cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/89581
title: NMR data for InChI=1S/C4H5F3O2S/c5-4(6,7)1-2(10)3(8)9/h2,10H,1H2,(H,8,9) (INChI), LZMRDPVKOKJNME-UHFFFAOYSA-N (InChI Key), InChI=1/C4H5F3O2S/c5-4(6,7)1-2(10)3(8)9/h2,10H,1H2,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)C(S)CC(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/89582
title: NMR data for 1,1,1,3,3,3-hexafluoropropane
DOI: 10.18716/nmrshiftdb2/89583
title: NMR data for InChI=1S/C7H9F3O/c1-4(2)5(3)6(11)7(8,9)10/h5H,1H2,2-3H3 (INChI), RYMJHKVCCBXQCU-UHFFFAOYSA-N (InChI Key), InChI=1/C7H9F3O/c1-4(2)5(3)6(11)7(8,9)10/h5H,1H2,2-3H3 (InChI with fixed H layer), O=C(C(C(=C)C)C)C(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/89584
title: NMR data for 1,1,1-trifluoro-3,4-dimethylpent-3-en-2-one
DOI: 10.18716/nmrshiftdb2/89585
title: NMR data for 2,2-dichloro-3,3,3-trifluoropropanal
DOI: 10.18716/nmrshiftdb2/89586
title: NMR data for InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h1-2H,8H2/b2-1- (INChI), DHJDPIHFALRNER-UPHRSURJSA-N (InChI Key), InChI=1/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h1-2H,8H2/b2-1- (InChI with fixed H layer), O=C(C=CN)C(F)(F)F (SMILES), C([H])(=C([H])N([H])[H])C(=O)C(F)(F)F (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89587
title: NMR data for InChI=1S/C3H3F5/c4-1-2(5)3(6,7)8/h2H,1H2 (INChI), ZDCWZRQSHBQRGN-UHFFFAOYSA-N (InChI Key), InChI=1/C3H3F5/c4-1-2(5)3(6,7)8/h2H,1H2 (InChI with fixed H layer), FCC(F)C(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/89588
title: NMR data for (E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
DOI: 10.18716/nmrshiftdb2/89589
title: NMR data for 2,2,2-trifluoro-1-phenylethanone
DOI: 10.18716/nmrshiftdb2/89590
title: NMR data for 1,1,1,2,3,3,3-heptafluoropropane
DOI: 10.18716/nmrshiftdb2/89592
title: NMR data for InChI=1S/C9H11F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h7H,1-5H2 (INChI), YDBCNIWHFRBTRX-UHFFFAOYSA-N (InChI Key), InChI=1/C9H11F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h7H,1-5H2 (InChI with fixed H layer), O=C(C1C(=C)CCCC1)C(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/89591
title: NMR data for 2,2-difluoropent-4-enoic acid
DOI: 10.18716/nmrshiftdb2/89593
title: NMR data for InChI=1S/C3H5F3O2/c4-3(5,6)2(8)1-7/h2,7-8H,1H2 (INChI), QMASYWGIMXQPEJ-UHFFFAOYSA-N (InChI Key), InChI=1/C3H5F3O2/c4-3(5,6)2(8)1-7/h2,7-8H,1H2 (InChI with fixed H layer), FC(F)(F)C(O)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/89595
title: NMR data for (2R,4aR,8S,8aS)-2,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
DOI: 10.18716/nmrshiftdb2/89594
title: NMR data for InChI=1S/C11H21N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1 (INChI), UBAVXCPDMARLDQ-LMLFDSFASA-N (InChI Key), InChI=1/C11H21N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1 (InChI with fixed H layer), N1C(C)CCC2CCCC(C)C12 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C12[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89596
title: NMR data for InChI=1S/C11H15N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h6-8H,3-5H2,1-2H3 (INChI), MXWPLOLZFGHCSG-UHFFFAOYSA-N (InChI Key), InChI=1/C11H15N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h6-8H,3-5H2,1-2H3 (InChI with fixed H layer), n1c(ccc2c1C(C)CCC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89597
title: NMR data for InChI=1S/C14H21N/c1-10-8-9-11-6-5-7-12(13(11)15-10)14(2,3)4/h8-9,12H,5-7H2,1-4H3 (INChI), GHNVFYKYRATQRZ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H21N/c1-10-8-9-11-6-5-7-12(13(11)15-10)14(2,3)4/h8-9,12H,5-7H2,1-4H3 (InChI with fixed H layer), n1c(ccc2c1C(CCC2)C(C)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89599
