cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10022075
title: NMR data for 7,8-dimethoxy-2-methyl-1,2-dihydro-3H-cyclopenta[a]naphthalen-3-one , 3H-benz[e]inden-3-one, 1,2-dihydro-7,8-dimethoxy-2-methyl- , InChI=1S/C16H16O3/c1-9-6-13-11(16(9)17)5-4-10-7-14(18-2)15(19-3)8-12(10)13/h4-5,7-9H,6H2,1-3H3 (INChI), XEHDWQVRHCQCGU-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16O3/c1-9-6-13-11(16(9)17)5-4-10-7-14(18-2)15(19-3)8-12(10)13/h4-5,7-9H,6H2,1-3H3 (InChI with fixed H layer), O=C1c2ccc3cc(OC)c(OC)cc3c2CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017893
title: NMR data for 3-(2-furyl)-1-phenylhexane-1,5-dione , 1,5-hexanedione, 3-(2-furanyl)-1-phenyl- , InChI=1S/C16H16O3/c1-12(17)10-14(16-8-5-9-19-16)11-15(18)13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3 (INChI), JEGFAJGIWODYHV-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16O3/c1-12(17)10-14(16-8-5-9-19-16)11-15(18)13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3 (InChI with fixed H layer), O=C(c1ccccc1)CC(c2occc2)CC(=O)C (SMILES)
DOI: 10.6084/m9.figshare.14346659
title: PermeabilityNets: Data

description: Data for the paper "PermeabilityNets: Comparing Neural Network Architectures on a Sequence-to-Image Task in CFRP Manufacturing".
DOI: 10.18716/nmrshiftdb2/10017712
title: NMR data for methyl 6-(acetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(acetylamino)-3,3-dimethyl-7-oxo-, methyl ester, 4-oxide , InChI=1S/C11H16N2O5S/c1-5(14)12-6-8(15)13-7(10(16)18-4)11(2,3)19(17)9(6)13/h6-7,9H,1-4H3,(H,12,14) (INChI), BUASCXGMCGALSY-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16N2O5S/c1-5(14)12-6-8(15)13-7(10(16)18-4)11(2,3)19(17)9(6)13/h6-7,9H,1-4H3,(H,12,14)/f/h12H (InChI with fixed H layer), O=C(NC1C(=O)N2C(C(=O)OC)C(S(=O)C21)(C)C)C (SMILES)
DOI: 10.6084/m9.figshare.14346659.v2
title: PermeabilityNets: Data

description: Data for the paper "PermeabilityNets: Comparing Neural Network Architectures on a Sequence-to-Image Task in CFRP Manufacturing".
DOI: 10.6084/m9.figshare.14346659.v1
title: PermeabilityNets: Data

description: Data for the paper "PermeabilityNets: Comparing Neural Network Architectures on a Sequence-to-Image Task in CFRP Manufacturing".
DOI: 10.18716/nmrshiftdb2/10018426
title: NMR data for methyl 2'-oxo-1',2'-dihydrospiro[cyclohex-4-ene-1,3'-indole]-2-carboxylate , spiro[cyclohex-4-ene-1,3'-[3H]indole]-2-carboxylic acid, 1',2'-dihydro-2'-oxo-, methyl ester , InChI=1S/C15H15NO3/c1-19-13(17)11-7-4-5-9-15(11)10-6-2-3-8-12(10)16-14(15)18/h2-6,8,11H,7,9H2,1H3,(H,16,18) (INChI), DBDUUUQWJRZFHG-UHFFFAOYSA-N (InChI Key), InChI=1/C15H15NO3/c1-19-13(17)11-7-4-5-9-15(11)10-6-2-3-8-12(10)16-14(15)18/h2-6,8,11H,7,9H2,1H3,(H,16,18)/f/h16H (InChI with fixed H layer), O=C(OC)C1CC=CCC21C(=O)Nc3ccccc32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019023
