cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pljoxmuhaaqzqy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H17NOS/c1-8(2,3)12(10,11)9-4-7(5-9)6-9/h7,10H,4-6H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 60.9, 54.6, 52.8 (3C), 27.3, 24.6 (3C).
DOI: 10.14272/pljoxmuhaaqzqy-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H17NOS/c1-8(2,3)12(10,11)9-4-7(5-9)6-9/h7,10H,4-6H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3499, 3486, 3472, 3461, 3451, 3434, 3418, 3405, 3390, 3349, 3327, 3292, 3281, 3245, 3092, 2975, 2919, 2884, 1642, 1476, 1458, 1392, 1387, 1366, 1198, 1142, 1112, 1095, 1079, 1020, 977, 874, 833, 778, 642, 612, 585, 560, 538, 484, 429, 421, 414, 392 cm–1.
DOI: 10.14272/uazvvkaialhhii-uhfffaoysa-n.1
title: S-(n-butyl)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C9H17NOS/c1-2-3-4-12(10,11)9-5-8(6-9)7-9/h8,10H,2-7H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C9H17NOS/c1-2-3-4-12(10,11)9-5-8(6-9)7-9/h8,10H,2-7H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/uazvvkaialhhii-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H17NOS/c1-2-3-4-12(10,11)9-5-8(6-9)7-9/h8,10H,2-7H2,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 20 °C): 188 (1) [M+H]+, 187 (9) [M]+, 89 (6) [M–C5H7–NH–O]+, 67 (100) [C5H7]+, 57 (14) [C4H9]+; HRMS (EI, 20 °C): calc for C9H17NO32S [M]+: 187.1031; found 187.1030.
DOI: 10.14272/uazvvkaialhhii-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H17NOS/c1-2-3-4-12(10,11)9-5-8(6-9)7-9/h8,10H,2-7H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3261, 2961, 2919, 2875, 1735, 1452, 1408, 1379, 1207, 1139, 1096, 978, 875, 779, 597, 527, 493 cm–1.
DOI: 10.14272/vruybciaejxorz-uhfffaoysa-n.1
title: 1-((4-nitrophenyl)sulfonyl)bicyclo[1.1.1]pentane
title: InChI=1S/C11H11NO4S/c13-12(14)9-1-3-10(4-2-9)17(15,16)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: This dataset contains experimental data from a sample (InChI=1S/C11H11NO4S/c13-12(14)9-1-3-10(4-2-9)17(15,16)11-5-8(6-11)7-11/h1-4,8H,5-7H2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) mass spectrometry (MS) X-ray diffraction (XRD)
DOI: 10.14272/gmfhwpbzpsakpq-uhfffaoysa-n.1
title: 1-((4-methoxyphenyl)sulfonyl)bicyclo[1.1.1]pentane
title: InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/gmfhwpbzpsakpq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 238 (12) [M]+, 172 (36) [M–C5H7+H]+, 155 (100) [M–C5H7–O]+, 67 (55) [C5H7]+.
DOI: 10.14272/gmfhwpbzpsakpq-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for mass spectrometry (MS) HRMS (EI, 70 eV): calcd for C12H14O332S [M]+: 238.0664, found 238.0664.
DOI: 10.14272/gmfhwpbzpsakpq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.80–7.75 (m, 2H, Ar-H), 7.04–6.99 (m, 2H, Ar-H), 3.89 (s, 3H, OCH3), 2.71 (s, 1H, CH), 2.06 (s, 6H, 3xCH2).
DOI: 10.14272/gmfhwpbzpsakpq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 163.8 (Cquat, CArOCH3), 130.9 (+, 2xCHAr), 128.5 (Cquat, CArS), 114.5 (+, 2xCHAr), 55.8 (+, OCH3), 55.4 (Cquat, CCH2), 50.5 (–, 3xCH2), 26.8 (+, CH).
DOI: 10.14272/gmfhwpbzpsakpq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2997, 2946, 2917, 2881, 2843, 1591, 1578, 1497, 1462, 1442, 1414, 1315, 1289, 1261, 1205, 1188, 1169, 1128, 1116, 1078, 1027, 936, 898, 875, 841, 823, 802, 776, 720, 669, 625, 596, 555, 533, 482 cm–1.
DOI: 10.14272/igemwxapjbwllg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H12OS/c12-13(10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9H,6-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.53–7.46 (m, 5H), 2.81 (s, 1H), 1.88 (s, 6H).
DOI: 10.14272/uazvvkaialhhii-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H17NOS/c1-2-3-4-12(10,11)9-5-8(6-9)7-9/h8,10H,2-7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 3.00–2.91 (m, 2H), 2.78 (s, 1H), 2.21 (s, 6H), 1.89–1.75 (m, 2H), 1.45 (h, J = 7.4 Hz, 2H), 0.95 (t, J = 7.3 Hz, 3H). Missing signal (1H, NH) due to peak broadening.
DOI: 10.14272/uazvvkaialhhii-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H17NOS/c1-2-3-4-12(10,11)9-5-8(6-9)7-9/h8,10H,2-7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 55.9, 51.2, 50.8 (3C), 25.8, 23.9, 22.0, 13.8
DOI: 10.14272/xpzlsbjqmzmcmc-uhfffaoysa-n.1
title: S-(4-methylphenyl)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C12H15NOS/c1-9-2-4-11(5-3-9)15(13,14)12-6-10(7-12)8-12/h2-5,10,13H,6-8H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C12H15NOS/c1-9-2-4-11(5-3-9)15(13,14)12-6-10(7-12)8-12/h2-5,10,13H,6-8H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/xpzlsbjqmzmcmc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H15NOS/c1-9-2-4-11(5-3-9)15(13,14)12-6-10(7-12)8-12/h2-5,10,13H,6-8H2,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 50 °C): 221 (3) [M]+, 155 (22) [M–C5H7+H]+, 139 (100) [M–C5H7–NH]+, 91 (53) [C7H7]+, 67 (61) [C5H7]+; HRMS (EI, 50 °C): calc for C12H15NO32S [M+H]+: 221.0874; found 221.0873.
DOI: 10.14272/xpzlsbjqmzmcmc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H15NOS/c1-9-2-4-11(5-3-9)15(13,14)12-6-10(7-12)8-12/h2-5,10,13H,6-8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.80 (d, J = 8.2 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 2.71 (s, 1H), 2.44 (s, 3H), 2.11–1.98 (m, 6H). Missing signal (1H, NH) due to peak broadening.
DOI: 10.14272/xpzlsbjqmzmcmc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H15NOS/c1-9-2-4-11(5-3-9)15(13,14)12-6-10(7-12)8-12/h2-5,10,13H,6-8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 144.0, 136.2, 129.8 (2C), 129.2 (2C), 56.3, 50.3 (3C), 25.7, 21.7
DOI: 10.5281/zenodo.3540900
title: OSCAR: Occluded Stereo dataset for Convolutional Architectures with Recurrence

