niccogreek/nmr-processing-artifacts · Datasets at Hugging Face

record_id stringlengths 14 40	source stringclasses 4 values	smiles stringlengths 1 628 ⌀	smiles_canonical stringlengths 1 628 ⌀	molecular_formula stringlengths 2 19 ⌀	nmr_frequency stringclasses 453 values	nmr_solvent stringclasses 17 values	atoms listlengths 1 188 ⌀	h_nmr_peaks listlengths 0 878 ⌀	c_nmr_peaks listlengths 0 343 ⌀
nmrpeak-mst-nmr:train:0	NMRPeak-MST-NMR	COCOCc1cc(Oc2ccccc2)ccc1Br	COCOCc1cc(Oc2ccccc2)ccc1Br	C15H15BrO3	null	null	[ "C", "O", "C", "O", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br" ]	[ { "shift": 7.4637724807363055, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 8.666748046875 ], "range_min": 7.440506578119967, "range_max": 7.48997823449436, "range_half_span": 0.02473582818719633, "equivalence_class": null, "member_s...	[ { "shift": 157.71088032114463, "integral": 0.0009437164088464, "intensity": 0.0502857999543163, "width": 0.0119377299977882 }, { "shift": 156.88300408749947, "integral": 0.0009437186350086, "intensity": 0.0502858833262526, "width": 0.0119377299977882 }, { "shift": 136.426...
nmrpeak-mst-nmr:train:1	NMRPeak-MST-NMR	CC(C)(C)c1ccc(Oc2ccc(C=O)cc2)cc1	CC(C)(C)c1ccc(Oc2ccc(C=O)cc2)cc1	C17H18O2	null	null	[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C" ]	[ { "shift": 9.86497838125023, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.85471200943074, "range_max": 9.87524475306972, "range_half_span": 0.010266371819490416, "equivalence_class": null, "member_shifts": null }, { "s...	[ { "shift": 190.86789574331084, "integral": 0.0016043247105754, "intensity": 0.0854868885529501, "width": 0.0119374885915274 }, { "shift": 160.69428684054793, "integral": 0.0009437203389106, "intensity": 0.0502864016581623, "width": 0.0119374885915274 }, { "shift": 157.464...
nmrpeak-mst-nmr:train:10	NMRPeak-MST-NMR	CC(=O)NCCCCCCCO	CC(=O)NCCCCCCCO	C9H19NO2	null	null	[ "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "O" ]	[ { "shift": 6.179232938715487, "integration": 1, "multiplicity_raw": "t", "multiplicity": "t", "j_values": [ 5.2196044921875 ], "range_min": 6.152140395140959, "range_max": 6.20618476962059, "range_half_span": 0.02702218723981531, "equivalence_class": null, "member_s...	[ { "shift": 170.59637331255718, "integral": 0.0009439956264376, "intensity": 0.0502424658334107, "width": 0.0119613213812261 }, { "shift": 62.80078353539622, "integral": 0.0022655894958807, "intensity": 0.1205819175973109, "width": 0.0119613213812261 }, { "shift": 40.28979...
nmrpeak-mst-nmr:train:100	NMRPeak-MST-NMR	COCc1c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)oc2ccccc12	COCc1c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)oc2ccccc12	C26H31N3O5	null	null	[ "C", "O", "C", "C", "C", "C", "O", "N", "C", "C", "C", "C", "N", "C", "C", "N", "C", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 9.134343396956757, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.11643498149249, "range_max": 9.152251812421024, "range_half_span": 0.017908415464266803, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 159.97323334672797, "integral": 0.0009437196758165, "intensity": 0.0502871731289906, "width": 0.0119370783876232 }, { "shift": 154.8171286012375, "integral": 0.0009437123599257, "intensity": 0.0502869227396135, "width": 0.0119370783876232 }, { "shift": 154.1094...
nmrpeak-mst-nmr:train:1000	NMRPeak-MST-NMR	CN1CCN(c2nc3ncccc3n3cnnc23)CC1	CN1CCN(c2nc3ncccc3n3cnnc23)CC1	C13H15N7	null	null	[ "C", "N", "C", "C", "N", "C", "N", "C", "N", "C", "C", "C", "C", "N", "C", "N", "N", "C", "C", "C" ]	[ { "shift": 9.16800542202169, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.154274937011571, "range_max": 9.181735907031806, "range_half_span": 0.0137304850101172, "equivalence_class": null, "member_shifts": null }, { "s...	[ { "shift": 148.34481509718674, "integral": 0.0009437183754657, "intensity": 0.0502875799840707, "width": 0.0119368465445456 }, { "shift": 146.88935526706865, "integral": 0.0016043222015736, "intensity": 0.0854889184609407, "width": 0.0119368465445456 }, { "shift": 143.869...