title: NMR data for rel-(3aR,6R)-3-methyl-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de]-1,5-naphthyridin-6-ol , 1H-indolo[3,2,1-de][1,5]naphthyridin-6-ol, 2,3,3a,4,5,6-hexahydro-3-methyl-, (3aS,6S)- , InChI=1S/C15H18N2O/c1-16-9-8-11-10-4-2-3-5-12(10)17-14(18)7-6-13(16)15(11)17/h2-5,13-14,18H,6-9H2,1H3/t13-,14-/m0/s1 (INChI), KCLINVYVZHZNQZ-KBPBESRZSA-N (InChI Key), InChI=1/C15H18N2O/c1-16-9-8-11-10-4-2-3-5-12(10)17-14(18)7-6-13(16)15(11)17/h2-5,13-14,18H,6-9H2,1H3/t13-,14-/m0/s1 (InChI with fixed H layer), OC1n2c3ccccc3c4c2C(N(C)CC4)CC1 (SMILES), C([H])([H])([H])N1C([H])([H])C([H])([H])C2=C3C1([H])C([H])([H])C([H])([H])C([H])(N3C4=C2C([H])=C([H])C([H])=C4[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019345
title: NMR data for 2-(2,4-dinitrophenoxy)hexahydro-4H-1,3,2-benzodioxaphosphinine 2-oxide , 4H-1,3,2-benzodioxaphosphorin, 2-(2,4-dinitrophenoxy)hexahydro-, 2-oxide, (2S)- , InChI=1S/C13H15N2O8P/c16-14(17)10-5-6-13(11(7-10)15(18)19)23-24(20)21-8-9-3-1-2-4-12(9)22-24/h5-7,9,12H,1-4,8H2/t9?,12?,24-/m0/s1 (INChI), VYFPDFBDFSDDDF-KQXSAQAFSA-N (InChI Key), InChI=1/C13H15N2O8P/c16-14(17)10-5-6-13(11(7-10)15(18)19)23-24(20)21-8-9-3-1-2-4-12(9)22-24/h5-7,9,12H,1-4,8H2/t9?,12?,24-/m0/s1 (InChI with fixed H layer), O=[N+]([O-])c1ccc(OP2(=O)OCC3CCCCC3O2)c(c1)[N+](=O)[O-] (SMILES), C1([H])([H])C([H])([H])C([H])([H])C2([H])C([H])(C1([H])[H])C([H])([H])OP(=O)(O2)OC3=C([H])C([H])=C(C([H])=C3[N+](=O)[O-])[N+](=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018698
title: NMR data for 1'-acetyl-6-(diazoacetyl)spiro[cyclohex-3-ene-1,3'-indol]-2'(1'H)-one , spiro[cyclohex-3-ene-1,3'-[3H]indol]-2'(1'H)-one, 1'-acetyl-6-(diazoacetyl)- , InChI=1S/C17H15N3O3/c1-11(21)20-14-8-3-2-6-12(14)17(16(20)23)9-5-4-7-13(17)15(22)10-19-18/h2-6,8,10,13H,7,9H2,1H3 (INChI), UNSWXJWHTVUTCZ-UHFFFAOYSA-N (InChI Key), InChI=1/C17H15N3O3/c1-11(21)20-14-8-3-2-6-12(14)17(16(20)23)9-5-4-7-13(17)15(22)10-19-18/h2-6,8,10,13H,7,9H2,1H3 (InChI with fixed H layer), [N-]=[N+]=CC(=O)C1CC=CCC21C(=O)N(C(=O)C)c3ccccc32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023085
title: NMR data for 3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene] , 2,2'(1H,1'H)-spirobi[s-indacene], 3,3',5,5',6,6',7,7'-octahydro- , InChI=1S/C23H24/c1-3-15-7-19-11-23(12-20(19)8-16(15)4-1)13-21-9-17-5-2-6-18(17)10-22(21)14-23/h7-10H,1-6,11-14H2 (INChI), PFOPOFJHFGIQMY-UHFFFAOYSA-N (InChI Key), InChI=1/C23H24/c1-3-15-7-19-11-23(12-20(19)8-16(15)4-1)13-21-9-17-5-2-6-18(17)10-22(21)14-23/h7-10H,1-6,11-14H2 (InChI with fixed H layer), c1c2c(cc3c1CC4(C3)Cc5cc6c(cc5C4)CCC6)CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018142
title: NMR data for 6H-naphtho[1,2,3-ij]-2,7-naphthyridin-7-yl beta-glucopyranoside , beta-D-glucopyranoside, 6H-naphtho[1,2,3-ij][2,7]naphthyridin-7-yl , InChI=1S/C21H20N2O6/c24-9-13-17(25)18(26)19(27)21(28-13)29-20-12-4-2-1-3-11(12)15-14-10(5-7-22-15)6-8-23-16(14)20/h1-8,13,17-19,21,23-27H,9H2/t13-,17-,18+,19-,21+/m1/s1 (INChI), FUADXHDEKVHXKW-FFYOZGDPSA-N (InChI Key), InChI=1/C21H20N2O6/c24-9-13-17(25)18(26)19(27)21(28-13)29-20-12-4-2-1-3-11(12)15-14-10(5-7-22-15)6-8-23-16(14)20/h1-8,13,17-19,21,23-27H,9H2/t13-,17-,18+,19-,21+/m1/s1 (InChI with fixed H layer), OCC1OC(Oc2c3ccccc3c4nccc5C=CNc2c54)C(O)C(O)C1O (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])C(=C3C4=C(C([H])=C([H])N=C24)C([H])=C([H])N3[H])OC5([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O5)O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023238
