cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fvhzcbqllflqag-lwqdqpmzsa-n/ir
title: IR (, InChI=1S/C44H26N8O8/c53-49(54)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)50(55)56)37-21-23-39(47-37)44(28-7-15-32(16-8-28)52(59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)51(57)58/h1-24,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-)

description: dataset for IR
      
      IR (ATR, ṽ) = 3305, 3104, 3068, 2347, 1592, 1555, 1511, 1472, 1401, 1340, 1285, 1224, 1214, 1186, 1156, 1105, 1014, 993, 980, 965, 882, 863, 846, 798, 727, 703, 643, 629, 560, 511, 473, 385 cm–1.
DOI: 10.14272/iujdxmhbiyucgi-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2,3,4,6-tetra(carbazol-9-yl)-5-(2-hexyltetrazol-5-yl)benzonitrile)
title: InChI=1S/C62H45N9/c1-2-3-4-21-38-67-65-62(64-66-67)57-58(68-49-30-13-5-22-40(49)41-23-6-14-31-50(41)68)48(39-63)59(69-51-32-15-7-24-42(51)43-25-8-16-33-52(43)69)61(71-55-36-19-11-28-46(55)47-29-12-20-37-56(47)71)60(57)70-53-34-17-9-26-44(53)45-27-10-18-35-54(45)70/h5-20,22-37H,2-4,21,38H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3050, 3019, 2952, 2927, 2854, 2361, 2342, 1625, 1598, 1545, 1490, 1477, 1446, 1385, 1333, 1309, 1222, 1150, 1118, 1079, 1027, 1004, 924, 915, 858, 841, 815, 795, 768, 744, 720, 669, 652, 637, 618, 609, 598, 575, 558, 550, 527, 486, 462, 441, 421, 404, 398, 384 cm–1.
DOI: 10.14272/lxhpknmjrjbwrp-uhfffaoysa-n.1
title: 2-chloro-6-iodopyridin-3-amine
title: InChI=1S/C5H4ClIN2/c6-5-3(8)1-2-4(7)9-5/h1-2H,8H2

description: This dataset contains experimental data from a sample (2-chloro-6-iodopyridin-3-amine, InChI=1S/C5H4ClIN2/c6-5-3(8)1-2-4(7)9-5/h1-2H,8H2).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/lxhpknmjrjbwrp-uhfffaoysa-n/ir
title: IR (2-chloro-6-iodopyridin-3-amine, InChI=1S/C5H4ClIN2/c6-5-3(8)1-2-4(7)9-5/h1-2H,8H2)

description: dataset for IR
      
      IR (ATR, ṽ) = 3454, 3348, 3328, 3167, 3065, 3036, 2967, 2922, 2802, 2361, 1917, 1817, 1784, 1756, 1741, 1727, 1711, 1690, 1680, 1666, 1643, 1597, 1572, 1548, 1527, 1503, 1484, 1433, 1366, 1291, 1262, 1234, 1217, 1177, 1142, 1119, 1105, 1046, 960, 844, 832, 759, 718, 695, 657, 612, 571, 534, 520, 500, 485, 455, 424, 414, 402 cm–1.
DOI: 10.14272/melfqeilrlhijl-uhfffaoysa-n.1
title: 4,6-dibromo-2-chloropyridin-3-amine
title: InChI=1S/C5H3Br2ClN2/c6-2-1-3(7)10-5(8)4(2)9/h1H,9H2

description: This dataset contains experimental data from a sample (4,6-dibromo-2-chloropyridin-3-amine, InChI=1S/C5H3Br2ClN2/c6-2-1-3(7)10-5(8)4(2)9/h1H,9H2).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/melfqeilrlhijl-uhfffaoysa-n/ir
title: IR (4,6-dibromo-2-chloropyridin-3-amine, InChI=1S/C5H3Br2ClN2/c6-2-1-3(7)10-5(8)4(2)9/h1H,9H2)