description: <strong>OSCAR</strong>, the Occluded Stereo dataset for Convolutional Architectures with Recurrence. Version: 1.0<br> (dataset as presented in our ESANN 2020 conference publication "Recurrent Feedback Improves Recognition of Partially Occluded Objects") If you make use of the dataset, please cite as follows: <strong>Ernst M.R., Triesch J., Burwick T. (2020). Recurrent Feedback Improves Recognition of Partially Occluded Objects. In Proceedings of the 28th European Symposium on Artificial Neural Networks, Computational Intelligence and Machine Learning (ESANN)</strong> Contents readme.md - detailed description and sample pictures img.zip - folder that contains images for the readme file licence.md - licence agreement for using the datasets os-mnist.zip - compressed archive of the occluded stereo multi-MNIST dataset (~1,7GB) os-ycb.zip - compressed archive of the occluded stereo ycb-object dataset (~1.1GB)
DOI: 10.14272/lfqxfmhdvumdrf-uhfffaoysa-n.1
title: S-(methyl propionat)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C9H15NO3S/c1-13-8(11)2-3-14(10,12)9-4-7(5-9)6-9/h7,10H,2-6H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C9H15NO3S/c1-13-8(11)2-3-14(10,12)9-4-7(5-9)6-9/h7,10H,2-6H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/lfqxfmhdvumdrf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H15NO3S/c1-13-8(11)2-3-14(10,12)9-4-7(5-9)6-9/h7,10H,2-6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 3.72 (s, 3H), 3.32–3.25 (m, 2H), 2.90–2.84 (m, 2H), 2.79 (s, 1H), 2.26–2.19 (m, 6H). Missing signal (1H, NH) due to peak broadening.
DOI: 10.14272/xjycxwytzqrpfo-uhfffaoysa-n.1
title: 1-(bicyclo[1.1.1]pentan-1-ylsulfonyl)isoquinoline
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2