title: NMR data for rel-(3a'R,4'S,7'R,7a'S)-hexahydro-3'H-spiro[cyclopentane-1,1'-[2,8]dioxa[4,7]epoxy[2]benzofuran]-3'-one , InChI=1S/C12H16O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h7-10H,1-6H2/t7-,8+,9-,10+/m1/s1 (INChI), OQADPUQHSUHQHJ-RGOKHQFPSA-N (InChI Key), InChI=1/C12H16O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h7-10H,1-6H2/t7-,8+,9-,10+/m1/s1 (InChI with fixed H layer), O=C1OC2(CCCC2)C3C4OC(CC4)C13 (SMILES), C1([H])([H])C([H])([H])C([H])([H])C2(C1([H])[H])C3([H])C4([H])C([H])([H])C([H])([H])C([H])(C3([H])C(=O)O2)O4 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018489
title: NMR data for N-[1,4-diacetyl-5-(2-bromophenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]acetamide , acetamide, N-[1,4-diacetyl-5-(2-bromophenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]- , InChI=1S/C14H15BrN4O3/c1-8(20)16-14-17-19(10(3)22)13(18(14)9(2)21)11-6-4-5-7-12(11)15/h4-7,13H,1-3H3,(H,16,17,20) (INChI), NSRFGWJHDGDFBO-UHFFFAOYSA-N (InChI Key), InChI=1/C14H15BrN4O3/c1-8(20)16-14-17-19(10(3)22)13(18(14)9(2)21)11-6-4-5-7-12(11)15/h4-7,13H,1-3H3,(H,16,17,20)/f/h16H (InChI with fixed H layer), O=C(NC1=NN(C(=O)C)C(c2ccccc2Br)N1C(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018214
title: NMR data for 3-(1H-imidazol-4-ylmethyl)-6-(2-thienylmethyl)piperazine-2,5-dione , 2,5-piperazinedione, 3-(1H-imidazol-4-ylmethyl)-6-(2-thienylmethyl)- , InChI=1S/C13H14N4O2S/c18-12-10(4-8-6-14-7-15-8)16-13(19)11(17-12)5-9-2-1-3-20-9/h1-3,6-7,10-11H,4-5H2,(H,14,15)(H,16,19)(H,17,18) (INChI), WOXUAUJIGWCZTD-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14N4O2S/c18-12-10(4-8-6-14-7-15-8)16-13(19)11(17-12)5-9-2-1-3-20-9/h1-3,6-7,10-11H,4-5H2,(H,14,15)(H,16,19)(H,17,18)/f/h14,16-17H (InChI with fixed H layer), O=C1NC(C(=O)NC1Cc2nc[nH]c2)Cc3sccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023665
title: NMR data for 1-(1-chloroethyl)-1H-1,2,3-benzotriazole , 1H-1,2,3-benzotriazole, 1-(1-chloroethyl)- , InChI=1S/C8H8ClN3/c1-6(9)12-8-5-3-2-4-7(8)10-11-12/h2-6H,1H3 (INChI), OREVAARAKRKPHY-UHFFFAOYSA-N (InChI Key), InChI=1/C8H8ClN3/c1-6(9)12-8-5-3-2-4-7(8)10-11-12/h2-6H,1H3 (InChI with fixed H layer), ClC(n1nnc2ccccc21)C (SMILES)
DOI: 10.5281/zenodo.3945462
title: ODP Leg 164, Hole 994C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.18716/nmrshiftdb2/10021953
title: NMR data for 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-pyrimidin-5-ylpropanoic acid , 5-pyrimidinepropanoic acid, beta-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- , InChI=1S/C22H19N3O4/c26-21(27)9-20(14-10-23-13-24-11-14)25-22(28)29-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,10-11,13,19-20H,9,12H2,(H,25,28)(H,26,27) (INChI), LYVBFCNDWDOABW-UHFFFAOYSA-N (InChI Key), InChI=1/C22H19N3O4/c26-21(27)9-20(14-10-23-13-24-11-14)25-22(28)29-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,10-11,13,19-20H,9,12H2,(H,25,28)(H,26,27)/f/h25-26H (InChI with fixed H layer), O=C(O)CC(NC(=O)OCC1c2ccccc2-c3ccccc31)c4cncnc4 (SMILES)
DOI: 10.5281/zenodo.3945461
title: ODP Leg 164, Hole 994C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.18716/nmrshiftdb2/10019301
