cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yhzswqasjclpoe-uhfffaoysa-n.1
title: C13H24O2S2
title: InChI=1S/C13H24O2S2/c1-4-7-13(15)17-9-6-8-16-11(3)10-12(14)5-2/h11H,4-10H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H24O2S2/c1-4-7-13(15)17-9-6-8-16-11(3)10-12(14)5-2/h11H,4-10H2,1-3H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/aegxshhzdjkhln-uhfffaoysa-n.1
title: 3-(azidomethyl)-1H-quinoxalin-2-one
title: InChI=1S/C9H7N5O/c10-14-11-5-8-9(15)13-7-4-2-1-3-6(7)12-8/h1-4H,5H2,(H,13,15)

description: This dataset contains experimental data from a sample (3-(azidomethyl)-1H-quinoxalin-2-one, InChI=1S/C9H7N5O/c10-14-11-5-8-9(15)13-7-4-2-1-3-6(7)12-8/h1-4H,5H2,(H,13,15)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/aegxshhzdjkhln-uhfffaoysa-n/ir
title: IR (3-(azidomethyl)-1H-quinoxalin-2-one, InChI=1S/C9H7N5O/c10-14-11-5-8-9(15)13-7-4-2-1-3-6(7)12-8/h1-4H,5H2,(H,13,15))

description: dataset for IR
      
      IR (ATR, ṽ) = 3310, 3159, 3101, 3038, 3002, 2961, 2944, 2888, 2837, 2775, 2764, 2710, 2350, 2225, 2198, 2170, 2122, 2098, 1970, 1939, 1868, 1844, 1829, 1793, 1773, 1749, 1735, 1717, 1659, 1609, 1577, 1558, 1541, 1521, 1503, 1485, 1475, 1458, 1429, 1398, 1366, 1349, 1330, 1300, 1279, 1266, 1230, 1214, 1170, 1154, 1122, 1069, 1027, 986, 956, 928, 897, 839, 803, 759, 721, 701, 649, 601, 578, 552, 517, 480, 467, 425, 398 cm–1.
DOI: 10.14272/denarijvsxwqsi-uhfffaoysa-n.1
title: 3-[1,3-dithiolan-2-ylidene-(3-oxocyclopentyl)methyl]cyclopentan-1-one
title: InChI=1S/C14H18O2S2/c15-11-3-1-9(7-11)13(14-17-5-6-18-14)10-2-4-12(16)8-10/h9-10H,1-8H2

description: This dataset contains experimental data from a sample (3-[1,3-dithiolan-2-ylidene-(3-oxocyclopentyl)methyl]cyclopentan-1-one, InChI=1S/C14H18O2S2/c15-11-3-1-9(7-11)13(14-17-5-6-18-14)10-2-4-12(16)8-10/h9-10H,1-8H2).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/denarijvsxwqsi-uhfffaoysa-n/ir.1
title: IR (3-[1,3-dithiolan-2-ylidene-(3-oxocyclopentyl)methyl]cyclopentan-1-one, InChI=1S/C14H18O2S2/c15-11-3-1-9(7-11)13(14-17-5-6-18-14)10-2-4-12(16)8-10/h9-10H,1-8H2)

description: dataset for IR
      
      IR (ATR, ṽ) = 2959, 2942, 2922, 2893, 2351, 2125, 2064, 2050, 2016, 1999, 1866, 1847, 1829, 1793, 1772, 1731, 1686, 1672, 1663, 1653, 1647, 1636, 1585, 1558, 1541, 1520, 1507, 1489, 1473, 1456, 1418, 1398, 1340, 1281, 1271, 1237, 1203, 1153, 1137, 1122, 1007, 980, 948, 925, 891, 850, 840, 810, 730, 684, 663, 646, 629, 568, 504, 482, 472, 446, 429, 418, 384 cm–1.
DOI: 10.14272/jsptyfyxvhytlp-zjuuuordsa-n.1
title: methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
title: InChI=1S/C12H25NO3Si/c1-12(2,3)17(5,6)16-9-7-10(13-8-9)11(14)15-4/h9-10,13H,7-8H2,1-6H3/t9-,10+/m1/s1

