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Diffstat (limited to 'nch/data/02/RAT_complete.csv')
| -rw-r--r-- | nch/data/02/RAT_complete.csv | 512 |
1 files changed, 512 insertions, 0 deletions
diff --git a/nch/data/02/RAT_complete.csv b/nch/data/02/RAT_complete.csv new file mode 100644 index 0000000..2cdaf0e --- /dev/null +++ b/nch/data/02/RAT_complete.csv @@ -0,0 +1,512 @@ +InChI,pTD50 +"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.21946539853086 +"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.48885285535388 +"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",3.35659696502858 +"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",4.64357925928341 +"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.56557263123595 +"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.9860523434476 +"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",4.20578488769569 +"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",3.06004002471136 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