title: NMR data for N,N,2-trimethyl-3-oxo-3-pyridin-2-ylpropanamide , 2-pyridinepropanamide, N,N,alpha-trimethyl-beta-oxo- , InChI=1S/C11H14N2O2/c1-8(11(15)13(2)3)10(14)9-6-4-5-7-12-9/h4-8H,1-3H3 (INChI), NHMOMUDYLLIHEE-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14N2O2/c1-8(11(15)13(2)3)10(14)9-6-4-5-7-12-9/h4-8H,1-3H3 (InChI with fixed H layer), O=C(c1ncccc1)C(C(=O)N(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019072
title: NMR data for methyl 7-hydroxy-5,10,11,12-tetrahydrobenzo[a]heptalene-6-carboxylate , benzo[a]heptalene-6-carboxylic acid, 5,10,11,12-tetrahydro-7-hydroxy-, methyl ester , InChI=1S/C18H18O3/c1-21-18(20)16-11-12-7-5-6-8-13(12)14-9-3-2-4-10-15(14)17(16)19/h4-8,10,19H,2-3,9,11H2,1H3 (INChI), NUHOXYZKRDKQRN-UHFFFAOYSA-N (InChI Key), InChI=1/C18H18O3/c1-21-18(20)16-11-12-7-5-6-8-13(12)14-9-3-2-4-10-15(14)17(16)19/h4-8,10,19H,2-3,9,11H2,1H3 (InChI with fixed H layer), O=C(OC)C1=C(O)C=2C=CCCCC2c3ccccc3C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023456
title: NMR data for rel-(1R,4aS,8aR)-8-methyldecahydronaphthalen-1-ol , 1-naphthalenol, decahydro-8-methyl-, (1R,4aS,8aR)- , InChI=1S/C11H20O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h8-12H,2-7H2,1H3/t8?,9-,10?,11+/m0/s1 (INChI), DSJQRKHLOHUSLK-QONHTCSSSA-N (InChI Key), InChI=1/C11H20O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h8-12H,2-7H2,1H3/t8?,9-,10?,11+/m0/s1 (InChI with fixed H layer), OC1CCCC2CCCC(C)C12 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C12[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018949
title: NMR data for 6-methyl-3-phenylpyrazolo[1,5-a]pyrido[3,4-e]pyrimidine , pyrazolo[1,5-a]pyrido[3,4-e]pyrimidine, 6-methyl-3-phenyl- , InChI=1S/C16H12N4/c1-11-13-9-18-16-14(12-5-3-2-4-6-12)10-19-20(16)15(13)7-8-17-11/h2-10H,1H3 (INChI), HBDFTICVXLCBSR-UHFFFAOYSA-N (InChI Key), InChI=1/C16H12N4/c1-11-13-9-18-16-14(12-5-3-2-4-6-12)10-19-20(16)15(13)7-8-17-11/h2-10H,1H3 (InChI with fixed H layer), n1ccc2c(cnc3c(cnn32)-c4ccccc4)c1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016290
title: NMR data for 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one , bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl- , InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 (INChI), DCSCXTJOXBUFGB-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 (InChI with fixed H layer), O=C1C=C(C)C2CC1C2(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023284
title: NMR data for 7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-one , 5H-cyclopenta[c]pyridin-5-one, 6,7-dihydro-7-methyl- , InChI=1S/C9H9NO/c1-6-4-9(11)7-2-3-10-5-8(6)7/h2-3,5-6H,4H2,1H3 (INChI), FPGXBNAQBBCGLH-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9NO/c1-6-4-9(11)7-2-3-10-5-8(6)7/h2-3,5-6H,4H2,1H3 (InChI with fixed H layer), O=C1c2ccncc2C(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018325
title: NMR data for 5-(1,3-dihydroxy-2-oxopropyl)dihydrofuran-2(3H)-one , 2(3H)-furanone, 5-(1,3-dihydroxy-2-oxopropyl)dihydro- , InChI=1S/C7H10O5/c8-3-4(9)7(11)5-1-2-6(10)12-5/h5,7-8,11H,1-3H2 (INChI), YHQBZXIFIXWPHF-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10O5/c8-3-4(9)7(11)5-1-2-6(10)12-5/h5,7-8,11H,1-3H2 (InChI with fixed H layer), O=C1OC(CC1)C(O)C(=O)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10022938
