cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/cbmyfvsiiyilrh-uhfffaoysa-n.2
title: 2,4,6-tripyridin-4-yl-1,3,5-triazine
title: InChI=1S/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H

description: This dataset contains experimental data from a sample (2,4,6-tripyridin-4-yl-1,3,5-triazine, InChI=1S/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/cuvcciosrgclax-uhfffaoysa-n.1
title: C58H34ClN7O
title: InChI=1S/C58H34ClN7O/c59-33-52-61-62-58(67-52)53-54(63-44-25-9-1-17-35(44)36-18-2-10-26-45(36)63)43(34-60)55(64-46-27-11-3-19-37(46)38-20-4-12-28-47(38)64)57(66-50-31-15-7-23-41(50)42-24-8-16-32-51(42)66)56(53)65-48-29-13-5-21-39(48)40-22-6-14-30-49(40)65/h1-32H,33H2

description: This dataset contains experimental data from a sample (2,3,4,6-tetra(carbazol-9-yl)-5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]benzonitrile, InChI=1S/C58H34ClN7O/c59-33-52-61-62-58(67-52)53-54(63-44-25-9-1-17-35(44)36-18-2-10-26-45(36)63)43(34-60)55(64-46-27-11-3-19-37(46)38-20-4-12-28-47(38)64)57(66-50-31-15-7-23-41(50)42-24-8-16-32-51(42)66)56(53)65-48-29-13-5-21-39(48)40-22-6-14-30-49(40)65/h1-32H,33H2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/cuvcciosrgclax-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2,3,4,6-tetra(carbazol-9-yl)-5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]benzonitrile)
title: InChI=1S/C58H34ClN7O/c59-33-52-61-62-58(67-52)53-54(63-44-25-9-1-17-35(44)36-18-2-10-26-45(36)63)43(34-60)55(64-46-27-11-3-19-37(46)38-20-4-12-28-47(38)64)57(66-50-31-15-7-23-41(50)42-24-8-16-32-51(42)66)56(53)65-48-29-13-5-21-39(48)40-22-6-14-30-49(40)65/h1-32H,33H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3050, 3023, 2361, 2342, 1626, 1598, 1582, 1568, 1544, 1490, 1477, 1443, 1381, 1333, 1309, 1292, 1268, 1221, 1176, 1149, 1119, 1027, 1006, 983, 965, 928, 914, 849, 812, 788, 766, 741, 720, 687, 669, 660, 646, 618, 595, 572, 558, 548, 527, 499, 486, 475, 462, 438, 421, 404, 397, 385 cm–1.
DOI: 10.14272/lujclvqavweeer-fjtvdoqrsa-n/ir
title: infrared absorption spectroscopy (IR) ((3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol)
title: InChI=1S/C29H36O/c1-28-16-14-21(30)18-20(28)10-11-24-26-13-12-25(29(26,2)17-15-27(24)28)23-9-5-7-19-6-3-4-8-22(19)23/h3-9,12,20-21,24,26-27,30H,10-11,13-18H2,1-2H3/t20-,21-,24-,26-,27-,28-,29+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2921, 2847, 1541, 1507, 1456, 1038, 798, 775, 732, 419, 398 cm–1.
DOI: 10.14272/qiabqixvhydafz-uhfffaoysa-n.1
title: 1-(2-phenylphenyl)imidazole
title: InChI=1S/C15H12N2/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)17-11-10-16-12-17/h1-12H

description: This dataset contains experimental data from a sample (1-(2-phenylphenyl)imidazole, InChI=1S/C15H12N2/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)17-11-10-16-12-17/h1-12H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/qiabqixvhydafz-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (1-(2-phenylphenyl)imidazole)
title: InChI=1S/C15H12N2/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)17-11-10-16-12-17/h1-12H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3109, 3088, 3074, 3021, 2997, 2927, 2363, 2342, 1507, 1490, 1477, 1453, 1435, 1309, 1283, 1252, 1237, 1154, 1125, 1106, 1099, 1062, 1047, 1009, 963, 905, 877, 843, 822, 776, 764, 749, 742, 697, 673, 659, 637, 609, 562, 541, 518, 439, 405, 394, 385 cm–1.
DOI: 10.14272/rutfiumiijwkma-amfgrpehsa-n.1
title: C28H38O4
title: InChI=1S/C28H38O4/c1-18(29)32-25-16-28(3)20(15-24(25)30)9-10-21-22-11-12-26(27(22,2)14-13-23(21)28)31-17-19-7-5-4-6-8-19/h4-8,20-23,25-26H,9-17H2,1-3H3/t20-,21-,22-,23-,25-,26-,27-,28-/m0/s1