nmrpeak-mst-nmr:train:10000	NMRPeak-MST-NMR	Cc1ccc(N)c2ccccc12	Cc1ccc(N)c2ccccc12	C11H11N	null	null	[ "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 7.913412287793072, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.881536890248802, "range_max": 7.945777244244908, "range_half_span": 0.03212017699805303, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 143.23836626784257, "integral": 0.0009466408870424, "intensity": 0.0502156114318378, "width": 0.0119762838716048 }, { "shift": 133.94097280309995, "integral": 0.0009466413229234, "intensity": 0.0502156317309963, "width": 0.0119762838716048 }, { "shift": 128.712...
nmrpeak-mst-nmr:train:100000	NMRPeak-MST-NMR	CC(C#N)c1ccc2c(=O)c3ccccc3ccc2c1	CC(C#N)c1ccc2c(=O)c3ccccc3ccc2c1	C18H13NO	null	null	[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 7.958786402409108, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.934384654362958, "range_max": 7.982889285430707, "range_half_span": 0.024252315533874302, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 198.1203967578705, "integral": 0.0009437294157527, "intensity": 0.0502779550520046, "width": 0.0119420161313719 }, { "shift": 140.93780261966566, "integral": 0.0009437293432236, "intensity": 0.050277952371928, "width": 0.0119420161313719 }, { "shift": 138.66018...
nmrpeak-mst-nmr:train:100001	NMRPeak-MST-NMR	O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCNCC1	O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCNCC1	C13H16F3N3O2	null	null	[ "O", "C", "N", "C", "C", "C", "C", "O", "C", "F", "F", "F", "C", "C", "N", "C", "C", "C", "N", "C", "C" ]	[ { "shift": 7.531161454508037, "integration": 3, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.504983917469187, "range_max": 7.565885899298515, "range_half_span": 0.03045099091466419, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 157.4744040709139, "integral": 0.0009470750196844, "intensity": 0.0501725140966965, "width": 0.0120009069214246 }, { "shift": 144.3904655021635, "integral": 0.000122167709739, "intensity": 0.0064807085059462, "width": 0.0120009069214246 }, { "shift": 144.352322...
nmrpeak-mst-nmr:train:100002	NMRPeak-MST-NMR	CCn1c(=N)c(-c2c(C)cc(F)cc2C)cc2cnc(Cl)cc21	CCn1c(=N)c(-c2c(C)cc(F)cc2C)cc2cnc(Cl)cc21	C18H17ClFN3	null	null	[ "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "F", "C", "C", "C", "C", "C", "C", "N", "C", "Cl", "C", "C" ]	[ { "shift": 9.475257627593011, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.457262234394957, "range_max": 9.493253020791068, "range_half_span": 0.01799539319805543, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 163.30575362191493, "integral": 0.0004737689775723, "intensity": 0.0250529729599047, "width": 0.0120389184604811 }, { "shift": 161.3333480444137, "integral": 0.0004737867012194, "intensity": 0.0250539101889609, "width": 0.0120389184604811 }, { "shift": 150.2504...
nmrpeak-mst-nmr:train:100003	NMRPeak-MST-NMR	COC(=O)c1ccc(-c2nc3nccc(-c4cccc(CN5CCOCC5)c4)c3[nH]2)cc1	COC(=O)c1ccc(-c2nc3nccc(-c4cccc(CN5CCOCC5)c4)c3[nH]2)cc1	C25H24N4O3	null	null	[ "C", "O", "C", "O", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "C", "C", "C", "C", "N", "C", "C" ]	[ { "shift": 8.573943563304292, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 5.494140625 ], "range_min": 8.553579039970469, "range_max": 8.594439156984986, "range_half_span": 0.020430058507258764, "equivalence_class": null, "member_shi...	[ { "shift": 166.83659438049588, "integral": 0.0009437428020358, "intensity": 0.0502678108057395, "width": 0.0119474899087904 }, { "shift": 153.65161620778773, "integral": 0.0009437427423415, "intensity": 0.0502678070855109, "width": 0.0119474899087904 }, { "shift": 149.403...
nmrpeak-mst-nmr:train:100004	NMRPeak-MST-NMR	COC(=O)COc1ccccc1CCl	COC(=O)COc1ccccc1CCl	C10H11ClO3	null	null	[ "C", "O", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "Cl" ]	[ { "shift": 7.3635826906329, "integration": 1, "multiplicity_raw": "ddt", "multiplicity": "ddt", "j_values": [ 0.8857421875, 1.888671875, 7.688232421875 ], "range_min": 7.335055943561418, "range_max": 7.393044367951119, "range_half_span": 0.028994212194850544, ...	[ { "shift": 169.0455360361666, "integral": 0.0009437196810536, "intensity": 0.0502869873678613, "width": 0.0119371752445592 }, { "shift": 157.3293705360547, "integral": 0.000943719682197, "intensity": 0.0502869873829996, "width": 0.0119371752445592 }, { "shift": 130.610332...