description: This dataset contains experimental data from a sample (methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate, InChI=1S/C12H25NO3Si/c1-12(2,3)17(5,6)16-9-7-10(13-8-9)11(14)15-4/h9-10,13H,7-8H2,1-6H3/t9-,10+/m1/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/jsptyfyxvhytlp-zjuuuordsa-n/ir
title: IR (methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate, InChI=1S/C12H25NO3Si/c1-12(2,3)17(5,6)16-9-7-10(13-8-9)11(14)15-4/h9-10,13H,7-8H2,1-6H3/t9-,10+/m1/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 2951, 2929, 2885, 2856, 2363, 2342, 1744, 1657, 1472, 1462, 1422, 1381, 1360, 1307, 1283, 1251, 1213, 1183, 1171, 1136, 1096, 1081, 1035, 1010, 967, 938, 919, 897, 836, 803, 771, 705, 690, 673, 656, 640, 599, 572, 500, 455, 435, 394 cm–1.
DOI: 10.14272/kdrghquxyjmolq-uhfffaoysa-n.1
title: C16H12F3N3O
title: InChI=1S/C16H12F3N3O/c17-16(18,19)12-8-4-7-11-14(12)21-22-15(11)20-13(23)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,20,21,22,23)

description: This dataset contains experimental data from a sample (InChI=1S/C16H12F3N3O/c17-16(18,19)12-8-4-7-11-14(12)21-22-15(11)20-13(23)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,20,21,22,23)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ooecjnicvmrhhh-uhfffaoysa-n.1
title: 5-(1,3-dithiolan-2-ylidene)-5-phenylpentan-2-ol
title: InChI=1S/C14H18OS2/c1-11(15)7-8-13(14-16-9-10-17-14)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3

description: This dataset contains experimental data from a sample (5-(1,3-dithiolan-2-ylidene)-5-phenylpentan-2-ol, InChI=1S/C14H18OS2/c1-11(15)7-8-13(14-16-9-10-17-14)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ooecjnicvmrhhh-uhfffaoysa-n/ir.1
title: IR (5-(1,3-dithiolan-2-ylidene)-5-phenylpentan-2-ol, InChI=1S/C14H18OS2/c1-11(15)7-8-13(14-16-9-10-17-14)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3547, 3359, 3075, 3048, 3027, 3016, 2962, 2922, 2854, 2669, 2349, 2098, 2019, 1943, 1868, 1771, 1748, 1734, 1717, 1697, 1683, 1670, 1652, 1646, 1635, 1595, 1578, 1568, 1558, 1541, 1523, 1507, 1490, 1473, 1456, 1439, 1419, 1397, 1373, 1339, 1312, 1278, 1244, 1218, 1188, 1147, 1125, 1081, 1055, 1026, 1006, 976, 960, 931, 919, 904, 849, 764, 700, 646, 618, 608, 562, 531, 493, 472, 446, 433, 418, 398, 385 cm–1.
DOI: 10.14272/sotakcfotfcvss-uhfffaoysa-n.1
title: 3-(bromomethyl)-1H-quinoxalin-2-one
title: InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)

description: This dataset contains experimental data from a sample (3-(bromomethyl)-1H-quinoxalin-2-one, InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/sotakcfotfcvss-uhfffaoysa-n/ir
title: IR (3-(bromomethyl)-1H-quinoxalin-2-one, InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13))

description: dataset for IR
      
      IR (ATR, ṽ) = 3160, 3102, 3033, 3000, 2955, 2885, 2820, 2768, 2714, 2577, 2347, 2184, 2013, 1969, 1943, 1917, 1867, 1846, 1829, 1795, 1775, 1749, 1732, 1718, 1698, 1656, 1608, 1595, 1578, 1570, 1555, 1543, 1523, 1500, 1485, 1458, 1435, 1414, 1375, 1363, 1347, 1286, 1230, 1211, 1187, 1153, 1122, 1096, 1074, 1026, 987, 965, 929, 908, 870, 834, 802, 761, 720, 698, 598, 572, 487, 477, 467, 421 cm–1.
DOI: 10.14272/yhzswqasjclpoe-uhfffaoysa-n/ir
title: IR (, InChI=1S/C13H24O2S2/c1-4-7-13(15)17-9-6-8-16-11(3)10-12(14)5-2/h11H,4-10H2,1-3H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2965, 2932, 2874, 2350, 2064, 1919, 1868, 1843, 1713, 1686, 1655, 1636, 1558, 1541, 1521, 1510, 1490, 1456, 1411, 1374, 1360, 1298, 1258, 1218, 1204, 1112, 1050, 1003, 986, 887, 860, 827, 796, 759, 697, 620, 599, 527, 453, 432, 419, 397, 385 cm–1.
DOI: 10.14272/bpazjxcsoznxay-uhfffaoysa-n.1
title: (1-butylindol-3-yl)-phenylmethanone
title: InChI=1S/C19H19NO/c1-2-3-13-20-14-17(16-11-7-8-12-18(16)20)19(21)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3