description: This dataset contains experimental data from a sample (InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) mass spectrometry (MS)
DOI: 10.14272/xjycxwytzqrpfo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 70 °C): 259 (3) [M]+, 194 (86) [M–C5H7+2H]+, 129 (100) [M–C5H7SO2+H]+, 128 (62) [M–C5H7SO2]+, 67 (11) [C5H7]+.
DOI: 10.14272/xjycxwytzqrpfo-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2

description: dataset for mass spectrometry (MS) HRMS (EI, 70 °C): calc for C14H13O2N32S [M]+: 259.0667; found 259.0666.
DOI: 10.14272/xjycxwytzqrpfo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, ppm) δ = 8.99 (dq, J = 8.5 Hz, J = 1.0 Hz, 1H, Ar-H), 8.57 (d, J = 5.5 Hz, 1H, Ar-H), 7.93–7.89 (m, 1H, Ar-H), 7.85 (dd, J = 5.5 Hz, J = 0.9 Hz, 1H, Ar-H), 7.77 (ddd, J = 8.2 Hz, J = 6.9 Hz, J = 1.3 Hz, 1H, Ar-H), 7.71 (ddd, J = 8.4 Hz, J = 6.9 Hz, J = 1.5 Hz, 1H, Ar-H), 2.74 (s, 1H, CH), 2.29 (s, 6H, 3x CH2).
DOI: 10.14272/xjycxwytzqrpfo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, ppm) δ = 155.3 (Cquat, CArS), 140.8 (+, CHAr), 137.6 (Cquat, 2x CAr), 131.3 (+, CHAr), 129.3 (+, CHAr), 127.6 (+, CHAr), 125.4 (+, CHAr), 125.4 (+, CHAr), 55.4 (Cquat, CCH2), 51.8 (–, 3x CH2), 27.6 (+, CH).
DOI: 10.14272/xjycxwytzqrpfo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-12-4-2-1-3-11(12)5-6-15-13/h1-6,10H,7-9H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3009, 2966, 2918, 1622, 1584, 1557, 1496, 1453, 1373, 1292, 1204, 1160, 1108, 1095, 1020, 993, 949, 874, 840, 827, 786, 773, 748, 683, 656, 613, 569, 518, 462, 435, 408 cm–1.
DOI: 10.14272/xpzlsbjqmzmcmc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H15NOS/c1-9-2-4-11(5-3-9)15(13,14)12-6-10(7-12)8-12/h2-5,10,13H,6-8H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3258, 2974, 2918, 2883, 2840, 2050, 1593, 1577, 1494, 1460, 1411, 1309, 1257, 1219, 1104, 1020, 983, 877, 835, 800, 656, 628, 580, 550, 523 cm–1.
DOI: 10.14272/yjaawliqqmuolc-uhfffaoysa-n.1
title: S-(4-chlorophenyl)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C11H12ClNOS/c12-9-1-3-10(4-2-9)15(13,14)11-5-8(6-11)7-11/h1-4,8,13H,5-7H2