nmrpeak-mst-nmr:train:100005	NMRPeak-MST-NMR	CC(=O)CCC1=C(CCC(C)=O)C(=O)c2ccccc2C1=O	CC(=O)CCC1=C(CCC(C)=O)C(=O)c2ccccc2C1=O	C18H18O4	null	null	[ "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O" ]	[ { "shift": 8.071494604192907, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 8.036362766011422, "range_max": 8.107497497447753, "range_half_span": 0.03556736571816543, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 208.0510964637615, "integral": 0.0018874362952662, "intensity": 0.1005770441355655, "width": 0.011936357011608 }, { "shift": 188.28698204717745, "integral": 0.0018874358985844, "intensity": 0.1005770336621642, "width": 0.011936357011608 }, { "shift": 138.206192...
nmrpeak-mst-nmr:train:100006	NMRPeak-MST-NMR	CC(C)N(c1ccccc1)c1nc(=O)c2cccnc2s1	CC(C)N(c1ccccc1)c1nc(=O)c2cccnc2s1	C16H15N3OS	null	null	[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "N", "C", "S" ]	[ { "shift": 8.553191457891648, "integration": 1, "multiplicity_raw": "dd", "multiplicity": "dd", "j_values": [ 2.101806640625, 3.931884765625 ], "range_min": 8.538624419305581, "range_max": 8.568030703560586, "range_half_span": 0.014703142127502566, "equivalence_cl...	[ { "shift": 166.85566986975036, "integral": 0.0009437189334777, "intensity": 0.0502880872598072, "width": 0.0119365956276063 }, { "shift": 162.66859997838833, "integral": 0.0009437200816651, "intensity": 0.0502881274880419, "width": 0.0119365956276063 }, { "shift": 158.193...
nmrpeak-mst-nmr:train:100007	NMRPeak-MST-NMR	Nc1nc(N)c2c(n1)CCC(Oc1cccc(C(F)(F)F)c1)C2	Nc1nc(N)c2c(n1)CCC(Oc1cccc(C(F)(F)F)c1)C2	C15H15F3N4O	null	null	[ "N", "C", "N", "C", "N", "C", "C", "N", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "F", "F", "F", "C", "C" ]	[ { "shift": 7.40562339452507, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.348667160033058, "range_max": 7.459190318027457, "range_half_span": 0.055261578997199745, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 161.27424204971462, "integral": 0.0009469599293882, "intensity": 0.0501711560290414, "width": 0.011999072918535 }, { "shift": 160.9156220763313, "integral": 0.0009469877934875, "intensity": 0.0501740097307606, "width": 0.011999072918535 }, { "shift": 159.961847...
nmrpeak-mst-nmr:train:100008	NMRPeak-MST-NMR	C=CCCOc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1	C=CCCOc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1	C21H21F2N3O3	null	null	[ "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "F", "F", "C", "C", "N", "C", "N", "N", "C", "C", "O", "C" ]	[ { "shift": 7.3670932816610755, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.34136212514148, "range_max": 7.397050987723226, "range_half_span": 0.027844431290873217, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 176.26757606664756, "integral": 0.0009469164143435, "intensity": 0.0501880426821317, "width": 0.0119919524626147 }, { "shift": 161.69008717680148, "integral": 0.0009469162527899, "intensity": 0.0501880391755543, "width": 0.0119919524626147 }, { "shift": 158.708...
nmrpeak-mst-nmr:train:100009	NMRPeak-MST-NMR	COC(=O)C1CCC(O)(C(F)(F)C(O)(O)C(F)(F)F)CC1	COC(=O)C1CCC(O)(C(F)(F)C(O)(O)C(F)(F)F)CC1	C11H15F5O5	null	null	[ "C", "O", "C", "O", "C", "C", "C", "C", "O", "C", "F", "F", "C", "O", "O", "C", "F", "F", "F", "C", "C" ]	[ { "shift": 6.320661663647437, "integration": 2, "multiplicity_raw": "h", "multiplicity": "<unk>", "j_values": [ 3.30029296875 ], "range_min": 6.286229042449686, "range_max": 6.355178945057264, "range_half_span": 0.03447495130378897, "equivalence_class": null, "membe...	[ { "shift": 176.31716154922853, "integral": 0.0009525088189329, "intensity": 0.0497533766789402, "width": 0.0123028146963379 }, { "shift": 124.76560282970335, "integral": 0.0001179411071946, "intensity": 0.0052850130765275, "width": 0.0154047976834333 }, { "shift": 122.457...
nmrpeak-mst-nmr:train:10001	NMRPeak-MST-NMR	CCOC(=O)COc1ccccc1N1CCOCC1	CCOC(=O)COc1ccccc1N1CCOCC1	C14H19NO4	null	null	[ "C", "C", "O", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "C", "C" ]	[ { "shift": 6.89750242487557, "integration": 4, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 6.8111247078853525, "range_max": 6.985960466132164, "range_half_span": 0.08741787912340593, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 168.4389354778736, "integral": 0.0009437254069271, "intensity": 0.0502815990488257, "width": 0.0119400615250745 }, { "shift": 149.55801621377273, "integral": 0.0009437252542313, "intensity": 0.0502815950581533, "width": 0.0119400615250745 }, { "shift": 140.7088...