description: This dataset contains experimental data from a sample ((1-butylindol-3-yl)-phenylmethanone, InChI=1S/C19H19NO/c1-2-3-13-20-14-17(16-11-7-8-12-18(16)20)19(21)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/bpazjxcsoznxay-uhfffaoysa-n/ir
title: IR ((1-butylindol-3-yl)-phenylmethanone, InChI=1S/C19H19NO/c1-2-3-13-20-14-17(16-11-7-8-12-18(16)20)19(21)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3116, 3072, 3048, 3020, 2965, 2951, 2931, 2907, 2871, 2863, 2360, 2342, 1691, 1615, 1596, 1572, 1516, 1482, 1462, 1445, 1395, 1380, 1341, 1313, 1303, 1282, 1264, 1235, 1207, 1176, 1156, 1135, 1123, 1098, 1077, 1057, 1043, 1021, 1011, 976, 945, 928, 873, 857, 847, 823, 793, 775, 751, 739, 718, 698, 671, 628, 601, 588, 545, 487, 445, 432, 411, 398, 384 cm–1.
DOI: 10.14272/dzctyfccogxula-uhfffaoysa-n.1
title: 3-bromochromen-2-one
title: InChI=1S/C9H5BrO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H

description: This dataset contains experimental data from a sample (3-bromochromen-2-one, InChI=1S/C9H5BrO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/faiamzajwvpyqp-uhfffaoysa-n.1
title: C27H37NO
title: InChI=1S/C27H37NO/c1-2-3-4-5-6-9-12-28-19-24(23-10-7-8-11-25(23)28)26(29)27-16-20-13-21(17-27)15-22(14-20)18-27/h7-8,10-11,19-22H,2-6,9,12-18H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C27H37NO/c1-2-3-4-5-6-9-12-28-19-24(23-10-7-8-11-25(23)28)26(29)27-16-20-13-21(17-27)15-22(14-20)18-27/h7-8,10-11,19-22H,2-6,9,12-18H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/faiamzajwvpyqp-uhfffaoysa-n/ir
title: IR (, InChI=1S/C27H37NO/c1-2-3-4-5-6-9-12-28-19-24(23-10-7-8-11-25(23)28)26(29)27-16-20-13-21(17-27)15-22(14-20)18-27/h7-8,10-11,19-22H,2-6,9,12-18H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3055, 2912, 2849, 2676, 2363, 2342, 1707, 1621, 1612, 1574, 1520, 1482, 1463, 1455, 1397, 1371, 1361, 1341, 1316, 1290, 1266, 1256, 1217, 1188, 1166, 1149, 1125, 1103, 1092, 1055, 1045, 1028, 1013, 997, 973, 941, 901, 853, 820, 799, 782, 769, 742, 718, 670, 645, 622, 588, 577, 538, 499, 484, 458, 431, 407 cm–1.
DOI: 10.14272/hapmdipomsakcb-uhfffaoysa-n.1
title: C18H26O2S2
title: InChI=1S/C18H26O2S2/c1-14(2)17(12-15(3)19)21-10-7-11-22-18(20)13-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H26O2S2/c1-14(2)17(12-15(3)19)21-10-7-11-22-18(20)13-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13H2,1-3H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/hapmdipomsakcb-uhfffaoysa-n/ir
title: IR (, InChI=1S/C18H26O2S2/c1-14(2)17(12-15(3)19)21-10-7-11-22-18(20)13-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13H2,1-3H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3087, 3063, 3030, 2958, 2924, 2870, 2351, 2244, 2167, 2142, 2081, 2064, 1871, 1846, 1827, 1772, 1748, 1714, 1684, 1655, 1636, 1625, 1616, 1602, 1585, 1577, 1570, 1558, 1541, 1521, 1507, 1496, 1455, 1418, 1383, 1363, 1329, 1296, 1255, 1218, 1180, 1157, 1075, 1016, 999, 935, 921, 868, 841, 807, 773, 765, 755, 703, 605, 591, 501, 470, 459, 443, 433, 418, 398, 380 cm–1.
DOI: 10.14272/hykaehnqlifffx-uhfffaoysa-n.1
title: C17H23NO
title: InChI=1S/C17H23NO/c1-5-6-11-18-12-14(16(19)17(2,3)4)13-9-7-8-10-15(13)18/h7-10,12H,5-6,11H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C17H23NO/c1-5-6-11-18-12-14(16(19)17(2,3)4)13-9-7-8-10-15(13)18/h7-10,12H,5-6,11H2,1-4H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/hykaehnqlifffx-uhfffaoysa-n/ir
title: IR (, InChI=1S/C17H23NO/c1-5-6-11-18-12-14(16(19)17(2,3)4)13-9-7-8-10-15(13)18/h7-10,12H,5-6,11H2,1-4H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3122, 3053, 2992, 2961, 2928, 2902, 2873, 2861, 2361, 2340, 1622, 1611, 1574, 1524, 1460, 1442, 1394, 1364, 1340, 1319, 1289, 1268, 1244, 1222, 1194, 1162, 1132, 1102, 1067, 1052, 1014, 972, 935, 898, 849, 809, 779, 748, 738, 642, 606, 585, 575, 448, 429, 405, 385 cm–1.
DOI: 10.14272/kdrghquxyjmolq-uhfffaoysa-n/ir
title: IR (, InChI=1S/C16H12F3N3O/c17-16(18,19)12-8-4-7-11-14(12)21-22-15(11)20-13(23)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,20,21,22,23))