title: NMR data for rel-(5R,8R)-5-isopropyl-8-methyl-3-phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine , 5H-oxazolo[3,2-a]pyridine, hexahydro-8-methyl-5-(1-methylethyl)-3-phenyl-, (5R,8R)- , InChI=1S/C17H25NO/c1-12(2)15-10-9-13(3)17-18(15)16(11-19-17)14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3/t13-,15-,16?,17?/m1/s1 (INChI), PFZSXANCVONQSD-PMRDFSHISA-N (InChI Key), InChI=1/C17H25NO/c1-12(2)15-10-9-13(3)17-18(15)16(11-19-17)14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3/t13-,15-,16?,17?/m1/s1 (InChI with fixed H layer), O1CC(c2ccccc2)N3C1C(C)CCC3C(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C2([H])N1C([H])(C([H])([H])O2)C3=C([H])C([H])=C([H])C([H])=C3[H] (chiral SMILES)
DOI: 10.6084/m9.figshare.14346674
title: PermeabilityNets: Checkpoints

description: Checkpoints for reproducing results from "PermeabilityNets: Comparing Neural Network Architectures on a Sequence-to-Image Task in CFRP Manufacturing"
DOI: 10.18716/nmrshiftdb2/10019333
title: NMR data for (3alpha,14beta)-14,15-dihydro-14,21-epoxyeburnamenine , eburnamenine, 14,21-epoxy-14,15-dihydro-, (3alpha,14beta)- , InChI=1S/C19H22N2O/c1-2-5-15-13(4-1)14-6-10-20-9-3-7-19-8-11-22-16(12-19)21(15)17(14)18(19)20/h1-2,4-5,16,18H,3,6-12H2/t16-,18-,19+/m1/s1 (INChI), JWJLMBUDXBZVLW-QRQLOZEOSA-N (InChI Key), InChI=1/C19H22N2O/c1-2-5-15-13(4-1)14-6-10-20-9-3-7-19-8-11-22-16(12-19)21(15)17(14)18(19)20/h1-2,4-5,16,18H,3,6-12H2/t16-,18-,19+/m1/s1 (InChI with fixed H layer), O1CCC23CCCN4CCc5c6ccccc6n(c5C42)C1C3 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])N3C4([H])C([H])([H])C5(C([H])([H])C([H])([H])C([H])([H])N6C([H])([H])C([H])([H])C2=C3C56[H])C([H])([H])C([H])([H])O4 (chiral SMILES)
DOI: 10.6084/m9.figshare.14346674.v2
title: PermeabilityNets: Checkpoints

description: Checkpoints for reproducing results from "PermeabilityNets: Comparing Neural Network Architectures on a Sequence-to-Image Task in CFRP Manufacturing"
DOI: 10.5281/zenodo.3945464
title: ODP Leg 164, Hole 994D - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.6084/m9.figshare.14346674.v1
title: PermeabilityNets: Checkpoints

description: Checkpoints for reproducing results from "PermeabilityNets: Comparing Neural Network Architectures on a Sequence-to-Image Task in CFRP Manufacturing"
DOI: 10.18716/nmrshiftdb2/10016501
title: NMR data for (1Z)-cyclooct-1-en-5-yne , 1-cycloocten-5-yne, (1Z)- , InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-2H,3-6H2/b2-1- (INChI), TZIKXLXKOIRQBI-UPHRSURJSA-N (InChI Key), InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-2H,3-6H2/b2-1- (InChI with fixed H layer), C1#CCCC=CCC1 (SMILES), C1([H])=C([H])C([H])([H])C([H])([H])C#CC([H])([H])C1([H])[H] (chiral SMILES)
DOI: 10.5281/zenodo.3945463
title: ODP Leg 164, Hole 994D - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.18716/nmrshiftdb2/10017972