title: NMR data for N-(4-chlorophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89598
title: NMR data for N-(4-methoxyphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89600
title: NMR data for InChI=1S/C23H20O7/c1-11(2)15-7-13-14(28-15)6-5-12-21(24)23-20(30-22(12)13)10-27-18-8-16(25-3)17(26-4)9-19(18)29-23/h5-6,8-9,15H,1,7,10H2,2-4H3 (INChI), OWIGAXHPCXOLFN-UHFFFAOYSA-N (InChI Key), InChI=1/C23H20O7/c1-11(2)15-7-13-14(28-15)6-5-12-21(24)23-20(30-22(12)13)10-27-18-8-16(25-3)17(26-4)9-19(18)29-23/h5-6,8-9,15H,1,7,10H2,2-4H3 (InChI with fixed H layer), O=C1C=2Oc3cc(OC)c(OC)cc3OCC2Oc4c1ccc5OC(C(=C)C)Cc54 (SMILES)
DOI: 10.18716/nmrshiftdb2/89601
title: NMR data for InChI=1S/C23H20O7/c1-23(2)8-7-12-14(30-23)6-5-13-20(24)22-19(29-21(12)13)11-27-17-9-15(25-3)16(26-4)10-18(17)28-22/h5-10H,11H2,1-4H3 (INChI), CKHVKQDEOBZNIX-UHFFFAOYSA-N (InChI Key), InChI=1/C23H20O7/c1-23(2)8-7-12-14(30-23)6-5-13-20(24)22-19(29-21(12)13)11-27-17-9-15(25-3)16(26-4)10-18(17)28-22/h5-10H,11H2,1-4H3 (InChI with fixed H layer), O=C1C=2Oc3cc(OC)c(OC)cc3OCC2Oc4c5C=CC(Oc5ccc14)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89602
title: NMR data for (2-oxo-1,3-diazinan-5-yl) 4-methylbenzenesulfonate
DOI: 10.18716/nmrshiftdb2/89603
title: NMR data for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
DOI: 10.18716/nmrshiftdb2/89604
title: NMR data for InChI=1S/C12H16N2O2S/c1-16-11-4-2-9(3-5-11)7-17-8-10-6-13-12(15)14-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15) (INChI), FHYAWGILJHNAPP-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16N2O2S/c1-16-11-4-2-9(3-5-11)7-17-8-10-6-13-12(15)14-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15)/f/h13-14H (InChI with fixed H layer), O=C1NCC(N1)CSCc2ccc(OC)cc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89605
title: NMR data for InChI=1S/C9H10BrNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12) (INChI), OPPUMGDCQYPOSM-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10BrNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/f/h11H (InChI with fixed H layer), O=C(Nc1ccccc1)C(Br)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89606
title: NMR data for N-(2-hydroxyphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89607
title: NMR data for 2-acetamidobenzoic acid
DOI: 10.18716/nmrshiftdb2/89608
title: NMR data for N-(3-methylphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89609
title: NMR data for N-(3-fluorophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89610
title: NMR data for N-(3-chlorophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89611
title: NMR data for N-(3-hydroxyphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89612
title: NMR data for N-(4-fluorophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89613
title: NMR data for N-(4-chloro-2-fluorophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89614
title: NMR data for N-(4-hydroxyphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89614/chemie_koeln_dmso-d6
title: chemie koeln NMR dataset for N-(4-hydroxyphenyl)acetamide in Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
DOI: 10.18716/nmrshiftdb2/89615
title: NMR data for N-(4-aminophenyl)-N-methylacetamide
DOI: 10.18716/nmrshiftdb2/89616
title: NMR data for N-(4-ethoxyphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89617
title: NMR data for N-(4-aminophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89618
title: NMR data for 2,2-dimethyl-N-(2-methylphenyl)propanamide