description: dataset for IR
      
      IR (ATR, ṽ) = 3267, 3101, 3068, 3031, 2924, 2364, 2340, 1674, 1618, 1604, 1554, 1509, 1499, 1453, 1424, 1412, 1357, 1340, 1319, 1271, 1237, 1211, 1197, 1154, 1113, 1088, 1051, 1031, 1006, 973, 928, 918, 873, 846, 807, 796, 755, 728, 705, 688, 654, 639, 596, 577, 560, 544, 528, 496, 473, 407, 382 cm–1.
DOI: 10.14272/mpgodwjcslsuhd-ocozrvbesa-n.1
title: C21H27BrN4O
title: InChI=1S/C21H27BrN4O/c1-15(2)26(16(3)4)25-24-20-11-10-19(22)13-18(20)14-23-21(27)12-17-8-6-5-7-9-17/h5-11,13,15-16H,12,14H2,1-4H3,(H,23,27)/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C21H27BrN4O/c1-15(2)26(16(3)4)25-24-20-11-10-19(22)13-18(20)14-23-21(27)12-17-8-6-5-7-9-17/h5-11,13,15-16H,12,14H2,1-4H3,(H,23,27)/b25-24+).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/mpgodwjcslsuhd-ocozrvbesa-n/ir
title: IR (, InChI=1S/C21H27BrN4O/c1-15(2)26(16(3)4)25-24-20-11-10-19(22)13-18(20)14-23-21(27)12-17-8-6-5-7-9-17/h5-11,13,15-16H,12,14H2,1-4H3,(H,23,27)/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 3272, 3078, 3067, 3058, 3029, 2975, 2932, 2873, 2854, 2642, 2521, 2350, 2308, 2262, 2206, 2183, 2140, 2126, 2102, 2081, 2016, 1943, 1898, 1867, 1843, 1830, 1795, 1773, 1748, 1732, 1717, 1698, 1683, 1663, 1645, 1602, 1557, 1523, 1507, 1492, 1466, 1431, 1417, 1395, 1380, 1366, 1354, 1339, 1329, 1312, 1290, 1279, 1265, 1247, 1231, 1197, 1153, 1132, 1115, 1098, 1082, 1064, 1030, 1003, 866, 816, 751, 737, 724, 694, 555, 526, 514, 455 cm–1.
DOI: 10.14272/mqhldgljnbyoqq-uhfffaoysa-n.1
title: 6-(1,3-dithiolan-2-ylidene)-6-phenylhexan-3-one
title: InChI=1S/C15H18OS2/c1-2-13(16)8-9-14(15-17-10-11-18-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3