title: NMR data for methyl 2-{[bis(trimethylsilyl)amino]methyl}cycloprop-2-ene-1-carboxylate , 2-cyclopropene-1-carboxylic acid, 2-[[bis(trimethylsilyl)amino]methyl]-, methyl ester , InChI=1S/C12H25NO2Si2/c1-15-12(14)11-8-10(11)9-13(16(2,3)4)17(5,6)7/h8,11H,9H2,1-7H3 (INChI), OWNPOUANLQPACR-UHFFFAOYSA-N (InChI Key), InChI=1/C12H25NO2Si2/c1-15-12(14)11-8-10(11)9-13(16(2,3)4)17(5,6)7/h8,11H,9H2,1-7H3 (InChI with fixed H layer), O=C(OC)C1C=C1CN([Si](C)(C)C)[Si](C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018128
title: NMR data for 1-(3,5-di-O-acetyl-2-S-methyl-2-thiopentofuranosyl)pyrimidine-2,4(1H,3H)-dione , 2,4(1H,3H)-pyrimidinedione, 1-(3,5-di-O-acetyl-2-S-methyl-2-thiopentofuranosyl)- , InChI=1S/C14H18N2O7S/c1-7(17)21-6-9-11(22-8(2)18)12(24-3)13(23-9)16-5-4-10(19)15-14(16)20/h4-5,9,11-13H,6H2,1-3H3,(H,15,19,20) (INChI), ZXNMGYHLPJGPBK-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18N2O7S/c1-7(17)21-6-9-11(22-8(2)18)12(24-3)13(23-9)16-5-4-10(19)15-14(16)20/h4-5,9,11-13H,6H2,1-3H3,(H,15,19,20)/f/h15H (InChI with fixed H layer), O=C(OCC1OC(N2C=CC(=O)NC2=O)C(SC)C1OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016309
title: NMR data for 3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane , 8-azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl- , InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1 (INChI), RKUNBYITZUJHSG-UHFFFAOYSA-O (InChI Key), InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/fC17H24NO3/h18H/q+1 (InChI with fixed H layer), O=C(OC1CC2CCC(C1)[NH+]2C)C(c3ccccc3)CO (SMILES), C([H])([H])([H])[N+]1([H])C2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])(C2([H])[H])OC(=O)C([H])(C([H])([H])O[H])C3=C([H])C([H])=C([H])C([H])=C3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018161
title: NMR data for 7-bromo-2-methyl-3-[(methylsulfinyl)methyl]-2,3-dihydro-1H-2,4,10b-triazafluoranthen-8-ol , 1H-2,4,10b-triazafluoranthen-8-ol, 7-bromo-2,3-dihydro-2-methyl-3-[(methylsulfinyl)methyl]- , InChI=1S/C16H16BrN3O2S/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-23(2)22/h3-6,11,21H,7-8H2,1-2H3 (INChI), FKKGARBPUIRMFS-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16BrN3O2S/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-23(2)22/h3-6,11,21H,7-8H2,1-2H3 (InChI with fixed H layer), O=S(C)CC1c2nccc3c4c(Br)c(O)ccc4n(c32)CN1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10015781
title: NMR data for 3-methylcyclopentanone , cyclopentanone, 3-methyl- , InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3 (INChI), AOKRXIIIYJGNNU-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3 (InChI with fixed H layer), O=C1CCC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022939
title: NMR data for rel-(5R,8S)-5-isopropyl-8-methyl-3-phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine , 5H-oxazolo[3,2-a]pyridine, hexahydro-8-methyl-5-(1-methylethyl)-3-phenyl-, (5R,8S)- , InChI=1S/C17H25NO/c1-12(2)15-10-9-13(3)17-18(15)16(11-19-17)14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3/t13-,15+,16?,17?/m0/s1 (INChI), PFZSXANCVONQSD-DFULUXCASA-N (InChI Key), InChI=1/C17H25NO/c1-12(2)15-10-9-13(3)17-18(15)16(11-19-17)14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3/t13-,15+,16?,17?/m0/s1 (InChI with fixed H layer), O1CC(c2ccccc2)N3C1C(C)CCC3C(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C2([H])N1C([H])(C([H])([H])O2)C3=C([H])C([H])=C([H])C([H])=C3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017883