description: This dataset contains experimental data from a sample (InChI=1S/C11H12ClNOS/c12-9-1-3-10(4-2-9)15(13,14)11-5-8(6-11)7-11/h1-4,8,13H,5-7H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/yjaawliqqmuolc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H12ClNOS/c12-9-1-3-10(4-2-9)15(13,14)11-5-8(6-11)7-11/h1-4,8,13H,5-7H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 70 °C): 241 (1) [M]+, 159 (51) [M–C5H7–NH]+, 130 (5) [M–C6H4Cl]+, 114 (10) [M–C6H4Cl–O]+, 111 (17) [C6H4Cl]+, 67 (100) [C5H7]+; HRMS (EI, 70 °C): calcd for C11H1235ClNO32S [M]+: 241.0328; found 241.0329.
DOI: 10.14272/yjaawliqqmuolc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H12ClNOS/c12-9-1-3-10(4-2-9)15(13,14)11-5-8(6-11)7-11/h1-4,8,13H,5-7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.90–7.81 (m, 2H), 7.55–7.45 (m, 2H), 2.74 (s, 1H), 2.11–2.00 (m, 6H). Missing signal (1H, NH) due to peak broadening.
DOI: 10.14272/yjaawliqqmuolc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H12ClNOS/c12-9-1-3-10(4-2-9)15(13,14)11-5-8(6-11)7-11/h1-4,8,13H,5-7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 139.9, 138.0, 130.6 (2C), 129.4 (2C), 56.2, 50.4 (3C), 25.8.
DOI: 10.14272/yjaawliqqmuolc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H12ClNOS/c12-9-1-3-10(4-2-9)15(13,14)11-5-8(6-11)7-11/h1-4,8,13H,5-7H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3263, 2994, 2918, 2884, 1579, 1474, 1391, 1227, 1206, 1087, 988, 878, 827, 748, 607, 559, 465 cm–1.
DOI: 10.5519/qd.oinj5adi
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (17 records)
DOI: 10.5523/bris.11ruhu8y19oxe2ihn9qb11igk3
title: Mooney 2020 WellcomeOpenRes

description: Data and files from sucrose analgesia study. This work is funded by The Wellcome trust.
DOI: 10.14272/aicnjbzhcmedfx-uhfffaoysa-n.1
title: S-(Benzyl)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

description: This dataset contains experimental data from a sample (InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) X-ray diffraction (XRD)
DOI: 10.14272/aicnjbzhcmedfx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 221 (2) [M]+, 143 (10) [M–C6H5–H]+, 130 (3) [M–C7H7]+, 91 (100) [C7H7]+, 67 (60) [C5H7]+; HRMS (EI, 80 °C): calcd for C12H15NO32S [M]+: 221.0874; found 221.0873.
DOI: 10.14272/aicnjbzhcmedfx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.3 (2C), 129.0, 128.9 (2C), 127.5, 58.8, 55.4, 51.0 (3C), 26.
DOI: 10.14272/aicnjbzhcmedfx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3314, 2964, 2877, 1602, 1493, 1455, 1211, 1137, 1078, 1029, 956, 876, 765, 698, 618, 546, 518, 494 cm–1.
DOI: 10.14272/lfqxfmhdvumdrf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H15NO3S/c1-13-8(11)2-3-14(10,12)9-4-7(5-9)6-9/h7,10H,2-6H2,1H3

description: dataset for mass spectrometry (MS) ESI (m/z, 4 kV): 239 (1) [M+Na]+, 218 (100) [M+H]+; HRMS (4 kV, ESI): calcd for C9H15NO332S [M+H]+: 218.0845; found 218.0835.
DOI: 10.14272/lfqxfmhdvumdrf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H15NO3S/c1-13-8(11)2-3-14(10,12)9-4-7(5-9)6-9/h7,10H,2-6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 171.4, 55.9, 52.5, 50.7 (3C), 46.6, 27.0, 25.8.
DOI: 10.14272/lfqxfmhdvumdrf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H15NO3S/c1-13-8(11)2-3-14(10,12)9-4-7(5-9)6-9/h7,10H,2-6H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3273, 2975, 2920, 2885, 1735, 1438, 1363, 1208, 1141, 1011, 876, 780, 696, 677, 546, 494 cm–1.
DOI: 10.14272/rvnsqrxmmhsaaa-uhfffaoysa-n.1
title: 2-(bicyclo[1.1.1]pentan-1-ylsulfonyl)quinoline
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2

description: This dataset contains experimental data from a sample (InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) mass spectrometry (MS)
DOI: 10.14272/rvnsqrxmmhsaaa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 100 °C): 259 (0.6) [M]+, 258 (2) [M–H]+,194 (73) [M–C5H7+2H]+, 129 (100) [M–C5H7SO2+H]+, 128 (73) [M–C5H7SO2]+, 67 (18) [C5H7]+.
DOI: 10.14272/rvnsqrxmmhsaaa-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2