description: dataset for IR
      
      IR (ATR, ṽ) = 3403, 3291, 3287, 3218, 3189, 3140, 3085, 2955, 2920, 2855, 2526, 2361, 1737, 1690, 1676, 1643, 1605, 1550, 1531, 1513, 1503, 1456, 1427, 1391, 1342, 1303, 1285, 1254, 1232, 1138, 1105, 1064, 1038, 1028, 948, 907, 879, 858, 850, 791, 761, 732, 703, 681, 655, 640, 626, 616, 606, 579, 544, 528, 489, 481, 467, 455, 447, 426, 416 cm–1.
DOI: 10.14272/nqamrtzwcvaocd-uhfffaoysa-n.1
title: C20H18O2S2
title: InChI=1S/C20H18O2S2/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C20H18O2S2/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/nqamrtzwcvaocd-uhfffaoysa-n/ir
title: IR (, InChI=1S/C20H18O2S2/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2360, 1679, 1622, 1527, 1463, 1441, 1424, 1377, 1350, 1218, 1186, 1133, 1111, 1099, 1035, 959, 924, 792, 782, 769, 710, 639, 619, 601, 574, 490, 409 cm–1.
DOI: 10.14272/upmmmfzzcgwfas-uhfffaoysa-n.1
title: C15H12O2
title: InChI=1S/C15H12O2/c1-9-7-11-5-3-4-6-12(11)13-8-10(2)15(16)17-14(9)13/h3-8H,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C15H12O2/c1-9-7-11-5-3-4-6-12(11)13-8-10(2)15(16)17-14(9)13/h3-8H,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/upmmmfzzcgwfas-uhfffaoysa-n/ir
title: IR (, InChI=1S/C15H12O2/c1-9-7-11-5-3-4-6-12(11)13-8-10(2)15(16)17-14(9)13/h3-8H,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 1698, 1670, 1655, 1638, 1574, 1560, 1507, 1449, 1432, 1200, 1065, 1037, 1014, 969, 892, 782, 754, 574, 550, 456, 398 cm–1.
DOI: 10.14272/xqjavemhudlyit-uhfffaoysa-n.1
title: 2,5-bis(prop-2-enoxy)terephthalic acid
title: InChI=1S/C14H14O6/c1-3-5-19-11-7-10(14(17)18)12(20-6-4-2)8-9(11)13(15)16/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18)

description: This dataset contains experimental data from a sample (2,5-bis(prop-2-enoxy)terephthalic acid, InChI=1S/C14H14O6/c1-3-5-19-11-7-10(14(17)18)12(20-6-4-2)8-9(11)13(15)16/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/xqjavemhudlyit-uhfffaoysa-n/ir
title: IR (2,5-bis(prop-2-enoxy)terephthalic acid, InChI=1S/C14H14O6/c1-3-5-19-11-7-10(14(17)18)12(20-6-4-2)8-9(11)13(15)16/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18))

description: dataset for IR
      
      IR (ATR, ṽ) = 3074, 3016, 2864, 2815, 2646, 2584, 2520, 2363, 2343, 2326, 1697, 1670, 1616, 1564, 1502, 1453, 1445, 1426, 1409, 1381, 1364, 1306, 1248, 1214, 1136, 1106, 1054, 1006, 986, 938, 887, 867, 790, 765, 705, 670, 647, 599, 579, 565, 511, 458, 397 cm–1.
DOI: 10.14272/ycecombevdpujg-uhfffaoysa-n.1
title: 6-bromo-2-chloropyridin-3-amine
title: InChI=1S/C5H4BrClN2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2

description: This dataset contains experimental data from a sample (6-bromo-2-chloropyridin-3-amine, InChI=1S/C5H4BrClN2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ycecombevdpujg-uhfffaoysa-n/ir
title: IR (6-bromo-2-chloropyridin-3-amine, InChI=1S/C5H4BrClN2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2)