description: This dataset contains experimental data from a sample (6-(1,3-dithiolan-2-ylidene)-6-phenylhexan-3-one, InChI=1S/C15H18OS2/c1-2-13(16)8-9-14(15-17-10-11-18-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/mqhldgljnbyoqq-uhfffaoysa-n/ir.1
title: IR (6-(1,3-dithiolan-2-ylidene)-6-phenylhexan-3-one, InChI=1S/C15H18OS2/c1-2-13(16)8-9-14(15-17-10-11-18-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3077, 3051, 3026, 3020, 2972, 2925, 2895, 2837, 2347, 2237, 2135, 2106, 2044, 2014, 1942, 1892, 1868, 1843, 1829, 1812, 1798, 1772, 1748, 1734, 1708, 1686, 1653, 1647, 1636, 1625, 1616, 1595, 1579, 1568, 1558, 1541, 1521, 1507, 1489, 1473, 1456, 1439, 1418, 1373, 1361, 1278, 1244, 1204, 1149, 1111, 1078, 1065, 1054, 1027, 1000, 979, 948, 919, 907, 870, 850, 813, 762, 701, 609, 545 cm–1.
DOI: 10.14272/vwvdkfkcfkuujb-owycyuensa-n.1
title: C28H31N5O4
title: InChI=1S/C28H31N5O4/c1-17-25(34)31-22(15-19-16-29-21-11-6-5-10-20(19)21)26(35)32-23(14-18-8-3-2-4-9-18)28(37)33-13-7-12-24(33)27(36)30-17/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,36)(H,31,34)(H,32,35)/t17-,22-,23-,24+/m0/s1

description: This dataset contains experimental data from a sample ((3S,6S,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone, InChI=1S/C28H31N5O4/c1-17-25(34)31-22(15-19-16-29-21-11-6-5-10-20(19)21)26(35)32-23(14-18-8-3-2-4-9-18)28(37)33-13-7-12-24(33)27(36)30-17/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,36)(H,31,34)(H,32,35)/t17-,22-,23-,24+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/vwvdkfkcfkuujb-owycyuensa-n/ir
title: infrared absorption spectroscopy (IR) ((3S,6S,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone)
title: InChI=1S/C28H31N5O4/c1-17-25(34)31-22(15-19-16-29-21-11-6-5-10-20(19)21)26(35)32-23(14-18-8-3-2-4-9-18)28(37)33-13-7-12-24(33)27(36)30-17/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,36)(H,31,34)(H,32,35)/t17-,22-,23-,24+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3289, 2975, 2363, 2327, 1737, 1727, 1660, 1643, 1631, 1613, 1548, 1527, 1513, 1501, 1452, 1433, 1366, 1230, 1215, 1203, 1115, 742, 699, 555, 461, 426 cm–1.
DOI: 10.14272/zegxuggakjqhil-kbplzshqsa-n.1
title: C14H12ClNO6
title: InChI=1S/C14H12ClNO6/c1-22-14(19)8-3-5-11(17)12(8)13(18)9-6-7(15)2-4-10(9)16(20)21/h2,4,6,8,12H,3,5H2,1H3/t8-,12?/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C14H12ClNO6/c1-22-14(19)8-3-5-11(17)12(8)13(18)9-6-7(15)2-4-10(9)16(20)21/h2,4,6,8,12H,3,5H2,1H3/t8-,12?/m0/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/dzctyfccogxula-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (3-bromochromen-2-one)
title: InChI=1S/C9H5BrO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3051, 2363, 2340, 1727, 1713, 1677, 1604, 1558, 1506, 1480, 1451, 1442, 1353, 1329, 1275, 1245, 1214, 1159, 1139, 1120, 1026, 955, 932, 915, 861, 809, 762, 749, 727, 616, 584, 555, 459, 445, 407, 384 cm–1.
DOI: 10.14272/fqrqwpnyjofdlo-uhfffaoysa-n.1
title: 2-hydroxy-4,6-dimethoxybenzaldehyde
title: InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3

description: This dataset contains experimental data from a sample (2-hydroxy-4,6-dimethoxybenzaldehyde, InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/fqrqwpnyjofdlo-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2-hydroxy-4,6-dimethoxybenzaldehyde)
title: InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2928, 2897, 2873, 2846, 2364, 2343, 1640, 1616, 1579, 1493, 1475, 1463, 1442, 1424, 1409, 1371, 1334, 1300, 1218, 1207, 1194, 1154, 1108, 1043, 935, 823, 813, 803, 788, 727, 694, 650, 599, 538, 514, 463, 399, 385 cm–1.
DOI: 10.14272/iewseyvpumnjlt-uhfffaoysa-n.1
title: C23H27NO4
title: InChI=1S/C23H27NO4/c1-5-6-11-27-19-14-21(26-4)20-13-17(23(25)28-22(20)15-19)12-16-7-9-18(10-8-16)24(2)3/h7-10,13-15H,5-6,11-12H2,1-4H3