DOI: 10.18716/nmrshiftdb2/89619
title: NMR data for 2-chloro-N-(2,6-dimethylphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89620
title: NMR data for N-(4-ethyl-3-methylphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89621
title: NMR data for N-(2-hydroxy-4-methylphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89622
title: NMR data for N-(4-bromo-2-fluorophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89623
title: NMR data for N-(4-ethoxy-2-hydroxyphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89624
title: NMR data for N-(4-fluoro-2-nitrophenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89625
title: NMR data for N-(4-formylphenyl)acetamide
DOI: 10.18716/nmrshiftdb2/89626
title: NMR data for 1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
DOI: 10.18716/nmrshiftdb2/89627
title: NMR data for (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
DOI: 10.18716/nmrshiftdb2/89628
title: NMR data for 3-oxo-N-phenylbutanamide
DOI: 10.18716/nmrshiftdb2/89629
title: NMR data for N-(2-methylphenyl)-3-oxobutanamide
DOI: 10.18716/nmrshiftdb2/89630
title: NMR data for 1,3-dihydroindol-2-one
DOI: 10.18716/nmrshiftdb2/89631
title: NMR data for InChI=1S/C11H11NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h2,4,6,8H,1,3,5H2,(H,12,13) (INChI), CRJMOQUKRGIGLY-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h2,4,6,8H,1,3,5H2,(H,12,13)/f/h12H (InChI with fixed H layer), O=C1Nc2cccc3c2C1CCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/89632
title: NMR data for InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13) (INChI), GPYLCFQEKPUWLD-UHFFFAOYSA-N (InChI Key), InChI=1/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)/f/h12H (InChI with fixed H layer), O=C1Nc2cccc3cccc1c32 (SMILES)
DOI: 10.18716/nmrshiftdb2/89633
title: NMR data for 3,4-dihydro-1H-quinolin-2-one
DOI: 10.18716/nmrshiftdb2/89634
title: NMR data for 5-(trifluoromethoxy)-1H-indole-2,3-dione
DOI: 10.18716/nmrshiftdb2/89635
title: NMR data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
DOI: 10.18716/nmrshiftdb2/89636
title: NMR data for InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3 (INChI), OXTQEWUBDTVSFB-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3 (InChI with fixed H layer), O=C1CC(C)(C)CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/89637
title: NMR data for 2-methoxy-6-prop-2-enylphenol
DOI: 10.18716/nmrshiftdb2/89638
title: NMR data for 2,4-dimethyl-1H-pyrrole
DOI: 10.18716/nmrshiftdb2/89639
title: NMR data for 2-acetyl-3-hydroxycyclopent-2-en-1-one
DOI: 10.18716/nmrshiftdb2/89640
title: NMR data for 4-bromo-N,N-dimethyl-3-(trifluoromethyl)aniline
DOI: 10.18716/nmrshiftdb2/89642
title: NMR data for InChI=1S/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18) (INChI), BCFIHQUDURXWQA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18)/f/h16-17H (InChI with fixed H layer), O=C(O)C(Nc1ncc(cc1)C(F)(F)F)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89641
title: NMR data for ethyl 3,5-dichloro-4-hydroxybenzoate
DOI: 10.18716/nmrshiftdb2/89643
title: NMR data for chloromethyl(triethoxy)silane
DOI: 10.18716/nmrshiftdb2/89644
title: NMR data for trichloro(cyclohexyl)silane
DOI: 10.18716/nmrshiftdb2/89645
title: NMR data for azetidin-1-ium-3-carboxylic acid
DOI: 10.18716/nmrshiftdb2/89646
title: NMR data for 1-chloro-2,2-bis(chloromethyl)butane
DOI: 10.18716/nmrshiftdb2/89647
title: NMR data for InChI=1S/C5H4O3/c6-4-2-1-3(2)5(7)8-4/h2-3H,1H2 (INChI), ZRMYHUFDVLRYPN-UHFFFAOYSA-N (InChI Key), InChI=1/C5H4O3/c6-4-2-1-3(2)5(7)8-4/h2-3H,1H2 (InChI with fixed H layer), O=C1OC(=O)C2CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89648
