
 CHEMBL1417984

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.9243   12.0815    4.8580 C   0  0  0  0  0
    2.9915   10.9977    3.7900 C   0  0  0  0  0
    2.4331    9.6542    4.2016 C   0  0  0  0  0
    1.7188    8.8971    3.2544 C   0  0  0  0  0
    1.2006    7.6359    3.5642 C   0  0  0  0  0
    1.4332    7.1096    4.8383 C   0  0  0  0  0
    2.1546    7.8406    5.7855 C   0  0  0  0  0
    2.6545    9.1043    5.4681 C   0  0  0  0  0
    0.4601    6.8504    2.6537 N   0  0  0  0  0
    0.0116    7.2293    1.3983 C   0  0  0  0  0
    0.1161    8.3447    0.8904 O   0  0  0  0  0
   -0.7139    6.1182    0.6603 C   0  0  0  0  0
   -2.0810    5.8358    1.1798 N   0  0  0  0  0
   -2.9208    7.0300    1.4614 C   0  0  0  0  0
   -3.3573    7.7214    0.1791 C   0  0  0  0  0
   -4.1343    6.7794   -0.7299 C   0  0  0  0  0
   -3.2977    5.5957   -1.0715 N   0  0  0  0  0
   -2.8965    4.6532    0.2827 S   0  0  0  0  0
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   -4.1248    4.3191    0.9656 O   0  0  0  0  0
   -3.8668    4.7624   -2.1706 C   0  0  0  0  0
   -4.1845    5.5387   -3.4321 C   0  0  0  0  0
   -3.1715    6.2115   -4.1290 C   0  0  0  0  0
   -3.4789    6.9772   -5.2534 C   0  0  0  0  0
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   -5.8226    6.3948   -5.0250 C   0  0  0  0  0
   -5.5077    5.6314   -3.8936 C   0  0  0  0  0
   -7.2418    6.5251   -5.4940 C   0  0  0  0  0
    3.2404   13.0416    4.4363 H   0  0  0  0  0
    3.5869   11.8601    5.7003 H   0  0  0  0  0
    1.9059   12.1976    5.2431 H   0  0  0  0  0
    4.0314   10.8587    3.4713 H   0  0  0  0  0
    2.4382   11.3653    2.9162 H   0  0  0  0  0
    1.5881    9.3211    2.2634 H   0  0  0  0  0
    1.0570    6.1287    5.1160 H   0  0  0  0  0
    2.3305    7.4240    6.7742 H   0  0  0  0  0
    3.2222    9.6464    6.2199 H   0  0  0  0  0
    0.1580    5.9391    2.9822 H   0  0  0  0  0
   -0.0999    5.2139    0.7544 H   0  0  0  0  0
   -0.7431    6.3861   -0.4014 H   0  0  0  0  0
   -2.3855    7.7342    2.1056 H   0  0  0  0  0
   -3.7973    6.7195    2.0435 H   0  0  0  0  0
   -3.9850    8.5852    0.4260 H   0  0  0  0  0
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   -5.0787    6.4647   -0.2717 H   0  0  0  0  0
   -4.3906    7.3448   -1.6308 H   0  0  0  0  0
   -4.7701    4.2544   -1.8107 H   0  0  0  0  0
   -3.1443    3.9847   -2.4485 H   0  0  0  0  0
   -2.1418    6.1587   -3.7812 H   0  0  0  0  0
   -2.6907    7.5098   -5.7796 H   0  0  0  0  0
   -5.0254    7.6841   -6.5667 H   0  0  0  0  0
   -6.3028    5.1159   -3.3577 H   0  0  0  0  0
   -7.9021    5.8250   -4.9716 H   0  0  0  0  0
   -7.3105    6.3079   -6.5648 H   0  0  0  0  0
   -7.6061    7.5404   -5.3079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1417984

>  <PubChem CID>
16027495

>  <Formula>
C21H27N3O3S

>  <Molecular Weight>
401.525000

>  <IUPAC Name>
N-(3-ethylphenyl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)CN2CCCN(S2(=O)=O)CC3=CC=CC(=C3)C

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)CN2CCCN(S2(=O)=O)CC3=CC=CC(=C3)C

>  <InChI Std. ID>
InChI=1S/C21H27N3O3S/c1-3-18-8-5-10-20(14-18)22-21(25)16-24-12-6-11-23(28(24,26)27)15-19-9-4-7-17(2)13-19/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3,(H,22,25)

>  <InChI Key>
AAORAVQCHNIQIA-UHFFFAOYSA-N