description: This dataset contains experimental data from a sample (7-butoxy-3-[[4-(dimethylamino)phenyl]methyl]-5-methoxychromen-2-one, InChI=1S/C23H27NO4/c1-5-6-11-27-19-14-21(26-4)20-13-17(23(25)28-22(20)15-19)12-16-7-9-18(10-8-16)24(2)3/h7-10,13-15H,5-6,11-12H2,1-4H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/iewseyvpumnjlt-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (7-butoxy-3-[[4-(dimethylamino)phenyl]methyl]-5-methoxychromen-2-one)
title: InChI=1S/C23H27NO4/c1-5-6-11-27-19-14-21(26-4)20-13-17(23(25)28-22(20)15-19)12-16-7-9-18(10-8-16)24(2)3/h7-10,13-15H,5-6,11-12H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3901, 3871, 3853, 3837, 3820, 3802, 3751, 3735, 3711, 3690, 3674, 3650, 3631, 3615, 3585, 3565, 3544, 3524, 3084, 3010, 2958, 2927, 2898, 2868, 2854, 2825, 2803, 2351, 1941, 1867, 1844, 1826, 1790, 1772, 1718, 1653, 1609, 1575, 1561, 1540, 1523, 1509, 1497, 1465, 1451, 1426, 1407, 1374, 1363, 1351, 1332, 1312, 1292, 1242, 1231, 1218, 1201, 1171, 1150, 1123, 1108, 1062, 1050, 1041, 1021, 999, 948, 928, 895, 877, 836, 824, 800, 761, 735, 724, 714, 693, 654, 643, 632, 611, 565, 543, 527, 513, 494, 480, 463, 426, 418, 398, 387 cm–1.
DOI: 10.14272/lvwzjqcfpprqpr-uhfffaoysa-n.1
title: C13H8N6S
title: InChI=1S/C13H8N6S/c1-4-10(13-11(5-1)16-20-17-13)12-8-19(18-15-12)9-3-2-6-14-7-9/h1-8H

description: This dataset contains experimental data from a sample (InChI=1S/C13H8N6S/c1-4-10(13-11(5-1)16-20-17-13)12-8-19(18-15-12)9-3-2-6-14-7-9/h1-8H).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/lvwzjqcfpprqpr-uhfffaoysa-n/ir
title: IR (, InChI=1S/C13H8N6S/c1-4-10(13-11(5-1)16-20-17-13)12-8-19(18-15-12)9-3-2-6-14-7-9/h1-8H)

