -1.9541 O   0  0  0  0  0
    8.1168    2.0249   -2.7197 C   0  0  0  0  0
    8.9061    3.3307   -2.6319 C   0  0  0  0  0
    8.3524    4.4076   -2.4266 O   0  0  0  0  0
   10.2812    3.1367   -2.7499 N   0  0  0  0  0
   11.2774    4.1310   -2.8775 C   0  0  0  0  0
   10.9894    5.4816   -3.0834 C   0  0  0  0  0
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   12.6212    3.7208   -2.8300 C   0  0  0  0  0
   15.0884    4.2797   -2.9060 C   0  0  0  0  0
   16.0750    5.1105   -2.9946 N   0  0  0  0  0
   17.2551    4.3112   -2.8817 O   0  0  0  0  0
   16.8270    3.0187   -2.7300 C   0  0  0  0  0
   17.5431    2.0395   -2.5998 O   0  0  0  0  0
   15.4840    3.0090   -2.7475 N   0  0  0  0  0
    8.4589   -1.5080    0.4026 C   0  0  0  0  0
    9.4631   -2.0453   -0.6340 C   0  0  0  0  0
    9.6916   -3.5471   -0.4910 C   0  0  0  0  0
    8.3758   -4.3169   -0.5387 C   0  0  0  0  0
    7.3939   -3.8054    0.5105 C   0  0  0  0  0
    7.1475   -2.3052    0.3668 C   0  0  0  0  0
    2.0645    0.4616   -1.2811 H   0  0  0  0  0
    2.6083    2.0440   -1.8409 H   0  0  0  0  0
    0.8898    1.7665   -1.5145 H   0  0  0  0  0
    2.3876    4.0741   -0.3235 H   0  0  0  0  0
    2.1091    3.8570    1.4098 H   0  0  0  0  0
    0.7704    3.7123    0.2593 H   0  0  0  0  0
    1.2117    0.1558    1.1123 H   0  0  0  0  0
    0.0685    1.4873    0.9087 H   0  0  0  0  0
    1.2397    1.5187    2.2372 H   0  0  0  0  0
    4.6302    3.3343    1.3611 H   0  0  0  0  0
    4.3938    3.2648   -0.3460 H   0  0  0  0  0
    5.8593    3.1186    2.8174 H   0  0  0  0  0
    7.3492    2.7573    4.6620 H   0  0  0  0  0
    9.3123    1.2610    4.4379 H   0  0  0  0  0
    9.6948    0.0666    2.3334 H   0  0  0  0  0
    7.2857    2.1731   -3.4164 H   0  0  0  0  0
    8.7471    1.2347   -3.1460 H   0  0  0  0  0
   10.6013    2.1788   -2.6706 H   0  0  0  0  0
    9.9677    5.8445   -3.1511 H   0  0  0  0  0
   11.7789    7.4629   -3.3898 H   0  0  0  0  0
   14.1360    6.7490   -3.2780 H   0  0  0  0  0
   12.8447    2.6712   -2.6763 H   0  0  0  0  0
   14.9533    2.1642   -2.6533 H   0  0  0  0  0
    8.9013   -1.6512    1.3929 H   0  0  0  0  0
   10.4183   -1.5155   -0.5332 H   0  0  0  0  0
    9.1076   -1.8496   -1.6538 H   0  0  0  0  0
   10.3504   -3.8956   -1.2948 H   0  0  0  0  0
   10.2053   -3.7523    0.4557 H   0  0  0  0  0
    7.9291   -4.2173   -1.5359 H   0  0  0  0  0
    8.5666   -5.3839   -0.3791 H   0  0  0  0  0
    6.4443   -4.3446    0.4212 H   0  0  0  0  0
    7.7888   -4.0168    1.5120 H   0  0  0  0  0
    6.6136   -2.1122   -0.5724 H   0  0  0  0  0
    6.4850   -1.9674    1.1734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL226583

>  <PubChem CID>
135610887

>  <Formula>
C30H34N6O5

>  <Molecular Weight>
558.639000

>  <IUPAC Name>
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C4=NOC(=O)N4)C5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C4=NOC(=O)N4)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C30H34N6O5/c1-30(2,3)24(37)17-35-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)33-36(29(35)40)18-25(38)31-21-13-9-12-20(16-21)27-32-28(39)41-34-27/h7-9,12-16,19H,4-6,10-11,17-18H2,1-3H3,(H,31,38)(H,32,34,39)

>  <InChI Key>
VLYZWOUEQOSDIN-UHFFFAOYSA-N