nmrpeak-mst-nmr:train:100010	NMRPeak-MST-NMR	Cc1c(S(N)(=O)=O)cc(-c2cc(C(=O)O)nc(C(C)(C)C)c2)n1CC1CCCCC1	Cc1c(S(N)(=O)=O)cc(-c2cc(C(=O)O)nc(C(C)(C)C)c2)n1CC1CCCCC1	C22H31N3O4S	null	null	[ "C", "C", "C", "S", "N", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 8.048511269510058, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.18212890625 ], "range_min": 8.029172920971838, "range_max": 8.06784125098999, "range_half_span": 0.019334165009075477, "equivalence_class": null, "member_sh...	[ { "shift": 169.55485159926167, "integral": 0.0009437213232908, "intensity": 0.0502856351663549, "width": 0.0119379010966679 }, { "shift": 165.67489708489703, "integral": 0.0009437211471326, "intensity": 0.0502856307617742, "width": 0.0119379010966679 }, { "shift": 145.019...
nmrpeak-mst-nmr:train:100011	NMRPeak-MST-NMR	O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)nn4)nc3n(C3CCCC3)c12	O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)nn4)nc3n(C3CCCC3)c12	C22H25N9O	null	null	[ "O", "C", "N", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "N", "C", "C", "N", "C", "C", "N", "N", "N", "C", "N", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 9.38250372975341, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.365771013311416, "range_max": 9.399236446195404, "range_half_span": 0.016732716441993922, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 159.87213325367912, "integral": 0.0009437208007633, "intensity": 0.0502859898105757, "width": 0.0119377094601016 }, { "shift": 156.06085050063066, "integral": 0.0009437241949556, "intensity": 0.0502861196758071, "width": 0.0119377094601016 }, { "shift": 154.696...
nmrpeak-mst-nmr:train:100012	NMRPeak-MST-NMR	CCN(CC)CCCNNC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)NC)c2)ncn1	CCN(CC)CCCNNC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)NC)c2)ncn1	C22H30N8O3	null	null	[ "C", "C", "N", "C", "C", "C", "C", "C", "N", "N", "C", "O", "N", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "N", "C", "C", "N", "C", "N" ]	[ { "shift": 9.33426585268841, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.3177010932496, "range_max": 9.350830612127222, "range_half_span": 0.016564759438811194, "equivalence_class": null, "member_shifts": null }, { "s...	[ { "shift": 168.9844944705522, "integral": 0.000943719570484, "intensity": 0.0502872106567824, "width": 0.0119370592319899 }, { "shift": 158.1019278508618, "integral": 0.0009437190687587, "intensity": 0.0502871895137912, "width": 0.0119370592319899 }, { "shift": 156.572073...
nmrpeak-mst-nmr:train:100013	NMRPeak-MST-NMR	COc1cccc(SC[C@@H](C)CO)c1O	COc1cccc(SC[C@@H](C)CO)c1O	C11H16O3S	null	null	[ "C", "O", "C", "C", "C", "C", "C", "S", "C", "C", "C", "C", "O", "C", "O" ]	[ { "shift": 7.112852282019226, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 7.097190291472518, "range_max": 7.128514272565934, "range_half_span": 0.01566199054670836, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 148.4955114622973, "integral": 0.0009437175904919, "intensity": 0.050288992504677, "width": 0.0119361043953604 }, { "shift": 143.4271539673775, "integral": 0.0009437183192471, "intensity": 0.0502890194473028, "width": 0.0119361043953604 }, { "shift": 125.992156...
nmrpeak-mst-nmr:train:100014	NMRPeak-MST-NMR	COC(=O)C1COC(c2ccc(Cc3nc4ccccc4n3C)cc2)=N1	COC(=O)C1COC(c2ccc(Cc3nc4ccccc4n3C)cc2)=N1	C20H19N3O3	null	null	[ "C", "O", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "N" ]	[ { "shift": 7.802812122307576, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.779292277533558, "range_max": 7.827329212455325, "range_half_span": 0.024018467460883652, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 171.80003668451593, "integral": 0.0009437211286774, "intensity": 0.0502854876869422, "width": 0.0119379756669824 }, { "shift": 165.00153231421328, "integral": 0.0009437212307375, "intensity": 0.0502854901909411, "width": 0.0119379756669824 }, { "shift": 154.998...