title: NMR data for InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9) (INChI), JBDOTWVUXVXVDR-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)C1NCC2CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89649
title: NMR data for 2-chloro-1,3,2-dioxaphospholane
DOI: 10.18716/nmrshiftdb2/89874
title: NMR data for InChI=1S/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3 (INChI), XVTQSYKCADSUHN-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2C(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89875
title: NMR data for N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
DOI: 10.18716/nmrshiftdb2/89876
title: NMR data for 5,6-dibromo-1,2-dihydroacenaphthylene
DOI: 10.18716/nmrshiftdb2/89878
title: NMR data for 5-chloro-2,6-dimethylpyrimidin-4-amine
DOI: 10.18716/nmrshiftdb2/89877
title: NMR data for 3,8-dimethyl-5-silaspiro[4.4]nona-2,7-diene
DOI: 10.18716/nmrshiftdb2/89879
title: NMR data for InChI=1S/C12H12N2O5/c15-10(16)9-6-13-11(17)14(9)12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,15,16) (INChI), AYSUEIZKNBGWGN-UHFFFAOYSA-N (InChI Key), InChI=1/C12H12N2O5/c15-10(16)9-6-13-11(17)14(9)12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,15,16)/f/h13,15H (InChI with fixed H layer), O=C(OCc1ccccc1)N2C(=O)NCC2C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/89880
title: NMR data for InChI=1S/C7H14O3/c1-7(2)9-5-6(10-7)3-4-8/h6,8H,3-5H2,1-2H3 (INChI), YYEZYENJAMOWHW-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14O3/c1-7(2)9-5-6(10-7)3-4-8/h6,8H,3-5H2,1-2H3 (InChI with fixed H layer), OCCC1OC(OC1)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89881
title: NMR data for InChI=1S/C8H14O3/c1-4-6(9)7-5-10-8(2,3)11-7/h4,6-7,9H,1,5H2,2-3H3 (INChI), SGAHBTSLTNIYOK-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O3/c1-4-6(9)7-5-10-8(2,3)11-7/h4,6-7,9H,1,5H2,2-3H3 (InChI with fixed H layer), OC(C=C)C1OC(OC1)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89882
title: NMR data for InChI=1S/C10H18O3/c1-4-5-8(11)6-9-7-12-10(2,3)13-9/h4,8-9,11H,1,5-7H2,2-3H3 (INChI), VCDSOACZESZAJR-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O3/c1-4-5-8(11)6-9-7-12-10(2,3)13-9/h4,8-9,11H,1,5-7H2,2-3H3 (InChI with fixed H layer), OC(CC=C)CC1OC(OC1)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89883
title: NMR data for InChI=1S/C9H16O3/c1-7(4-5-10)8-6-11-9(2,3)12-8/h4,8,10H,5-6H2,1-3H3/b7-4+ (INChI), LUTKYPWYXMQGBV-QPJJXVBHSA-N (InChI Key), InChI=1/C9H16O3/c1-7(4-5-10)8-6-11-9(2,3)12-8/h4,8,10H,5-6H2,1-3H3/b7-4+ (InChI with fixed H layer), OCC=C(C)C1OC(OC1)(C)C (SMILES), C([H])([H])([H])C(=C([H])C([H])([H])O[H])C1([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89884
title: NMR data for InChI=1S/C10H18O3/c1-7(5-11)8(2)9-6-12-10(3,4)13-9/h9,11H,5-6H2,1-4H3/b8-7+ (INChI), AUTQQINQGOXIIV-BQYQJAHWSA-N (InChI Key), InChI=1/C10H18O3/c1-7(5-11)8(2)9-6-12-10(3,4)13-9/h9,11H,5-6H2,1-4H3/b8-7+ (InChI with fixed H layer), OCC(=C(C)C1OC(OC1)(C)C)C (SMILES), C([H])([H])([H])C(=C(C([H])([H])[H])C1([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])O1)C([H])([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89885
title: NMR data for InChI=1S/C7H12O4/c1-7(2)10-4-6(11-7)5(9)3-8/h6,8H,3-4H2,1-2H3 (INChI), UDEWEEBHLHMAOR-UHFFFAOYSA-N (InChI Key), InChI=1/C7H12O4/c1-7(2)10-4-6(11-7)5(9)3-8/h6,8H,3-4H2,1-2H3 (InChI with fixed H layer), O=C(CO)C1OC(OC1)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89886
title: NMR data for 2,4,5-trichloro-2-prop-2-enylcyclopent-4-ene-1,3-dione