description: This dataset contains experimental data from a sample ([(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-17-phenylmethoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate, InChI=1S/C28H38O4/c1-18(29)32-25-16-28(3)20(15-24(25)30)9-10-21-22-11-12-26(27(22,2)14-13-23(21)28)31-17-19-7-5-4-6-8-19/h4-8,20-23,25-26H,9-17H2,1-3H3/t20-,21-,22-,23-,25-,26-,27-,28-/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/rutfiumiijwkma-amfgrpehsa-n/ir
title: infrared absorption spectroscopy (IR) ([(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-17-phenylmethoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate)
title: InChI=1S/C28H38O4/c1-18(29)32-25-16-28(3)20(15-24(25)30)9-10-21-22-11-12-26(27(22,2)14-13-23(21)28)31-17-19-7-5-4-6-8-19/h4-8,20-23,25-26H,9-17H2,1-3H3/t20-,21-,22-,23-,25-,26-,27-,28-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2915, 2851, 1747, 1731, 1456, 1373, 1234, 1205, 1094, 1069, 1038, 1027, 989, 909, 731, 697, 649, 609, 458, 398 cm–1.
DOI: 10.14272/uoiqaakxuucwql-uhfffaoysa-p.1
title: C6H18N4O6Pd
title: InChI=1S/C6H16N2.2NO3.Pd/c1-7(2)5-6-8(3)4;2*2-1(3)4;/h5-6H2,1-4H3;;;/q;2*-1;/p+2

description: This dataset contains experimental data from a sample (InChI=1S/C6H16N2.2NO3.Pd/c1-7(2)5-6-8(3)4;2*2-1(3)4;/h5-6H2,1-4H3;;;/q;2*-1;/p+2).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/uoiqaakxuucwql-uhfffaoysa-p/ir
title: IR (, InChI=1S/C6H16N2.2NO3.Pd/c1-7(2)5-6-8(3)4;2*2-1(3)4;/h5-6H2,1-4H3;;;/q;2*-1;/p+2)

description: dataset for IR
      
      IR (ATR, ṽ) = 1740, 1506, 1489, 1475, 1455, 1405, 1388, 1288, 1276, 1258, 1176, 1123, 1043, 1004, 986, 955, 812, 799, 771, 707, 514, 459, 441, 401 cm–1.
DOI: 10.14272/vmbnkdpntrhcjf-uhfffaoysa-n.1
title: C64H39N7O
title: InChI=1S/C64H39N7O/c1-39-34-36-40(37-35-39)63-66-67-64(72-63)58-59(68-50-26-10-2-18-41(50)42-19-3-11-27-51(42)68)49(38-65)60(69-52-28-12-4-20-43(52)44-21-5-13-29-53(44)69)62(71-56-32-16-8-24-47(56)48-25-9-17-33-57(48)71)61(58)70-54-30-14-6-22-45(54)46-23-7-15-31-55(46)70/h2-37H,1H3

description: This dataset contains experimental data from a sample (2,3,4,6-tetra(carbazol-9-yl)-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzonitrile, InChI=1S/C64H39N7O/c1-39-34-36-40(37-35-39)63-66-67-64(72-63)58-59(68-50-26-10-2-18-41(50)42-19-3-11-27-51(42)68)49(38-65)60(69-52-28-12-4-20-43(52)44-21-5-13-29-53(44)69)62(71-56-32-16-8-24-47(56)48-25-9-17-33-57(48)71)61(58)70-54-30-14-6-22-45(54)46-23-7-15-31-55(46)70/h2-37H,1H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/vmbnkdpntrhcjf-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2,3,4,6-tetra(carbazol-9-yl)-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzonitrile)
title: InChI=1S/C64H39N7O/c1-39-34-36-40(37-35-39)63-66-67-64(72-63)58-59(68-50-26-10-2-18-41(50)42-19-3-11-27-51(42)68)49(38-65)60(69-52-28-12-4-20-43(52)44-21-5-13-29-53(44)69)62(71-56-32-16-8-24-47(56)48-25-9-17-33-57(48)71)61(58)70-54-30-14-6-22-45(54)46-23-7-15-31-55(46)70/h2-37H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3735, 3046, 3024, 2928, 2361, 2340, 2232, 1613, 1598, 1581, 1553, 1526, 1492, 1477, 1448, 1333, 1309, 1299, 1222, 1179, 1150, 1119, 1088, 1062, 1027, 1016, 959, 925, 858, 824, 785, 769, 741, 721, 684, 669, 639, 618, 594, 575, 558, 551, 527, 507, 490, 442, 422, 404, 385, 375 cm–1.
DOI: 10.14272/vuvxxschobbuqk-hlybkjeqsa-n.1
title: C35H43Cl3N2O16
title: InChI=1S/C35H43Cl3N2O16/c1-6-14-49-32-26(40-34(46)35(36,37)38)29(28(50-19(3)42)24(54-32)17-48-16-22-10-8-7-9-11-22)56-33-31(52-21(5)44)30(51-20(4)43)27(23(53-33)15-39-47)55-25(45)13-12-18(2)41/h6-11,15,23-24,26-33,47H,1,12-14,16-17H2,2-5H3,(H,40,46)/b39-15+/t23?,24?,26?,27-,28-,29-,30+,31?,32-,33+/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C35H43Cl3N2O16/c1-6-14-49-32-26(40-34(46)35(36,37)38)29(28(50-19(3)42)24(54-32)17-48-16-22-10-8-7-9-11-22)56-33-31(52-21(5)44)30(51-20(4)43)27(23(53-33)15-39-47)55-25(45)13-12-18(2)41/h6-11,15,23-24,26-33,47H,1,12-14,16-17H2,2-5H3,(H,40,46)/b39-15+/t23?,24?,26?,27-,28-,29-,30+,31?,32-,33+/m1/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/xpjzwvsgkxpbol-uhfffaoysa-n.1
title: C45H18N12O12
title: InChI=1S/C45H18N12O12/c46-19-34-43(49-37-7-1-22(52(58)59)13-28(37)29-14-23(53(60)61)2-8-38(29)49)35(20-47)45(51-41-11-5-26(56(66)67)17-32(41)33-18-27(57(68)69)6-12-42(33)51)36(21-48)44(34)50-39-9-3-24(54(62)63)15-30(39)31-16-25(55(64)65)4-10-40(31)50/h1-18H

description: This dataset contains experimental data from a sample (InChI=1S/C45H18N12O12/c46-19-34-43(49-37-7-1-22(52(58)59)13-28(37)29-14-23(53(60)61)2-8-38(29)49)35(20-47)45(51-41-11-5-26(56(66)67)17-32(41)33-18-27(57(68)69)6-12-42(33)51)36(21-48)44(34)50-39-9-3-24(54(62)63)15-30(39)31-16-25(55(64)65)4-10-40(31)50/h1-18H).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/xpjzwvsgkxpbol-uhfffaoysa-n/ir
title: IR (, InChI=1S/C45H18N12O12/c46-19-34-43(49-37-7-1-22(52(58)59)13-28(37)29-14-23(53(60)61)2-8-38(29)49)35(20-47)45(51-41-11-5-26(56(66)67)17-32(41)33-18-27(57(68)69)6-12-42(33)51)36(21-48)44(34)50-39-9-3-24(54(62)63)15-30(39)31-16-25(55(64)65)4-10-40(31)50/h1-18H)

description: dataset for IR
      
      IR (ATR, ṽ) = 3092, 2227, 1744, 1606, 1582, 1560, 1517, 1473, 1446, 1334, 1286, 1228, 1145, 1105, 1095, 1024, 908, 850, 824, 792, 749, 717, 664, 640, 591, 560, 517, 477, 424, 398 cm–1.
DOI: 10.14272/zfeccylnaletde-zetcqymhsa-n.1
title: (2S)-1-[bis(2-hydroxyethyl)amino]propan-2-ol
title: InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3/t7-/m0/s1

description: This dataset contains experimental data from a sample ((2S)-1-[bis(2-hydroxyethyl)amino]propan-2-ol, InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3/t7-/m0/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/zfeccylnaletde-zetcqymhsa-n/ir
title: IR ((2S)-1-[bis(2-hydroxyethyl)amino]propan-2-ol, InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3/t7-/m0/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 3335, 2963, 2932, 2877, 2815, 1742, 1456, 1418, 1371, 1330, 1279, 1244, 1218, 1173, 1129, 1074, 1038, 997, 982, 932, 898, 874, 840, 769, 742, 633, 599, 567, 544, 518, 397, 385 cm–1.
DOI: 10.14272/zjxhvysdmukuca-uhfffaoysa-n/ir.1
title: IR (tert-butyl 3-aminopropanoate, InChI=1S/C7H15NO2/c1-7(2,3)10-6(9)4-5-8/h4-5,8H2,1-3H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3377, 3003, 2973, 2932, 2873, 1721, 1669, 1653, 1558, 1541, 1523, 1507, 1473, 1458, 1392, 1366, 1320, 1245, 1234, 1217, 1143, 1081, 1040, 948, 919, 843, 751, 591, 469, 459, 429, 419, 398, 381 cm–1.
DOI: 10.5281/zenodo.3258671
title: Phenolog Identification Datasets and Supplemental Files

description: <strong>Project Description</strong>

Phenologs are defined as similar phenotypes with hypothesized shared genetic basis. Identifying phenotypes mentioned in literature and predicting their similarity to other phenotypes enables candidate gene prediction in order to discover new genotype to phenotype relationships. In order to calculate the similarity between two phenotype descriptions, the descriptions first need to be converted into a computable format. Computable representations of phenotypes include EQ statements comprised of ontology terms, or embeddings into numerical vectors. These datasets correspond to the code available here. The files here comprise the main pipeline for reproducing results discussed in the corresponding paper and files which contain the pre-computed expected output from running this pipeline.

 

<strong>Files</strong>

phenologs_main.zip - Includes data and scripts necessary to reproduce the results discussed in the corresponding paper. See the description in the code repository here for additional details about this pipeline.

annotation_files.zip - Includes files that are output during the semantic annotation step of the pipeline.

annotation_results.zip - Includes files that summarize the performance of each semantic annotation step and aggregate the annotations.

networks.zip - Includes the networks built from the phenotypic description datasets where edges are similarity as assessed by each computational method of representing the descriptions.

network_analysis.zip - Includes files specifying the performance of networks built using each method on tasks such as classifying phenotypes and their corresponding genes into functional categories.

summary_of_functional_category_similarities.xlsx - Tables summarizing performance of each network in recapitulating curated functional categorizations.

 

<strong>Feedback</strong>

Send any feedback, questions, or suggestions to irbraun at iastate dot edu.
DOI: 10.14272/cbmyfvsiiyilrh-uhfffaoysa-n/ir.1
title: IR (2,4,6-tripyridin-4-yl-1,3,5-triazine, InChI=1S/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H)

description: dataset for IR
      
      IR (ATR, ṽ) = 3420, 3024, 2929, 1747, 1619, 1575, 1521, 1472, 1417, 1363, 1337, 1315, 1272, 1235, 1215, 1125, 1061, 1041, 1006, 987, 955, 875, 829, 810, 769, 673, 659, 526, 510, 419, 398 cm–1.
DOI: 10.14272/iujdxmhbiyucgi-uhfffaoysa-n.1
title: C62H45N9
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: This dataset contains experimental data from a sample (2,3,4,6-tetra(carbazol-9-yl)-5-(2-hexyltetrazol-5-yl)benzonitrile, 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). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/jhlabsloxsxfqz-uhfffaoysa-n.1
title: C60H38N8O2
title: InChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3

description: This dataset contains experimental data from a sample (2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole, InChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/jhlabsloxsxfqz-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole)
title: InChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3050, 3020, 2925, 2853, 2361, 2342, 1925, 1887, 1718, 1626, 1598, 1575, 1490, 1479, 1446, 1371, 1333, 1309, 1285, 1221, 1198, 1149, 1120, 1043, 1026, 1004, 979, 950, 924, 912, 840, 816, 792, 742, 720, 681, 667, 637, 618, 606, 578, 545, 527, 473, 455, 442, 421, 402, 385 cm–1.
DOI: 10.14272/jkqhpbprtzlgqk-uyrxbgfrsa-n.1
title: C18H19NO
title: InChI=1S/C18H19NO/c1-20-19-13-18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13H,6-8,10H2,1H3/b19-13-

description: This dataset contains experimental data from a sample ((Z)-N-methoxy-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine, InChI=1S/C18H19NO/c1-20-19-13-18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13H,6-8,10H2,1H3/b19-13-).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/jkqhpbprtzlgqk-uyrxbgfrsa-n/ir
title: IR ((Z)-N-methoxy-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine, InChI=1S/C18H19NO/c1-20-19-13-18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13H,6-8,10H2,1H3/b19-13-)

description: dataset for IR
      
      IR (ATR, ṽ) = 2956, 2928, 2846, 2809, 1052, 955, 904, 873, 798, 718, 652, 643, 635, 582, 547, 527, 514, 490, 398 cm–1.
DOI: 10.14272/otyyaqujroemec-uhfffaoysa-n.1
title: C26H30O4
title: InChI=1S/C26H30O4/c1-4-5-11-26(12-6-7-13-26)19-15-23(29-3)22-17-21(25(27)30-24(22)16-19)18-9-8-10-20(14-18)28-2/h8-10,14-17H,4-7,11-13H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C26H30O4/c1-4-5-11-26(12-6-7-13-26)19-15-23(29-3)22-17-21(25(27)30-24(22)16-19)18-9-8-10-20(14-18)28-2/h8-10,14-17H,4-7,11-13H2,1-3H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/otyyaqujroemec-uhfffaoysa-n/ir
title: IR (, InChI=1S/C26H30O4/c1-4-5-11-26(12-6-7-13-26)19-15-23(29-3)22-17-21(25(27)30-24(22)16-19)18-9-8-10-20(14-18)28-2/h8-10,14-17H,4-7,11-13H2,1-3H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2955, 2927, 2854, 1759, 1721, 1608, 1581, 1490, 1458, 1412, 1346, 1288, 1234, 1201, 1173, 1099, 1047, 972, 841, 788, 776, 734, 694 cm–1.
DOI: 10.14272/pbvmealnhzwvds-uhfffaoysa-n.1
title: C6H18Cl2N2Pd
title: InChI=1S/C6H16N2.2ClH.Pd/c1-7(2)5-6-8(3)4;;;/h5-6H2,1-4H3;2*1H;

description: This dataset contains experimental data from a sample (InChI=1S/C6H16N2.2ClH.Pd/c1-7(2)5-6-8(3)4;;;/h5-6H2,1-4H3;2*1H;).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/pbvmealnhzwvds-uhfffaoysa-n/ir
title: IR (, InChI=1S/C6H16N2.2ClH.Pd/c1-7(2)5-6-8(3)4;;;/h5-6H2,1-4H3;2*1H;)

description: dataset for IR
      
      IR (ATR, ṽ) = 3024, 2917, 1740, 1558, 1540, 1465, 1458, 1402, 1279, 1242, 1205, 1123, 1105, 1064, 1047, 1009, 953, 807, 771, 526, 507, 421, 397 cm–1.
DOI: 10.14272/slodikzfxfilex-pynnrzrqsa-n.1
title: (5'~{S},8'~{R},9'~{S},10'~{S},13'~{S},14'~{S})-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene]-3'-one
title: InChI=1S/C21H32O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14,16-18H,3-13H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1

description: This dataset contains experimental data from a sample ((5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one, InChI=1S/C21H32O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14,16-18H,3-13H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/slodikzfxfilex-pynnrzrqsa-n/ir
title: IR ((5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one, InChI=1S/C21H32O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14,16-18H,3-13H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 2970, 2919, 2878, 2860, 2851, 1748, 1734, 1717, 1541, 1507, 1472, 1458, 1438, 1384, 1366, 1356, 1340, 1307, 1231, 1208, 1167, 1136, 1120, 1103, 1071, 1038, 1013, 983, 950, 914, 891, 834, 792, 754, 657, 623, 486, 445, 421, 398, 384 cm–1.
DOI: 10.14272/vlcduoxhfnuckk-uhfffaoysa-n.1
title: N,N'-dimethylcarbamimidothioic acid
title: InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

description: This dataset contains experimental data from a sample (N,N'-dimethylcarbamimidothioic acid, InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/vlcduoxhfnuckk-uhfffaoysa-n/ir
title: IR (N,N'-dimethylcarbamimidothioic acid, InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6))

description: dataset for IR
      
      IR (ATR, ṽ) = 3397, 3197, 3024, 2999, 2941, 2840, 1735, 1557, 1521, 1499, 1473, 1451, 1441, 1418, 1356, 1281, 1247, 1184, 1145, 1037, 1014, 721, 642, 609, 552, 527, 518, 443 cm–1.
DOI: 10.14272/vuvxxschobbuqk-hlybkjeqsa-n/ir
title: IR (, InChI=1S/C35H43Cl3N2O16/c1-6-14-49-32-26(40-34(46)35(36,37)38)29(28(50-19(3)42)24(54-32)17-48-16-22-10-8-7-9-11-22)56-33-31(52-21(5)44)30(51-20(4)43)27(23(53-33)15-39-47)55-25(45)13-12-18(2)41/h6-11,15,23-24,26-33,47H,1,12-14,16-17H2,2-5H3,(H,40,46)/b39-15+/t23?,24?,26?,27-,28-,29-,30+,31?,32-,33+/m1/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 3346, 2936, 2868, 1749, 1717, 1653, 1558, 1540, 1523, 1509, 1456, 1429, 1419, 1367, 1217, 1146, 1125, 1057, 1033, 956, 905, 839, 820, 755, 741, 698, 673, 660, 647, 630, 622, 602, 564, 489, 399 cm–1.
DOI: 10.14272/xxtkorqhkoyxih-uhfffaoysa-n.1
title: 4-(1,3-dioxolan-2-yl)benzaldehyde
title: InChI=1S/C10H10O3/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,7,10H,5-6H2

description: This dataset contains experimental data from a sample (4-(1,3-dioxolan-2-yl)benzaldehyde, InChI=1S/C10H10O3/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,7,10H,5-6H2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/xxtkorqhkoyxih-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (4-(1,3-dioxolan-2-yl)benzaldehyde)
title: InChI=1S/C10H10O3/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,7,10H,5-6H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3274, 3179, 2952, 2928, 2885, 2732, 1718, 1698, 1655, 1636, 1612, 1579, 1558, 1541, 1509, 1475, 1458, 1409, 1384, 1373, 1271, 1204, 1167, 1123, 1111, 1075, 1055, 1017, 989, 942, 885, 866, 827, 805, 755, 732, 707, 657, 629, 589, 567, 528, 507, 459, 419, 412, 399, 380 cm–1.
DOI: 10.14272/avpsdineznthqb-uhfffaoysa-n.1
title: C25H32O2
title: InChI=1S/C25H32O2/c1-6-7-8-12-19-14-23(26-5)22-17-21(25(3,4)27-24(22)15-19)16-20-13-10-9-11-18(20)2/h9-11,13-15,17H,6-8,12,16H2,1-5H3

description: This dataset contains experimental data from a sample (InChI=1S/C25H32O2/c1-6-7-8-12-19-14-23(26-5)22-17-21(25(3,4)27-24(22)15-19)16-20-13-10-9-11-18(20)2/h9-11,13-15,17H,6-8,12,16H2,1-5H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/avpsdineznthqb-uhfffaoysa-n/ir
title: IR (, InChI=1S/C25H32O2/c1-6-7-8-12-19-14-23(26-5)22-17-21(25(3,4)27-24(22)15-19)16-20-13-10-9-11-18(20)2/h9-11,13-15,17H,6-8,12,16H2,1-5H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3063, 3017, 2975, 2958, 2927, 2867, 2854, 2837, 2361, 2339, 1718, 1645, 1611, 1571, 1489, 1463, 1451, 1421, 1380, 1358, 1344, 1332, 1305, 1281, 1268, 1239, 1210, 1188, 1140, 1122, 1095, 1062, 1045, 1034, 1009, 992, 949, 933, 912, 875, 856, 839, 827, 786, 769, 747, 731, 681, 669, 656, 625, 589, 567, 552, 517, 499, 462, 449, 418, 405, 397, 385 cm–1.
DOI: 10.14272/fvhzcbqllflqag-lwqdqpmzsa-n.1
title: C44H26N8O8
title: 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: This dataset contains experimental data from a sample (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-).
      The datasets from the following experiments are available:
      
      IR