nmrpeak-mst-nmr:train:100015	NMRPeak-MST-NMR	CC(C)(C)OC(=O)N1Cc2ccc(C#N)cc2C1	CC(C)(C)OC(=O)N1Cc2ccc(C#N)cc2C1	C14H16N2O2	null	null	[ "C", "C", "C", "C", "O", "C", "O", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C" ]	[ { "shift": 7.490810466420516, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.451181570674291, "range_max": 7.524094367687212, "range_half_span": 0.03645639850646054, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 154.76943987810125, "integral": 0.0009437205092256, "intensity": 0.050286516186836, "width": 0.0119374328754191 }, { "shift": 139.69789581812338, "integral": 0.0009437205936012, "intensity": 0.050286518625845, "width": 0.0119374328754191 }, { "shift": 138.05549...
nmrpeak-mst-nmr:train:100016	NMRPeak-MST-NMR	CCC(CC)NC(=O)n1ccc2cc(Oc3ccnc(N)c3)ccc21	CCC(CC)NC(=O)n1ccc2cc(Oc3ccnc(N)c3)ccc21	C19H22N4O2	null	null	[ "C", "C", "C", "C", "C", "N", "C", "O", "N", "C", "C", "C", "C", "C", "O", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C" ]	[ { "shift": 8.062449835977764, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 4.728759765625 ], "range_min": 8.042505377928595, "range_max": 8.082780312521892, "range_half_span": 0.02013746729664856, "equivalence_class": null, "member_s...	[ { "shift": 163.6891386535039, "integral": 0.0009437418029321, "intensity": 0.0502686310554328, "width": 0.0119470461298688 }, { "shift": 160.35665068074334, "integral": 0.0009437415801963, "intensity": 0.0502686266124501, "width": 0.0119470461298688 }, { "shift": 153.2815...
nmrpeak-mst-nmr:train:100017	NMRPeak-MST-NMR	CCC[C@H](NC(=O)C1CCCC1)C(=O)O	CCC[C@H](NC(=O)C1CCCC1)C(=O)O	C11H19NO3	null	null	[ "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "O", "O" ]	[ { "shift": 7.655321506237923, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 8.583740234375 ], "range_min": 7.628794158419329, "range_max": 7.681947824398637, "range_half_span": 0.026576832989654076, "equivalence_class": null, "member_...	[ { "shift": 177.93471402876207, "integral": 0.0009437207461939, "intensity": 0.0502857395817117, "width": 0.0119378388852834 }, { "shift": 175.9699386355489, "integral": 0.0009437209963028, "intensity": 0.0502857477089006, "width": 0.0119378388852834 }, { "shift": 53.30500...
nmrpeak-mst-nmr:train:100018	NMRPeak-MST-NMR	CC(C)(C)OC(=O)N1CCC(n2cc(C#N)c3cc(N)ccc32)CC1	CC(C)(C)OC(=O)N1CCC(n2cc(C#N)c3cc(N)ccc32)CC1	C19H24N4O2	null	null	[ "C", "C", "C", "C", "O", "C", "O", "N", "C", "C", "C", "N", "C", "C", "C", "N", "C", "C", "C", "N", "C", "C", "C", "C", "C" ]	[ { "shift": 7.350676561557276, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 7.971923828125 ], "range_min": 7.3257353718049885, "range_max": 7.375077612190803, "range_half_span": 0.024671120192907292, "equivalence_class": null, "member...	[ { "shift": 154.8171286012375, "integral": 0.0009437205190566, "intensity": 0.0502863178507294, "width": 0.01193753537224 }, { "shift": 142.64887400579403, "integral": 0.0009437203355519, "intensity": 0.0502863119711317, "width": 0.01193753537224 }, { "shift": 131.49925053...
nmrpeak-mst-nmr:train:100019	NMRPeak-MST-NMR	CC(C)CCCC(C)CCN	CC(C)CCCC(C)CCN	C10H23N	null	null	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N" ]	[ { "shift": 2.758754377016313, "integration": 1, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 2.70762211465098, "range_max": 2.815363736000724, "range_half_span": 0.05387081067487198, "equivalence_class": null, "member_shifts": null }, { "...	[ { "shift": 41.47820164671978, "integral": 0.002264932306272, "intensity": 0.1206838604159049, "width": 0.0119382689571797 }, { "shift": 39.07659754957864, "integral": 0.0022649272161975, "intensity": 0.1206836891468281, "width": 0.0119382689571797 }, { "shift": 38.0827645...
nmrpeak-mst-nmr:train:10002	NMRPeak-MST-NMR	O=C(Nc1ccc(F)cc1)N1CCc2c(Br)cccc2C1c1ccc(C(F)(F)F)cc1	O=C(Nc1ccc(F)cc1)N1CCc2c(Br)cccc2C1c1ccc(C(F)(F)F)cc1	C23H17BrF4N2O	null	null	[ "O", "C", "N", "C", "C", "C", "C", "F", "C", "C", "N", "C", "C", "C", "C", "Br", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "C", "C" ]	[ { "shift": 8.355380101207905, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 8.337384708009848, "range_max": 8.37337549440596, "range_half_span": 0.01799539319805632, "equivalence_class": null, "member_shifts": null }, { "...	[ { "shift": 159.4143533687623, "integral": 0.0004739939497292, "intensity": 0.0250465031807681, "width": 0.012047746473924 }, { "shift": 157.44385532567648, "integral": 0.0004740116642135, "intensity": 0.0250474392388962, "width": 0.012047746473924 }, { "shift": 154.702707...
nmrpeak-mst-nmr:train:100020	NMRPeak-MST-NMR	CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(F)c(Cl)c2)c1	CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(F)c(Cl)c2)c1	C17H16ClFO2	null	null	[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "F", "C", "Cl", "C", "C" ]	[ { "shift": 7.759752403912136, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.389404296875 ], "range_min": 7.741343347200989, "range_max": 7.778144779368754, "range_half_span": 0.018400716083882163, "equivalence_class": null, "member_...	[ { "shift": 195.7588511881638, "integral": 0.0016044346772374, "intensity": 0.0854267801671231, "width": 0.0119566116972141 }, { "shift": 160.93273045622914, "integral": 0.0004718830539607, "intensity": 0.0251250178565742, "width": 0.0119566116972141 }, { "shift": 158.9488...
nmrpeak-mst-nmr:train:100021	NMRPeak-MST-NMR	Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C	Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C	C21H18ClN3O2	null	null	[ "C", "C", "C", "C", "C", "N", "C", "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "C", "C", "C", "C", "O", "C", "C", "C", "N", "N", "C" ]	[ { "shift": 8.14764012523539, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.17041015625 ], "range_min": 8.132179854204521, "range_max": 8.163350509118926, "range_half_span": 0.015585327457202425, "equivalence_class": null, "member_sh...	[ { "shift": 163.72156698523656, "integral": 0.0009437187581763, "intensity": 0.0502878386795602, "width": 0.0119367199284902 }, { "shift": 161.733901004918, "integral": 0.0009437193012845, "intensity": 0.0502878533423679, "width": 0.0119367199284902 }, { "shift": 141.72371...
nmrpeak-mst-nmr:train:100022	NMRPeak-MST-NMR	CCOC(=O)c1cnc2c(c1Cl)CCCCCCCCCC2	CCOC(=O)c1cnc2c(c1Cl)CCCCCCCCCC2	C18H26ClNO2	null	null	[ "C", "C", "O", "C", "O", "C", "C", "N", "C", "C", "C", "Cl", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 8.8354845598833, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 8.817489166685244, "range_max": 8.853479953081356, "range_half_span": 0.01799539319805632, "equivalence_class": null, "member_shifts": null }, { "s...	[ { "shift": 166.27005234963733, "integral": 0.0009490012151027, "intensity": 0.0500610088628915, "width": 0.0120683332449404 }, { "shift": 161.53551591667124, "integral": 0.0009490012396597, "intensity": 0.0500610101583031, "width": 0.0120683332449404 }, { "shift": 149.205...
nmrpeak-mst-nmr:train:100023	NMRPeak-MST-NMR	CCOC(=O)c1ccc2[nH]cc(C#N)c(=O)c2c1	CCOC(=O)c1ccc2[nH]cc(C#N)c(=O)c2c1	C13H10N2O3	null	null	[ "C", "C", "O", "C", "O", "C", "C", "C", "C", "N", "C", "C", "C", "N", "C", "O", "C", "C" ]	[ { "shift": 8.62346739201154, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.181640625 ], "range_min": 8.607548422454162, "range_max": 8.639372345900474, "range_half_span": 0.01591196172315623, "equivalence_class": null, "member_shift...	[ { "shift": 173.6999554142638, "integral": 0.0009437203836029, "intensity": 0.0502864065341093, "width": 0.0119374867776956 }, { "shift": 165.53373846441374, "integral": 0.000943720254231, "intensity": 0.050286404105727, "width": 0.0119374867776956 }, { "shift": 146.805423...
nmrpeak-mst-nmr:train:100024	NMRPeak-MST-NMR	CC(C)(C)OC(=O)c1cccc2ccc(CBr)cc12	CC(C)(C)OC(=O)c1cccc2ccc(CBr)cc12	C16H17BrO2	null	null	[ "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C" ]	[ { "shift": 8.304099406038972, "integration": 1, "multiplicity_raw": "dd", "multiplicity": "dd", "j_values": [ 1.308837890625, 2.363037109375 ], "range_min": 8.287407096141042, "range_max": 8.31906023174994, "range_half_span": 0.015826567804449354, "equivalence_cla...	[ { "shift": 167.50805160225417, "integral": 0.0009437281965646, "intensity": 0.0502789075666912, "width": 0.0119415028283294 }, { "shift": 138.3187379450233, "integral": 0.0009437511803859, "intensity": 0.0502797509977576, "width": 0.0119415028283294 }, { "shift": 133.3934...
nmrpeak-mst-nmr:train:100025	NMRPeak-MST-NMR	CCOC(=O)C1(CCOC)CCN(S(=O)(=O)CC(C)C)CC1	CCOC(=O)C1(CCOC)CCN(S(=O)(=O)CC(C)C)CC1	C15H29NO5S	null	null	[ "C", "C", "O", "C", "O", "C", "C", "C", "O", "C", "C", "C", "N", "S", "O", "O", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 4.156889009009294, "integration": 2, "multiplicity_raw": "q", "multiplicity": "q", "j_values": [ 6.0423583984375 ], "range_min": 4.121655326200554, "range_max": 4.192228634649762, "range_half_span": 0.035286654224603975, "equivalence_class": null, "member...	[ { "shift": 177.21366053494208, "integral": 0.0009437176882003, "intensity": 0.0502888841406105, "width": 0.0119361614398807 }, { "shift": 69.34176880076315, "integral": 0.0022649228368943, "intensity": 0.1206933387486622, "width": 0.0119361614398807 }, { "shift": 62.06828...
nmrpeak-mst-nmr:train:100026	NMRPeak-MST-NMR	Cc1ccc(-c2c(C)n[nH]c2N)cc1	Cc1ccc(-c2c(C)n[nH]c2N)cc1	C11H13N3	null	null	[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C" ]	[ { "shift": 9.68290005972524, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.671930367954923, "range_max": 9.693869751495557, "range_half_span": 0.010969691770316814, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 150.2752546097418, "integral": 0.0009437214907488, "intensity": 0.0502853483744167, "width": 0.0119380528977552 }, { "shift": 143.1200385903801, "integral": 0.0009437245490598, "intensity": 0.0502854639525522, "width": 0.0119380528977552 }, { "shift": 140.72224...
nmrpeak-mst-nmr:train:100027	NMRPeak-MST-NMR	C(=C1CCNCC1)c1cc2ccccc2s1	C(=C1CCNCC1)c1cc2ccccc2s1	C14H15NS	null	null	[ "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S" ]	[ { "shift": 8.01855925817011, "integration": 1, "multiplicity_raw": "ddd", "multiplicity": "ddd", "j_values": [ 1.23876953125, 2.3936767578125, 7.310546875 ], "range_min": 7.990013626669674, "range_max": 8.047460763172198, "range_half_span": 0.02872356825126232, ...	[ { "shift": 147.86029767012252, "integral": 0.0009437304176769, "intensity": 0.0502771000363139, "width": 0.0119424745634879 }, { "shift": 141.05416310411812, "integral": 0.0009437306372273, "intensity": 0.050277106339274, "width": 0.0119424745634879 }, { "shift": 139.0340...
nmrpeak-mst-nmr:train:100028	NMRPeak-MST-NMR	CC(=CO)C(c1ccc(F)cc1)c1ccc(F)cc1	CC(=CO)C(c1ccc(F)cc1)c1ccc(F)cc1	C16H14F2O	null	null	[ "C", "C", "C", "O", "C", "C", "C", "C", "C", "F", "C", "C", "C", "C", "C", "C", "F", "C", "C" ]	[ { "shift": 7.335074524427922, "integration": 4, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.307668702275071, "range_max": 7.360331539118886, "range_half_span": 0.02633141842190767, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 162.86895228038563, "integral": 0.0009466430503677, "intensity": 0.0502123015586428, "width": 0.0119775445269493 }, { "shift": 160.89654668696764, "integral": 0.0009466807284623, "intensity": 0.0502143070954146, "width": 0.0119775445269493 }, { "shift": 148.953...
nmrpeak-mst-nmr:train:100029	NMRPeak-MST-NMR	NNC(=O)Cc1ccc(F)cc1Cl	NNC(=O)Cc1ccc(F)cc1Cl	C8H8ClFN2O	null	null	[ "N", "N", "C", "O", "C", "C", "C", "C", "C", "F", "C", "C", "Cl" ]	[ { "shift": 8.479169564212032, "integration": 1, "multiplicity_raw": "t", "multiplicity": "t", "j_values": [ 3.845703125 ], "range_min": 8.45347670892037, "range_max": 8.504845738256774, "range_half_span": 0.02568451466820232, "equivalence_class": null, "member_shift...	[ { "shift": 171.4758129629911, "integral": 0.000946585070608, "intensity": 0.0502213470718115, "width": 0.0119730659677662 }, { "shift": 162.71444068273172, "integral": 0.0004732917516674, "intensity": 0.0251106186898011, "width": 0.0119730659677662 }, { "shift": 160.74203...