description: dataset for mass spectrometry (MS) HRMS (EI, 100 °C): calc for C14H13O2N32S [M]+: 259.0667; found 259.0666.
DOI: 10.14272/rvnsqrxmmhsaaa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, ppm) δ = 8.42 (dd, J = 8.5 Hz, J = 0.9 Hz, 1H, Ar-H), 8.28 (dt, J = 8.6 Hz, J = 1.0 Hz, 1H, Ar-H), 8.09 (d, J = 8.5 Hz, 1H, Ar-H), 7.94 (dd, J = 8.2 Hz, J = 1.4 Hz, 1H, Ar-H), 7.85 (ddd, J = 8.5 Hz, J = 6.9 Hz, J = 1.5 Hz, 1H, Ar-H), 7.72 (ddd, J = 8.1 Hz, J = 6.8 Hz, J = 1.2 Hz, 1H, Ar-H), 2.75 (s, 1H, CH), 2.27 (s, 6H, 3x CH2).
DOI: 10.14272/rvnsqrxmmhsaaa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, ppm) δ = 156.0 (Cquat, CArS), 147.5 (Cquat, CAr), 138.7 (+, CHAr), 131.2 (+, CHAr), 130.6 (+, CHAr), 129.4 (+, CHAr), 129.2 (Cquat, CAr), 128.0 (+, CHAr), 118.6 (+, CHAr), 54.5 (Cquat, CCH2), 51.6 (–, 3x CH2), 27.7 (+, CH).
DOI: 10.14272/rvnsqrxmmhsaaa-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H13NO2S/c16-18(17,14-7-10(8-14)9-14)13-6-5-11-3-1-2-4-12(11)15-13/h1-6,10H,7-9H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3109, 2997, 2972, 2919, 2884, 1578, 1497, 1299, 1289, 1204, 1166, 1113, 1088, 878, 832, 766, 674, 649, 612, 588, 547, 520, 476, 445, 399, 388 cm–1.
DOI: 10.17632/rbbtnwgr28.2
title: Data for: Searching for relief: Drosophila melanogaster navigation in a virtual bitter maze

description: Dataframes (RDA) and scripts for data analysis (R) of the MS entitled "Searching for relief: Drosophila melanogaster navigation in a virtual bitter maze". Comments on R scripts will provide a step-by-step guide to data analysis. "BitterPlaceLearning_Script.m" is the script used to live-track single flies and deliver optogenetic stimulation according to the fly position in the arena
DOI: 10.14272/aicnjbzhcmedfx-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

description: dataset for X-ray diffraction (XRD) colorless crystals, C12H15NOS, Mr = 221.31, crystal size 0.16 × 0.12 × 0.03 mm, orthorhombic, space group Pbcn (No. 60), a = 22.1804(5) Å, b = 11.3989(3) Å, c = 8.9685(2) Å, V = 2267.53(9) Å3, Z = 8, ρ = 1.297 Mg/m-3, µ(Cu-Kα) = 2.31 mm-1, F(000) = 944, 2qmax = 144.2°, 17304 reflections, of which 2231 were independent (Rint = 0.031), 142 parameters, 32 restraints, R1 = 0.037 (for 2072 I &gt; 2σ(I)), wR2 = 0.097 (all data), S = 1.07, largest diff. peak / hole = 0.45 / -0.33 e Å-3.
DOI: 10.14272/aicnjbzhcmedfx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H15NOS/c13-15(14,12-6-11(7-12)8-12)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.51–7.30 (m, 5H), 4.32 (d, J = 12.7 Hz, 1H), 4.11 (d, J = 12.7 Hz, 1H), 2.77 (s, 1H), 2.51 (bs, 1H), 2.23 (d, J = 9.2 Hz, 3H), 2.22 (d, J = 9.2 Hz, 3H).
DOI: 10.14272/khfmoufauhohjo-uhfffaoysa-m.1
title: Sodium bicyclo[1.1.1]pentylsulfinate
title: InChI=1S/C5H8O2S.Na/c6-8(7)5-1-4(2-5)3-5;/h4H,1-3H2,(H,6,7);/q;+1/p-1

description: This dataset contains experimental data from a sample (InChI=1S/C5H8O2S.Na/c6-8(7)5-1-4(2-5)3-5;/h4H,1-3H2,(H,6,7);/q;+1/p-1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) mass spectrometry (MS)