title: NMR data for (4E)-1-(2-furyl)-3-hydroxy-5-phenylpent-4-en-1-one , 4-penten-1-one, 1-(2-furanyl)-3-hydroxy-5-phenyl-, (4E)- , InChI=1S/C15H14O3/c16-13(9-8-12-5-2-1-3-6-12)11-14(17)15-7-4-10-18-15/h1-10,13,16H,11H2/b9-8+ (INChI), NFXRMIBJQUGEKS-CMDGGOBGSA-N (InChI Key), InChI=1/C15H14O3/c16-13(9-8-12-5-2-1-3-6-12)11-14(17)15-7-4-10-18-15/h1-10,13,16H,11H2/b9-8+ (InChI with fixed H layer), O=C(c1occc1)CC(O)C=Cc2ccccc2 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])=C([H])C([H])(C([H])([H])C(=O)C2=C([H])C([H])=C([H])O2)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018633
title: NMR data for 12-methoxy-7-oxopodocarpa-8,11,13-trien-13-yl acetate , 9(1H)-phenanthrenone, 7-(acetyloxy)-2,3,4,4a,10,10a-hexahydro-6-methoxy-1,1,4a-trimethyl- , InChI=1S/C20H26O4/c1-12(21)24-17-9-13-14(10-16(17)23-5)20(4)8-6-7-19(2,3)18(20)11-15(13)22/h9-10,18H,6-8,11H2,1-5H3 (INChI), XLHSTBKVLOWFFR-UHFFFAOYSA-N (InChI Key), InChI=1/C20H26O4/c1-12(21)24-17-9-13-14(10-16(17)23-5)20(4)8-6-7-19(2,3)18(20)11-15(13)22/h9-10,18H,6-8,11H2,1-5H3 (InChI with fixed H layer), O=C(Oc1cc2C(=O)CC3C(c2cc1OC)(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018457
title: NMR data for methyl 5-bromo-3-(1-cyano-2-methoxy-2-oxoethyl)-3-methyl-2-oxoindoline-1-carboxylate , 1H-indole-3-acetic acid, 5-bromo-alpha-cyano-2,3-dihydro-1-(methoxycarbonyl)-3-methyl-2-oxo-, methyl ester , InChI=1S/C15H13BrN2O5/c1-15(10(7-17)12(19)22-2)9-6-8(16)4-5-11(9)18(13(15)20)14(21)23-3/h4-6,10H,1-3H3 (INChI), BNBJXDWMJLMULT-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13BrN2O5/c1-15(10(7-17)12(19)22-2)9-6-8(16)4-5-11(9)18(13(15)20)14(21)23-3/h4-6,10H,1-3H3 (InChI with fixed H layer), N#CC(C(=O)OC)C1(C(=O)N(C(=O)OC)c2ccc(Br)cc21)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021986
title: NMR data for 3,3,8a-trimethyl-3,4,8,8a-tetrahydronaphthalene-1,6(2H,7H)-dione , 1,6(2H,7H)-naphthalenedione, 3,4,8,8a-tetrahydro-3,3,8a-trimethyl- , InChI=1S/C13H18O2/c1-12(2)7-9-6-10(14)4-5-13(9,3)11(15)8-12/h6H,4-5,7-8H2,1-3H3 (INChI), UQZLLFANGCIPNO-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18O2/c1-12(2)7-9-6-10(14)4-5-13(9,3)11(15)8-12/h6H,4-5,7-8H2,1-3H3 (InChI with fixed H layer), O=C1C=C2CC(C)(C)CC(=O)C2(C)CC1 (SMILES)
DOI: 10.5281/zenodo.3945466
title: ODP Leg 164, Hole 995B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.18716/nmrshiftdb2/10018401
title: NMR data for methyl 3-methoxy-2-methyl-4-phenylbutanoate , benzenebutanoic acid, beta-methoxy-alpha-methyl-, methyl ester , InChI=1S/C13H18O3/c1-10(13(14)16-3)12(15-2)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3 (INChI), WLTDSINWYSEBDG-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18O3/c1-10(13(14)16-3)12(15-2)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3 (InChI with fixed H layer), O=C(OC)C(C)C(OC)Cc1ccccc1 (SMILES)
DOI: 10.5281/zenodo.3945465
title: ODP Leg 164, Hole 995B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise