cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18419/darus-2790/1136
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1137
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1138
title: plot.dat_selalib_sg_800_0.txt

description: :unav
DOI: 10.18419/darus-2790/1139
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1140
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1141
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1142
title: plot.dat_selalib_sg_5100_0.txt

description: :unav
DOI: 10.18419/darus-2790/1143
title: plot.dat_selalib_sg_3500_0.txt

description: :unav
DOI: 10.18419/darus-2790/1144
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1145
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1146
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1147
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1148
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1149
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1150
title: plot.dat_selalib_sg_8900_0.txt

description: :unav
DOI: 10.18419/darus-2790/1151
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1152
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1153
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1154
title: plot.dat_selalib_sg_10600_0.txt

description: :unav
DOI: 10.18419/darus-2790/1155
title: plot.dat_selalib_sg_10000_0.txt

description: :unav
DOI: 10.18419/darus-2790/1156
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1157
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1158
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1159
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1160
title: plot.dat_selalib_sg_10800_0.txt

description: :unav
DOI: 10.18419/darus-2790/1161
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1162
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1163
title: plot.dat_selalib_sg_5700_0.txt

description: :unav
DOI: 10.18419/darus-2790/1164
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1165
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1166
title: plot.dat_selalib_sg_900_0.txt

description: :unav
DOI: 10.18419/darus-2790/1167
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1168
title: plot.dat_selalib_sg_7200_0.txt

description: :unav
DOI: 10.18419/darus-2790/1169
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.6084/m9.figshare.24591381
title: img2mol dataset

description: Dataset of hand drawn images of molecular depictions with instructions ready to train Img2Mol
DOI: 10.18419/darus-2790/1170
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1171
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1172
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1173
title: plot.dat_selalib_sg_9600_0.txt

description: :unav
DOI: 10.18419/darus-2790/1174
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1175
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1176
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1177
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1178
title: plot.dat_selalib_sg_7700_0.txt

description: :unav
DOI: 10.18419/darus-2790/1179
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1180
title: combined_vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1181
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1182
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1183
title: plot.dat_selalib_sg_100_0.txt

description: :unav
DOI: 10.18419/darus-2790/1184
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1185
title: plot.dat_selalib_sg_500_0.txt

description: :unav
DOI: 10.18419/darus-2790/1186
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1187
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1188
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1189
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1190
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1191
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1192
title: plot.dat_selalib_sg_1900_0.txt

description: :unav
DOI: 10.18419/darus-2790/1193
title: plot.dat_selalib_sg_8500_0.txt

description: :unav
DOI: 10.18419/darus-2790/1194
title: plot.dat_selalib_sg_9400_0.txt

description: :unav
DOI: 10.18419/darus-2790/1195
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1196
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1197
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1198
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1199
title: plot.dat_selalib_sg_2100_0.txt

description: :unav
DOI: 10.18419/darus-2790/1200
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1201
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1202
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1203
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1204
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1205
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1206
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1207
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1208
title: plot.dat_selalib_sg_11200_0.txt

description: :unav
DOI: 10.18419/darus-2790/1209
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1210
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1211
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1212
title: plot.dat_selalib_sg_9500_0.txt

description: :unav
DOI: 10.18419/darus-2790/1213
title: selalib_setenv.sh

description: :unav
DOI: 10.18419/darus-2790/1214
title: plot.dat_selalib_sg_3300_0.txt

description: :unav
DOI: 10.18419/darus-2790/1215
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1216
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1217
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1218
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1219
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1220
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1221
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1222
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1223
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1224
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1225
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1226
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1227
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1228
title: plot.dat_selalib_sg_3700_0.txt

description: :unav
DOI: 10.18419/darus-2790/1229
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1230
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.6084/m9.figshare.24591300
title: MolScribe dataset

description: MolScribe dataset of hand drawn images of molecular depictions with instructions ready to train MolScribe
DOI: 10.18419/darus-2790/1231
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1232
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1233
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1234
title: plot.dat_selalib_sg_8100_0.txt

description: :unav
DOI: 10.18419/darus-2790/1235
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1236
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1237
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1238
title: plot.dat_selalib_sg_9200_0.txt

description: :unav
DOI: 10.5281/zenodo.10841621
title: PhD Thesis

description: CUBIDES-CUBILLOS, SD. Taxonomia integrativa e análise dos processos de diversificação de populações naturais nos complexos Porthidium spp. e Bothrops atrox (Serpentes: Viperidae). 2024. XXX p. Tese de Doutorado do Programa de Pós-Graduação Interunidades em Biotecnologia (Universidade de São Paulo, Instituto Butantan e Instituto de Pesquisas Tecnológicas) – Instituto de Ciências Biomédicas, Universidade de São Paulo, São Paulo, 2024.
DOI: 10.18419/darus-2790/1239
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.5281/zenodo.10841620
title: PhD Thesis

description: CUBIDES-CUBILLOS, SD. Taxonomia integrativa e análise dos processos de diversificação de populações naturais nos complexos Porthidium spp. e Bothrops atrox (Serpentes: Viperidae). 2024. XXX p. Tese de Doutorado do Programa de Pós-Graduação Interunidades em Biotecnologia (Universidade de São Paulo, Instituto Butantan e Instituto de Pesquisas Tecnológicas) – Instituto de Ciências Biomédicas, Universidade de São Paulo, São Paulo, 2024.
DOI: 10.18419/darus-2790/1240
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1241
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1242
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1243
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1244
title: plot.dat_selalib_sg_3400_0.txt