DOI: 10.18716/nmrshiftdb2/89887
title: NMR data for InChI=1S/C8H7Cl2IO2/c1-2-3-8(10)6(12)4(9)5(11)7(8)13/h2,7,13H,1,3H2 (INChI), HEULZBNRCVFLDH-UHFFFAOYSA-N (InChI Key), InChI=1/C8H7Cl2IO2/c1-2-3-8(10)6(12)4(9)5(11)7(8)13/h2,7,13H,1,3H2 (InChI with fixed H layer), O=C1C(Cl)=C(I)C(O)C1(Cl)CC=C (SMILES)
DOI: 10.18716/nmrshiftdb2/89888
title: NMR data for InChI=1S/C12H14Cl2INO4/c13-8-9(16-1-3-19-4-2-16)12(18)11(14,10(8)17)5-7(6-15)20-12/h7,18H,1-6H2 (INChI), PAZZBFBJSIYVBM-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14Cl2INO4/c13-8-9(16-1-3-19-4-2-16)12(18)11(14,10(8)17)5-7(6-15)20-12/h7,18H,1-6H2 (InChI with fixed H layer), O=C1C(Cl)=C(N2CCOCC2)C3(O)OC(CI)CC13Cl (SMILES)
DOI: 10.5281/zenodo.4265324
title: I-BiDaaS - CRF - SCADA Dataset

description: The dataset contains sensors data of welding process in the sub-assembly lines of the vehicle. Different types of sensors are installed on the production line and acquire different data information (e.g. acceleration, velocity, pressure, temperature and so on). All of the sensors record their perception of the surroundings, uploading and transfer this information to a server that manages the data. For example, accelerometers are used for measuring vibration and shock on machines and basically anything that moves. Therefore, the monitoring of vibrations is important to check the status of a machine and the analysis of the trend of vibrations over time allows to predict the onset of deterioration and to intervene in time before the failure for the Predictive maintenance. This dataset can be used to analyse sensor data and obtain thresholds for anomalous measurements. There are 147 sensors.
DOI: 10.18716/nmrshiftdb2/89889
title: NMR data for InChI=1S/C7H7Cl3O3/c1-12-7(13-2)5(9)3(8)4(11)6(7)10/h6H,1-2H3 (INChI), NURCZIKCCHNCGK-UHFFFAOYSA-N (InChI Key), InChI=1/C7H7Cl3O3/c1-12-7(13-2)5(9)3(8)4(11)6(7)10/h6H,1-2H3 (InChI with fixed H layer), O=C1C(Cl)=C(Cl)C(OC)(OC)C1Cl (SMILES)
DOI: 10.5281/zenodo.4265323
title: I-BiDaaS - CRF - SCADA Dataset

description: The dataset contains sensors data of welding process in the sub-assembly lines of the vehicle. Different types of sensors are installed on the production line and acquire different data information (e.g. acceleration, velocity, pressure, temperature and so on). All of the sensors record their perception of the surroundings, uploading and transfer this information to a server that manages the data. For example, accelerometers are used for measuring vibration and shock on machines and basically anything that moves. Therefore, the monitoring of vibrations is important to check the status of a machine and the analysis of the trend of vibrations over time allows to predict the onset of deterioration and to intervene in time before the failure for the Predictive maintenance. This dataset can be used to analyse sensor data and obtain thresholds for anomalous measurements. There are 147 sensors.
DOI: 10.18716/nmrshiftdb2/89890
title: NMR data for 3-acetyl-4-methylsulfanylpyrido[1,2-a]pyrimidin-2-one
DOI: 10.18716/nmrshiftdb2/89891
title: NMR data for InChI=1S/C10H8N2O2S/c1-6(13)8-9(14)11-7-4-2-3-5-12(7)10(8)15/h2-5,14H,1H3 (INChI), LPCIUQXTABPEFJ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H8N2O2S/c1-6(13)8-9(14)11-7-4-2-3-5-12(7)10(8)15/h2-5,14H,1H3 (InChI with fixed H layer), O=C(C1=C(O)N=C2C=CC=CN2C1=S)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89892