description: dataset for IR
      
      IR (ATR, ṽ) = 3456, 3344, 3271, 3177, 3079, 3052, 2922, 1913, 1739, 1725, 1711, 1690, 1666, 1639, 1605, 1550, 1531, 1478, 1438, 1415, 1372, 1303, 1268, 1232, 1177, 1119, 1050, 958, 852, 830, 718, 701, 626, 575, 489, 457, 442, 424, 406 cm–1.
DOI: 10.14272/ayyovyjuijifld-uhfffaoysa-n.1
title: C20H18O3
title: InChI=1S/C20H18O3/c1-22-16-8-5-13(6-9-16)14-7-10-19-15(11-14)12-17-18(21)3-2-4-20(17)23-19/h5-12,20H,2-4H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C20H18O3/c1-22-16-8-5-13(6-9-16)14-7-10-19-15(11-14)12-17-18(21)3-2-4-20(17)23-19/h5-12,20H,2-4H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ayyovyjuijifld-uhfffaoysa-n/ir
title: IR (, InChI=1S/C20H18O3/c1-22-16-8-5-13(6-9-16)14-7-10-19-15(11-14)12-17-18(21)3-2-4-20(17)23-19/h5-12,20H,2-4H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2941, 2860, 2364, 1680, 1615, 1568, 1519, 1486, 1456, 1438, 1414, 1367, 1347, 1324, 1316, 1285, 1272, 1235, 1220, 1200, 1180, 1133, 1082, 1055, 1041, 1028, 1016, 953, 943, 936, 904, 892, 857, 836, 816, 799, 773, 735, 694, 623, 595, 572, 545, 518, 465, 453, 418, 407, 398, 385 cm–1.
DOI: 10.14272/bvpqufpfmvpkta-uhfffaoysa-n.1
title: [10-(acetyloxymethyl)anthracen-9-yl]methyl acetate
title: InChI=1S/C20H18O4/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3

description: This dataset contains experimental data from a sample ([10-(acetyloxymethyl)anthracen-9-yl]methyl acetate, InChI=1S/C20H18O4/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/bvpqufpfmvpkta-uhfffaoysa-n/ir
title: IR ([10-(acetyloxymethyl)anthracen-9-yl]methyl acetate, InChI=1S/C20H18O4/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3080, 2936, 2364, 1727, 1623, 1526, 1494, 1449, 1432, 1397, 1366, 1343, 1282, 1244, 1181, 1163, 1062, 1040, 1016, 950, 916, 847, 813, 789, 754, 659, 639, 605, 579, 443, 402, 387, 375 cm–1.
DOI: 10.14272/dhwwiodbwjxcme-uhfffaoysa-n.1
title: C15H18O4
title: InChI=1S/C15H18O4/c1-4-6-10-7-12-13(17-3)8-11(18-5-2)9-14(12)19-15(10)16/h7-9H,4-6H2,1-3H3

description: This dataset contains experimental data from a sample (7-ethoxy-5-methoxy-3-propylchromen-2-one, InChI=1S/C15H18O4/c1-4-6-10-7-12-13(17-3)8-11(18-5-2)9-14(12)19-15(10)16/h7-9H,4-6H2,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/ndosnrlqnyyvkv-uhfffaoysa-n.2
title: 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone
title: InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3

description: This dataset contains experimental data from a sample (1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone, InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ndosnrlqnyyvkv-uhfffaoysa-n/ir.1
title: IR (1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone, InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3129, 2363, 1669, 1633, 1592, 1543, 1496, 1441, 1404, 1364, 1339, 1327, 1310, 1292, 1262, 1207, 1191, 1170, 1145, 1084, 1068, 1018, 1009, 945, 891, 874, 844, 815, 800, 744, 703, 670, 636, 629, 589, 558, 537, 460, 419, 404, 385 cm–1.
DOI: 10.14272/xtgfebohsvvmnp-uhfffaoysa-n.1
title: 4,6-bis(3,5-dichlorophenyl)-2-methylpyrimidine
title: InChI=1S/C17H10Cl4N2/c1-9-22-16(10-2-12(18)6-13(19)3-10)8-17(23-9)11-4-14(20)7-15(21)5-11/h2-8H,1H3

description: This dataset contains experimental data from a sample (4,6-bis(3,5-dichlorophenyl)-2-methylpyrimidine, InChI=1S/C17H10Cl4N2/c1-9-22-16(10-2-12(18)6-13(19)3-10)8-17(23-9)11-4-14(20)7-15(21)5-11/h2-8H,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/xtgfebohsvvmnp-uhfffaoysa-n/ir
title: IR (4,6-bis(3,5-dichlorophenyl)-2-methylpyrimidine, InChI=1S/C17H10Cl4N2/c1-9-22-16(10-2-12(18)6-13(19)3-10)8-17(23-9)11-4-14(20)7-15(21)5-11/h2-8H,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3087, 3069, 2969, 2376, 2359, 2325, 2210, 2066, 1741, 1727, 1578, 1560, 1529, 1503, 1484, 1425, 1382, 1340, 1250, 1228, 1144, 1109, 1097, 1038, 1005, 987, 948, 905, 897, 863, 850, 803, 765, 742, 708, 671, 661, 616, 589, 524, 506, 465, 432, 416 cm–1.
DOI: 10.14272/zfmumeozdfepgu-uhfffaoysa-n.1
title: C21H19N3O
title: InChI=1S/C21H19N3O/c1-2-14-24-19-13-6-5-11-18(19)20(23-24)22-21(25)17-12-7-9-15-8-3-4-10-16(15)17/h3-13H,2,14H2,1H3,(H,22,23,25)

description: This dataset contains experimental data from a sample (InChI=1S/C21H19N3O/c1-2-14-24-19-13-6-5-11-18(19)20(23-24)22-21(25)17-12-7-9-15-8-3-4-10-16(15)17/h3-13H,2,14H2,1H3,(H,22,23,25)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/zfmumeozdfepgu-uhfffaoysa-n/ir
title: IR (, InChI=1S/C21H19N3O/c1-2-14-24-19-13-6-5-11-18(19)20(23-24)22-21(25)17-12-7-9-15-8-3-4-10-16(15)17/h3-13H,2,14H2,1H3,(H,22,23,25))

description: dataset for IR
      
      IR (ATR, ṽ) = 3226, 3181, 3144, 3112, 3079, 3052, 3044, 3012, 2991, 2957, 2946, 2926, 2867, 2824, 1754, 1739, 1727, 1713, 1692, 1648, 1615, 1593, 1578, 1531, 1507, 1495, 1486, 1456, 1442, 1427, 1411, 1362, 1344, 1293, 1260, 1254, 1234, 1205, 1170, 1150, 1140, 1132, 1087, 1077, 1030, 1005, 977, 956, 932, 903, 893, 867, 838, 828, 810, 801, 783, 767, 754, 734, 675, 663, 650, 616, 589, 557, 540, 514, 469, 436, 426, 406 cm–1.
DOI: 10.25345/c5vw7w
title: MassIVE MSV000084019 - Spontaneous glycan reattachment following N-glycanase treatment of a viral glycoprotein
title: Keating CL, Kuhn E, Cocco AR, Yousif AS, Bals J, Matysiak C, angesland M, Setliff I, Ronsard L, Georgiev I, Balazs AB, Carr SA, Lingwood D. In cells asparagine/N-linked glycans are added to glycoproteins co-translationally, in an attachment process that is thought to be supported by the folding of the nascent polypeptide sequence. We find that following pruning of N-glycan by the amidase PNGase F, the influenza viral spike protein hemagglutinin (HA) autocatalyzed the re-addition of N-glycan to deaminated NXS/T sequons when the amidase was removed from solution. This reaction, which we term N-glycanation, was confirmed by site-specific analysis of HA glycoforms by mass spectrometry prior to PNGase F exposure, during exposure to PNGase F, and after amidase removal. Iterative rounds of de-N-glycosylation followed by N-glycanation that could be repeated at least 3 times.  Covalent N-glycan reattachment was dependent on forming a non-covalent assembly between HA and glycan in the presence of the amidase. Linearization of HA prevented the retention of N-glycan and subsequent N-glycanation, indicating that protein surface features can exert dramatic self-organized control over the formation of glycan linkages and that NXS/T sequons may reside within active-site-like configurations that lower the activation threshold for N-glycosylation.
DOI: 10.7910/dvn/ti2rv1/bdzbq5
title: HAFP_MD_Substitutons.rar

description: :unav
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n.1
title: C23H36O2
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: This dataset contains experimental data from a sample ((2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal, InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n/ir
title: infrared absorption spectroscopy (IR) ((2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal)
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3064, 2932, 2868, 2849, 1718, 1455, 1383, 1346, 1324, 1295, 1271, 1252, 1228, 1208, 1200, 1184, 1150, 1135, 1113, 1094, 1041, 1020, 999, 969, 942, 925, 885, 863, 816, 715, 684, 662, 650, 613, 577, 523, 493, 466, 424 cm–1.
DOI: 10.14272/cmlruuhrgsjvmd-dlgjcnivsa-n.1
title: (2R,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
title: InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2?,3-,4-,5?,6+/m0/s1

description: This dataset contains experimental data from a sample ((2R,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol, InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2?,3-,4-,5?,6+/m0/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/dhwwiodbwjxcme-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (7-ethoxy-5-methoxy-3-propylchromen-2-one)
title: InChI=1S/C15H18O4/c1-4-6-10-7-12-13(17-3)8-11(18-5-2)9-14(12)19-15(10)16/h7-9H,4-6H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3018, 2987, 2967, 2953, 2924, 2873, 1754, 1721, 1711, 1678, 1658, 1615, 1574, 1497, 1462, 1454, 1421, 1389, 1376, 1362, 1340, 1305, 1283, 1246, 1223, 1197, 1170, 1154, 1115, 1097, 1048, 1032, 1007, 973, 930, 905, 893, 869, 822, 785, 771, 738, 710, 663, 634, 606, 559, 540, 483, 445, 414 cm–1.
DOI: 10.14272/isxhthjvvkmdbl-uhfffaoysa-n.1
title: C14H20O4
title: InChI=1S/C14H20O4/c1-3-4-5-6-7-18-11-8-13(16)12(10-15)14(9-11)17-2/h8-10,16H,3-7H2,1-2H3

description: This dataset contains experimental data from a sample (4-hexoxy-2-hydroxy-6-methoxybenzaldehyde, InChI=1S/C14H20O4/c1-3-4-5-6-7-18-11-8-13(16)12(10-15)14(9-11)17-2/h8-10,16H,3-7H2,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/isxhthjvvkmdbl-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (4-hexoxy-2-hydroxy-6-methoxybenzaldehyde)
title: InChI=1S/C14H20O4/c1-3-4-5-6-7-18-11-8-13(16)12(10-15)14(9-11)17-2/h8-10,16H,3-7H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3230, 2952, 2924, 2856, 1628, 1619, 1581, 1555, 1500, 1469, 1449, 1418, 1404, 1368, 1332, 1298, 1218, 1200, 1162, 1115, 1060, 1031, 1026, 943, 919, 894, 839, 826, 803, 752, 724, 700, 694, 656, 642, 609, 554, 517, 486, 475, 439, 415, 399 cm–1.
DOI: 10.14272/nshpqkdjicklaz-uhfffaoysa-n.1
title: C18H24O4
title: InChI=1S/C18H24O4/c1-4-6-7-8-9-13-10-15-16(20-3)11-14(21-5-2)12-17(15)22-18(13)19/h10-12H,4-9H2,1-3H3

description: This dataset contains experimental data from a sample (7-ethoxy-3-hexyl-5-methoxychromen-2-one, InChI=1S/C18H24O4/c1-4-6-7-8-9-13-10-15-16(20-3)11-14(21-5-2)12-17(15)22-18(13)19/h10-12H,4-9H2,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/nshpqkdjicklaz-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (7-ethoxy-3-hexyl-5-methoxychromen-2-one)
title: InChI=1S/C18H24O4/c1-4-6-7-8-9-13-10-15-16(20-3)11-14(21-5-2)12-17(15)22-18(13)19/h10-12H,4-9H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3026, 2987, 2963, 2951, 2918, 2879, 2871, 2853, 1717, 1709, 1680, 1617, 1572, 1499, 1456, 1436, 1421, 1387, 1376, 1362, 1327, 1305, 1281, 1248, 1228, 1219, 1197, 1170, 1154, 1117, 1109, 1071, 1048, 1009, 991, 973, 928, 891, 881, 867, 838, 822, 795, 785, 763, 738, 710, 667, 638, 634, 610, 559, 542, 491, 442, 422 cm–1.
DOI: 10.14272/okqdahhbtszmhd-xjyzwlldsa-n.1
title: ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-(4-methoxyphenyl)piperidine-2-carboxylate
title: InChI=1S/C31H29F2N3O3/c1-3-39-31(37)30-13-18(25-16-34-27-14-19(32)4-10-23(25)27)12-29(36(30)21-6-8-22(38-2)9-7-21)26-17-35-28-15-20(33)5-11-24(26)28/h4-11,14-18,29-30,34-35H,3,12-13H2,1-2H3/t18-,29-,30-/m0/s1

description: This dataset contains experimental data from a sample (ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-(4-methoxyphenyl)piperidine-2-carboxylate, InChI=1S/C31H29F2N3O3/c1-3-39-31(37)30-13-18(25-16-34-27-14-19(32)4-10-23(25)27)12-29(36(30)21-6-8-22(38-2)9-7-21)26-17-35-28-15-20(33)5-11-24(26)28/h4-11,14-18,29-30,34-35H,3,12-13H2,1-2H3/t18-,29-,30-/m0/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/okqdahhbtszmhd-xjyzwlldsa-n/ir.1
title: IR (ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-(4-methoxyphenyl)piperidine-2-carboxylate, InChI=1S/C31H29F2N3O3/c1-3-39-31(37)30-13-18(25-16-34-27-14-19(32)4-10-23(25)27)12-29(36(30)21-6-8-22(38-2)9-7-21)26-17-35-28-15-20(33)5-11-24(26)28/h4-11,14-18,29-30,34-35H,3,12-13H2,1-2H3/t18-,29-,30-/m0/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 3417, 2925, 2851, 2540, 1704, 1623, 1587, 1554, 1507, 1486, 1451, 1373, 1343, 1292, 1281, 1238, 1217, 1177, 1136, 1108, 1091, 1028, 953, 935, 829, 798, 749, 728, 704, 611, 571, 543, 501, 472, 435 cm–1.
DOI: 10.14272/wnannsiosnqvab-uhfffaoysa-n.1
title: C16H20O4
title: InChI=1S/C16H20O4/c1-4-6-7-11-8-13-14(18-3)9-12(19-5-2)10-15(13)20-16(11)17/h8-10H,4-7H2,1-3H3

description: This dataset contains experimental data from a sample (3-butyl-7-ethoxy-5-methoxychromen-2-one, InChI=1S/C16H20O4/c1-4-6-7-11-8-13-14(18-3)9-12(19-5-2)10-15(13)20-16(11)17/h8-10H,4-7H2,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/wnannsiosnqvab-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (3-butyl-7-ethoxy-5-methoxychromen-2-one)
title: InChI=1S/C16H20O4/c1-4-6-7-11-8-13-14(18-3)9-12(19-5-2)10-15(13)20-16(11)17/h8-10H,4-7H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3026, 2985, 2963, 2953, 2918, 2871, 2857, 1711, 1680, 1615, 1574, 1497, 1456, 1433, 1421, 1387, 1376, 1362, 1325, 1303, 1256, 1242, 1223, 1197, 1170, 1154, 1117, 1101, 1071, 1046, 1020, 989, 973, 944, 911, 889, 865, 838, 822, 797, 785, 759, 732, 710, 699, 667, 638, 630, 612, 581, 559, 540, 479, 430, 414 cm–1.
DOI: 10.14272/wslojdpasdbxgf-uhfffaoysa-n.1
title: prop-2-enyl N-(3,5-dimethoxyphenyl)carbamate
title: InChI=1S/C12H15NO4/c1-4-5-17-12(14)13-9-6-10(15-2)8-11(7-9)16-3/h4,6-8H,1,5H2,2-3H3,(H,13,14)

description: This dataset contains experimental data from a sample (prop-2-enyl N-(3,5-dimethoxyphenyl)carbamate, InChI=1S/C12H15NO4/c1-4-5-17-12(14)13-9-6-10(15-2)8-11(7-9)16-3/h4,6-8H,1,5H2,2-3H3,(H,13,14)). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.7910/dvn/ti2rv1/6zjzpa
title: MD_HAFP_ligand.rar

description: :unav
DOI: 10.7910/dvn/ti2rv1/uoaj1s
title: README.txt

description: :unav
DOI: 10.14272/cmlruuhrgsjvmd-dlgjcnivsa-n/ir
title: IR ((2R,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol, InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2?,3-,4-,5?,6+/m0/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 3544, 3418, 3310, 2942, 2925, 2211, 2111, 1674, 1435, 1398, 1361, 1340, 1302, 1278, 1218, 1136, 1096, 1071, 1038, 1016, 967, 935, 908, 881, 815, 793, 722, 686, 643, 623, 551, 526, 463, 421, 390 cm–1.
DOI: 10.14272/farazpvifygkmx-uhfffaoysa-n.1
title: C21H20F3NO
title: InChI=1S/C21H20F3NO/c1-2-3-6-13-25-14-18(17-7-4-5-8-19(17)25)20(26)15-9-11-16(12-10-15)21(22,23)24/h4-5,7-12,14H,2-3,6,13H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C21H20F3NO/c1-2-3-6-13-25-14-18(17-7-4-5-8-19(17)25)20(26)15-9-11-16(12-10-15)21(22,23)24/h4-5,7-12,14H,2-3,6,13H2,1H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/farazpvifygkmx-uhfffaoysa-n/ir
title: IR (, InChI=1S/C21H20F3NO/c1-2-3-6-13-25-14-18(17-7-4-5-8-19(17)25)20(26)15-9-11-16(12-10-15)21(22,23)24/h4-5,7-12,14H,2-3,6,13H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2958, 2942, 2873, 2860, 1625, 1613, 1574, 1520, 1483, 1469, 1459, 1394, 1378, 1322, 1269, 1231, 1198, 1184, 1162, 1156, 1136, 1115, 1105, 1062, 1047, 1028, 1010, 966, 878, 858, 849, 776, 745, 713, 686, 645, 609, 592, 511, 480, 426, 415, 402, 384 cm–1.
DOI: 10.14272/gmchyiiypfnrqb-zzjjtstksa-n.2
title: C28H40O4
title: InChI=1S/C28H40O4/c1-18(29)32-25-15-20-9-10-21-22-11-12-26(31-17-19-7-5-4-6-8-19)27(22,2)14-13-23(21)28(20,3)16-24(25)30/h4-8,20-26,30H,9-17H2,1-3H3/t20-,21-,22-,23-,24-,25+,26-,27-,28-/m0/s1

description: This dataset contains experimental data from a sample ([(2S,3R,5S,8R,9S,10S,13S,14S,17S)-2-hydroxy-10,13-dimethyl-17-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, InChI=1S/C28H40O4/c1-18(29)32-25-15-20-9-10-21-22-11-12-26(31-17-19-7-5-4-6-8-19)27(22,2)14-13-23(21)28(20,3)16-24(25)30/h4-8,20-26,30H,9-17H2,1-3H3/t20-,21-,22-,23-,24-,25+,26-,27-,28-/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/gmchyiiypfnrqb-zzjjtstksa-n/ir.1
title: infrared absorption spectroscopy (IR) ([(2S,3R,5S,8R,9S,10S,13S,14S,17S)-2-hydroxy-10,13-dimethyl-17-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate)
title: InChI=1S/C28H40O4/c1-18(29)32-25-15-20-9-10-21-22-11-12-26(31-17-19-7-5-4-6-8-19)27(22,2)14-13-23(21)28(20,3)16-24(25)30/h4-8,20-26,30H,9-17H2,1-3H3/t20-,21-,22-,23-,24-,25+,26-,27-,28-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3601, 2975, 2949, 2927, 2897, 2843, 1727, 1496, 1469, 1451, 1390, 1370, 1343, 1323, 1247, 1198, 1164, 1132, 1091, 1074, 1031, 1026, 989, 975, 941, 919, 905, 884, 853, 837, 758, 739, 722, 701, 639, 606, 598, 568, 544, 518, 472, 443 cm–1.