description: :unav
DOI: 10.18419/darus-2790/1245
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1246
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1247
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1248
title: plot.dat_selalib_sg_4500_0.txt

description: :unav
DOI: 10.18419/darus-2790/1249
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1250
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1251
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1252
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1253
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1254
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1255
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1256
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1257
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1258
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1259
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1260
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1261
title: plot.dat_selalib_sg_11500_0.txt

description: :unav
DOI: 10.18419/darus-2790/1262
title: plot.dat_selalib_sg_2300_0.txt

description: :unav
DOI: 10.18419/darus-2790/1263
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1264
title: reffile_bsl_vpB_3d3v_cart_dd.dat

description: :unav
DOI: 10.18419/darus-2790/1265
title: plot.dat_selalib_sg_10300_0.txt

description: :unav
DOI: 10.18419/darus-2790/1266
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1267
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1268
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1269
title: plot.dat_selalib_sg_600_0.txt

description: :unav
DOI: 10.18419/darus-2790/1270
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1271
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1272
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1273
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1274
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1275
title: plot.dat_selalib_sg_8600_0.txt

description: :unav
DOI: 10.18419/darus-2790/1276
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1277
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1278
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1279
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1280
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1281
title: plot.dat_selalib_sg_6800_0.txt

description: :unav
DOI: 10.18419/darus-2790/1282
title: plot.dat_selalib_sg_5400_0.txt

description: :unav
DOI: 10.18419/darus-2790/1283
title: param.nml

description: :unav
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n.1
title: 1-ethynyl-4-fluoro-benzene
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H, and canonical SMILES descriptor[cheminf_000007]: C#Cc1ccc(cc1)F, and by the IUPAC name[cheminf_000107]: 1-ethynyl-4-fluorobenzene.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39756

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -110.09.
DOI: 10.18419/darus-2790/1284
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.18419/darus-2790/1285
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.50–7.46 (m, 2H), 7.04–6.99 (m, 2H), 3.05 (s, 1H).
DOI: 10.18419/darus-2790/1286
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 162.9 (d, J = 249.7 Hz, Cq), 134.2 (d, J = 8.5 Hz, CH, 2C), 118.3 (d, J = 3.1 Hz, Cq), 115.7 (d, J = 22.3 Hz, CH, 2C), 82.7 (Cq), 77.1 (CH).
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qxswhqgiekubas-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1-ethynyl-4-fluorobenzene)
title: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.18419/darus-2790/1287
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1288
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.6084/m9.figshare.24591495
title: chemgrapher dataset

description: Dataset with hand drawn images of molecular depictions and instructions ready to train Chemgrapher
DOI: 10.6084/m9.figshare.24591495.v1
title: chemgrapher dataset

description: Dataset with hand drawn images of molecular depictions and instructions ready to train Chemgrapher
DOI: 10.18419/darus-2790/1289
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1290
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1291
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1292
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1293
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1294
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1295
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1296
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1297
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1298
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1299
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1300
title: plot.dat_selalib_sg_5200_0.txt

description: :unav
DOI: 10.18419/darus-2790/1301
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1302
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1303
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1304
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1305
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1306
title: plot.dat_selalib_sg_3600_0.txt

description: :unav
DOI: 10.18419/darus-2790/1307
title: plot.dat_selalib_sg_4100_0.txt

description: :unav
DOI: 10.18419/darus-2790/1308
title: vp_B2_3d3v.dat

description: :unav
DOI: 10.18419/darus-2790/1309
title: param.nml

description: :unav
DOI: 10.18419/darus-2790/1310
title: vp_B2_3d3v.h5

description: :unav
DOI: 10.18419/darus-2790/1311
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1312
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1313
title: vp_B2_3d3vadd.dat

description: :unav
DOI: 10.18419/darus-2790/1314
title: plot.dat_selalib_sg_200_0.txt

description: :unav
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n.1
title: 2-ethynylpyridine
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H, and canonical SMILES descriptor[cheminf_000007]: C#Cc1ccccn1, and by the IUPAC name[cheminf_000107]: 2-ethynylpyridine.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39737

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.18419/darus-2790/1315
title: param.nml

description: :unav
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-ethynylpyridine)
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 150.1 (CH), 142.4 (Cq), 136.2 (CH), 127.5 (CH), 123.5 (CH), 82.8 (Cq), 77.2 (CH).
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-ethynylpyridine)
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-ethynylpyridine)
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.18419/darus-2790/1316
title: plot.dat_selalib_sg_6100_0.txt

description: :unav
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-ethynylpyridine)
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-ethynylpyridine)
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nhubnhmfxqnnmv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-ethynylpyridine)
title: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.56 (ddd, J = 4.9 Hz, J = 1.7 Hz, J = 1.0 Hz, 1H), 7.63 (td, J = 7.7 Hz, J = 1.8 Hz, 1H), 7.45 (dt, J = 7.8 Hz, J = 1.0 Hz, 1H), 7.23 (ddd, J = 7.6 Hz, J = 4.9 Hz, J = 1.2 Hz, 1H), 3.13 (s, 1H).
DOI: 10.18419/darus-2790/1317
title: plot.dat_selalib_sg_9100_0.txt

description: :unav