title: NMR data for InChI=1S/C12H15N/c1-2-6-12-10(4-1)7-8-11-5-3-9-13(11)12/h1-2,4,6,11H,3,5,7-9H2 (INChI), KUHKFJPHPOPHDT-UHFFFAOYSA-N (InChI Key), InChI=1/C12H15N/c1-2-6-12-10(4-1)7-8-11-5-3-9-13(11)12/h1-2,4,6,11H,3,5,7-9H2 (InChI with fixed H layer), c1ccc2c(c1)N3CCCC3CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89893
title: NMR data for InChI=1S/C11H13N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)11/h1-2,4,6,10H,3,5,7-8H2 (INChI), VQQAVYDAXAHZCO-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)11/h1-2,4,6,10H,3,5,7-8H2 (InChI with fixed H layer), c1ccc2c(c1)N3CCCC3C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89894
title: NMR data for 2,2,5,5-tetramethylhex-3-yne-1,6-diol
DOI: 10.18716/nmrshiftdb2/89895
title: NMR data for InChI=1S/C12H22O2/c1-9(13)11(3,4)7-8-12(5,6)10(2)14/h9-10,13-14H,1-6H3 (INChI), VVWHPGHVHGDNNE-UHFFFAOYSA-N (InChI Key), InChI=1/C12H22O2/c1-9(13)11(3,4)7-8-12(5,6)10(2)14/h9-10,13-14H,1-6H3 (InChI with fixed H layer), OC(C)C(C#CC(C)(C)C(O)C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89896
title: NMR data for InChI=1S/C22H26O2/c1-21(2,19(23)17-11-7-5-8-12-17)15-16-22(3,4)20(24)18-13-9-6-10-14-18/h5-14,19-20,23-24H,1-4H3 (INChI), SIWOAVNSZAYCHC-UHFFFAOYSA-N (InChI Key), InChI=1/C22H26O2/c1-21(2,19(23)17-11-7-5-8-12-17)15-16-22(3,4)20(24)18-13-9-6-10-14-18/h5-14,19-20,23-24H,1-4H3 (InChI with fixed H layer), OC(c1ccccc1)C(C#CC(C)(C)C(O)c2ccccc2)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89897
title: NMR data for 2,2,5,5-tetramethyl-1,1,6,6-tetraphenylhex-3-yne-1,6-diol
DOI: 10.18716/nmrshiftdb2/89898
title: NMR data for InChI=1S/C5H3Br2ClO3/c6-3(7)1-2(8)5(10)11-4(1)9/h3-4,9H (INChI), QQUDLQFPDURWTO-UHFFFAOYSA-N (InChI Key), InChI=1/C5H3Br2ClO3/c6-3(7)1-2(8)5(10)11-4(1)9/h3-4,9H (InChI with fixed H layer), O=C1OC(O)C(=C1Cl)C(Br)Br (SMILES)
DOI: 10.18716/nmrshiftdb2/89899
title: NMR data for 3-(pentafluoro-$l^{6}-sulfanyl)aniline
DOI: 10.18716/nmrshiftdb2/89900
title: NMR data for pentafluoro-(4-nitrophenyl)-$l^{6}-sulfane
DOI: 10.18716/nmrshiftdb2/89901
title: NMR data for 4-iodo-2-methylphenol
DOI: 10.18716/nmrshiftdb2/89902
title: NMR data for 4-iodo-1,2-dimethylbenzene
DOI: 10.18716/nmrshiftdb2/89903
title: NMR data for 1-iodo-2,4-dimethylbenzene
DOI: 10.18716/nmrshiftdb2/89906
title: NMR data for 2-tert-butyl-5-methylphenol
DOI: 10.18716/nmrshiftdb2/89904
title: NMR data for 4-methyl-2-prop-2-enylphenol
DOI: 10.18716/nmrshiftdb2/89907
title: NMR data for 2-chloro-3-(difluoromethoxy)prop-1-ene
DOI: 10.18716/nmrshiftdb2/89905
title: NMR data for 2-fluoro-4-iodo-1-methylbenzene
DOI: 10.18716/nmrshiftdb2/89908
title: NMR data for 2-cyclohexylidene-3,3-dimethyloxetane
DOI: 10.18716/nmrshiftdb2/89909
title: NMR data for dispiro[5.1.5^{8}.1^{6}]tetradecan-14-one
DOI: 10.18716/nmrshiftdb2/89910
title: NMR data for dispiro[5.1.5^{8}.1^{6}]tetradecane-7,14-dione
DOI: 10.18716/nmrshiftdb2/89911
title: NMR data for InChI=1S/C7H14S/c1-6-4-3-5-7(2)8-6/h6-7H,3-5H2,1-2H3 (INChI), IHAMTZXWAMHHET-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14S/c1-6-4-3-5-7(2)8-6/h6-7H,3-5H2,1-2H3 (InChI with fixed H layer), S1C(C)CCCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/89912
title: NMR data for InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3 (INChI), JOMNTHCQHJPVAZ-UHFFFAOYSA-N (InChI Key), InChI=1/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3 (InChI with fixed H layer), N1CCNC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89914
title: NMR data for InChI=1S/C7H14S/c1-6-3-4-7(2)8-5-6/h6-7H,3-5H2,1-2H3 (INChI), FCFFROVETURYHE-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14S/c1-6-3-4-7(2)8-5-6/h6-7H,3-5H2,1-2H3 (InChI with fixed H layer), S1CC(C)CCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/89913