description: dataset for IR
      
      IR (ATR, ṽ) = 3901, 3871, 3852, 3839, 3820, 3803, 3782, 3751, 3734, 3711, 3687, 3674, 3649, 3628, 3614, 3588, 3565, 3546, 3160, 3138, 3057, 3030, 2970, 2917, 2849, 2349, 2309, 2241, 2109, 2062, 2014, 1943, 1867, 1846, 1829, 1771, 1734, 1715, 1698, 1684, 1673, 1653, 1635, 1604, 1579, 1565, 1541, 1524, 1507, 1490, 1480, 1465, 1434, 1398, 1373, 1361, 1337, 1295, 1279, 1247, 1234, 1198, 1171, 1137, 1119, 1101, 1040, 1026, 1011, 984, 950, 925, 884, 846, 826, 805, 786, 755, 732, 700, 663, 618, 603, 586, 565, 543, 523, 513, 490, 463, 445, 416, 407, 398, 385 cm–1. IR (ATR, ṽ) = 3901, 3871, 3852, 3839, 3820, 3803, 3782, 3751, 3734, 3711, 3687, 3674, 3649, 3628, 3614, 3588, 3565, 3546, 3160, 3138, 3057, 3030, 2970, 2917, 2849, 2349, 2309, 2241, 2109, 2062, 2014, 1943, 1867, 1846, 1829, 1771, 1734, 1715, 1698, 1684, 1673, 1653, 1635, 1604, 1579, 1565, 1541, 1524, 1507, 1490, 1480, 1465, 1434, 1398, 1373, 1361, 1337, 1295, 1279, 1247, 1234, 1198, 1171, 1137, 1119, 1101, 1040, 1026, 1011, 984, 950, 925, 884, 846, 826, 805, 786, 755, 732, 700, 663, 618, 603, 586, 565, 543, 523, 513, 490, 463, 445, 416, 407, 398, 385 cm–1.
DOI: 10.14272/uiupxpaouncbnr-uhfffaoysa-n.3
title: C25H23N3O
title: InChI=1S/C25H23N3O/c1-29-23-14-12-22(13-15-23)28-25(17-26-27-28)24-16-20-7-6-18-2-4-19(5-3-18)8-10-21(24)11-9-20/h2-5,9,11-17H,6-8,10H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C25H23N3O/c1-29-23-14-12-22(13-15-23)28-25(17-26-27-28)24-16-20-7-6-18-2-4-19(5-3-18)8-10-21(24)11-9-20/h2-5,9,11-17H,6-8,10H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/uiupxpaouncbnr-uhfffaoysa-n/ir.2
title: IR (, InChI=1S/C25H23N3O/c1-29-23-14-12-22(13-15-23)28-25(17-26-27-28)24-16-20-7-6-18-2-4-19(5-3-18)8-10-21(24)11-9-20/h2-5,9,11-17H,6-8,10H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2995, 2930, 2857, 2840, 2363, 1752, 1739, 1727, 1609, 1588, 1511, 1464, 1454, 1442, 1411, 1370, 1311, 1301, 1246, 1230, 1183, 1168, 1136, 1109, 1087, 1054, 1030, 1017, 1001, 973, 907, 832, 795, 712, 677, 642, 622, 583, 557, 514, 500 cm–1.
DOI: 10.14272/wthuwxpbpntshj-uhfffaoysa-n.1
title: 2-hydroxy-3,6-dimethylbenzaldehyde
title: InChI=1S/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3

description: This dataset contains experimental data from a sample (2-hydroxy-3,6-dimethylbenzaldehyde, InChI=1S/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/wthuwxpbpntshj-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2-hydroxy-3,6-dimethylbenzaldehyde)
title: InChI=1S/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2951, 2924, 2856, 2360, 2336, 1621, 1587, 1544, 1510, 1460, 1452, 1428, 1407, 1375, 1324, 1278, 1249, 1232, 1160, 1118, 1082, 1057, 1028, 996, 973, 942, 822, 771, 738, 694, 592, 528, 487, 449 cm–1.
DOI: 10.14272/zjxhvysdmukuca-uhfffaoysa-n.1
title: tert-butyl 3-aminopropanoate
title: InChI=1S/C7H15NO2/c1-7(2,3)10-6(9)4-5-8/h4-5,8H2,1-3H3

description: This dataset contains experimental data from a sample (tert-butyl 3-aminopropanoate, InChI=1S/C7H15NO2/c1-7(2,3)10-6(9)4-5-8/h4-5,8H2,1-3H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.5281/zenodo.3258815
title: Inferecladr Saccharomyces Cerevisiae Data Set

description: This data is associated with the Inferecladr package. It consists of expression data clustered into separate files, associated metadata, genes clustered into separate lists of files, and a gold standard derived from YEASTRACT. It was initially used in Tchourine, K., Vogel, C., and Bonneau, R. (2018). Condition-Specific Modeling of Biophysical Parameters Advances Inference of Regulatory Networks. Cell Reports 23, 376–388.
DOI: 10.5281/zenodo.3258816
title: Inferecladr Saccharomyces Cerevisiae Data Set

description: This data is associated with the Inferecladr package. It consists of expression data clustered into separate files, associated metadata, genes clustered into separate lists of files, and a gold standard derived from YEASTRACT. It was initially used in Tchourine, K., Vogel, C., and Bonneau, R. (2018). Condition-Specific Modeling of Biophysical Parameters Advances Inference of Regulatory Networks. Cell Reports 23, 376–388.
DOI: 10.14272/ltpvsocpywdifu-uhfffaoysa-n.1
title: 2-(4-methoxyphenyl)ethanamine
title: InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3

description: This dataset contains experimental data from a sample (2-(4-methoxyphenyl)ethanamine, InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3).
      The datasets from the following experiments are available:
      
      IR