title: NMR data for InChI=1S/C7H14S/c1-6-3-4-8-7(2)5-6/h6-7H,3-5H2,1-2H3 (INChI), ZUJJNQJNBRWNQH-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14S/c1-6-3-4-8-7(2)5-6/h6-7H,3-5H2,1-2H3 (InChI with fixed H layer), S1CCC(C)CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/89915
title: NMR data for InChI=1S/C7H8O3S/c1-4(8)6-5(7(9)10)2-3-11-6/h2-4,8H,1H3,(H,9,10) (INChI), USOICVDDDAHNEV-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8O3S/c1-4(8)6-5(7(9)10)2-3-11-6/h2-4,8H,1H3,(H,9,10)/f/h9H (InChI with fixed H layer), O=C(O)c1ccsc1C(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89916
title: NMR data for ethyl 2-amino-4-phenylthiophene-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89917
title: NMR data for ethyl 2-(ethoxycarbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89918
title: NMR data for thiophene-3,4-dicarboxylic acid
DOI: 10.18716/nmrshiftdb2/89919
title: NMR data for ethyl 5-(2-acetyloxyethyl)-2-bromo-4-methylthiophene-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89920
title: NMR data for 2-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
DOI: 10.18716/nmrshiftdb2/89921
title: NMR data for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
DOI: 10.18716/nmrshiftdb2/89922
title: NMR data for methyl 4-[(4-methylphenyl)sulfonylmethyl]thiophene-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89923
title: NMR data for methyl 2-amino-4-cyclohexylthiophene-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89924
title: NMR data for methyl 2-amino-4-propan-2-ylthiophene-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89925
title: NMR data for InChI=1S/C12H13NO/c14-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)12/h1-4,11H,5-8H2 (INChI), WSFXGGZUXWEZTJ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H13NO/c14-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)12/h1-4,11H,5-8H2 (InChI with fixed H layer), O=C1N2Cc3ccccc3CC2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89926
title: NMR data for InChI=1S/C11H12N2O/c14-11-6-5-10-8-3-1-2-4-9(8)12-7-13(10)11/h1-4,10,12H,5-7H2 (INChI), AGYFLZSVTXVMIZ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12N2O/c14-11-6-5-10-8-3-1-2-4-9(8)12-7-13(10)11/h1-4,10,12H,5-7H2 (InChI with fixed H layer), O=C1N2CNc3ccccc3C2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89927
title: NMR data for InChI=1S/C11H11NO/c1-2-4-10-9(3-1)5-6-12-7-8-13-11(10)12/h1-6,11H,7-8H2 (INChI), FYJJYQXPFZFYSB-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11NO/c1-2-4-10-9(3-1)5-6-12-7-8-13-11(10)12/h1-6,11H,7-8H2 (InChI with fixed H layer), O1CCN2C=Cc3ccccc3C12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89928
title: NMR data for InChI=1S/C11H11NOS/c13-10-7-14-11-9-4-2-1-3-8(9)5-6-12(10)11/h1-4,11H,5-7H2 (INChI), BKZLDENNHHHHAR-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11NOS/c13-10-7-14-11-9-4-2-1-3-8(9)5-6-12(10)11/h1-4,11H,5-7H2 (InChI with fixed H layer), O=C1N2CCc3ccccc3C2SC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89929
title: NMR data for 1,2,5,6,7,8-hexahydrocyclopenta[b]naphthalen-3-one
DOI: 10.18716/nmrshiftdb2/89930
title: NMR data for 1-(2-bromoethoxy)naphthalene
DOI: 10.18716/nmrshiftdb2/89931
title: NMR data for 3-methyl-5,6,7,8-tetrahydro-[1,2]oxazolo[4,5-b]quinoline
DOI: 10.18716/nmrshiftdb2/89932
title: NMR data for 2-cyclopentyl-5-phenyl-4-thiophen-2-yl-1,3-thiazole
DOI: 10.18716/nmrshiftdb2/89933
title: NMR data for (5-phenyl-4-thiophen-2-yl-1,3-thiazol-2-yl)hydrazine