nmrpeak-mst-nmr:train:10003	NMRPeak-MST-NMR	COC(=O)COc1c(C(=O)OC)sc2cc(CC(=O)N3CCCCC3)ccc12	COC(=O)COc1c(C(=O)OC)sc2cc(CC(=O)N3CCCCC3)ccc12	C20H23NO6S	null	null	[ "C", "O", "C", "O", "C", "O", "C", "C", "C", "O", "O", "C", "S", "C", "C", "C", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C" ]	[ { "shift": 7.877773166787923, "integration": 1, "multiplicity_raw": "dq", "multiplicity": "dq", "j_values": [ 0.903564453125, 2.16796875 ], "range_min": 7.856086592496078, "range_max": 7.899669713765028, "range_half_span": 0.021791560634474738, "equivalence_class"...	[ { "shift": 170.53533174694277, "integral": 0.0009437389940751, "intensity": 0.0502703818156672, "width": 0.0119460903981884 }, { "shift": 169.07224172112288, "integral": 0.0009437391137532, "intensity": 0.0502703908962672, "width": 0.0119460903981884 }, { "shift": 164.524...
nmrpeak-mst-nmr:train:100030	NMRPeak-MST-NMR	Cc1cc(C(O)=S)c(Cl)cc1Cl	Cc1cc(C(O)=S)c(Cl)cc1Cl	C8H6Cl2OS	null	null	[ "C", "C", "C", "C", "C", "O", "S", "C", "Cl", "C", "C", "Cl" ]	[ { "shift": 7.366972827266309, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 7.357556737775426, "range_max": 7.376388916757192, "range_half_span": 0.009416089490883017, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 200.9836276949705, "integral": 0.0009437285302704, "intensity": 0.0502787929827635, "width": 0.0119415671877627 }, { "shift": 135.4631372036251, "integral": 0.0009436825276623, "intensity": 0.0502770317734391, "width": 0.0119415671877627 }, { "shift": 134.94619...
nmrpeak-mst-nmr:train:100031	NMRPeak-MST-NMR	COc1ccccc1Oc1c(N)ncnc1Cl	COc1ccccc1Oc1c(N)ncnc1Cl	C11H10ClN3O2	null	null	[ "C", "O", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "N", "C", "N", "C", "Cl" ]	[ { "shift": 8.193543690494895, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 8.18322483211191, "range_max": 8.203862548877881, "range_half_span": 0.010318858382985852, "equivalence_class": null, "member_shifts": null }, { ...	[ { "shift": 161.30088739884093, "integral": 0.0009437253218428, "intensity": 0.0502816431924455, "width": 0.0119400377833387 }, { "shift": 150.097852559675, "integral": 0.0009437214721791, "intensity": 0.0502815101951204, "width": 0.0119400377833387 }, { "shift": 149.12881...
nmrpeak-mst-nmr:train:100032	NMRPeak-MST-NMR	CC(C)(C)OC(=O)N1CCC2(CNC(=O)c3cc(-c4ccnc(Cl)n4)[nH]c32)C1	CC(C)(C)OC(=O)N1CCC2(CNC(=O)c3cc(-c4ccnc(Cl)n4)[nH]c32)C1	C19H22ClN5O3	null	null	[ "C", "C", "C", "C", "O", "C", "O", "N", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "N", "C", "Cl", "N", "N", "C", "C" ]	[ { "shift": 8.788389472632565, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 4.5751953125 ], "range_min": 8.76835147443438, "range_max": 8.808508452871914, "range_half_span": 0.02007848921876665, "equivalence_class": null, "member_shif...	[ { "shift": 162.82501899027525, "integral": 0.0009438719482523, "intensity": 0.0502474168048626, "width": 0.0119585758442885 }, { "shift": 161.72436326029074, "integral": 0.0009438725043601, "intensity": 0.0502474464094957, "width": 0.0119585758442885 }, { "shift": 155.616...
nmrpeak-mst-nmr:train:100033	NMRPeak-MST-NMR	CN(Cc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1	CN(Cc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1	C26H25Cl2F3N2	null	null	[ "C", "N", "C", "C", "C", "C", "C", "C", "F", "F", "F", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "C", "Cl", "C" ]	[ { "shift": 7.590985395202188, "integration": 2, "multiplicity_raw": "dq", "multiplicity": "dq", "j_values": [ 1.424072265625, 7.507080078125 ], "range_min": 7.561634613192186, "range_max": 7.6212874466210545, "range_half_span": 0.029826416714434423, "equivalence_c...	[ { "shift": 140.2072433532239, "integral": 0.0009479150138667, "intensity": 0.0500971128206622, "width": 0.0120458327111971 }, { "shift": 139.18098203606115, "integral": 0.0009479128867124, "intensity": 0.0500970004009957, "width": 0.0120458327111971 }, { "shift": 138.3931...

nmrpeak-mst-nmr:train:0

NMRPeak-MST-NMR

COCOCc1cc(Oc2ccccc2)ccc1Br

C15H15BrO3

null

[ "C", "O", "C", "O", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br" ]

[ { "shift": 7.4637724807363055, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 8.666748046875 ], "range_min": 7.440506578119967, "range_max": 7.48997823449436, "range_half_span": 0.02473582818719633, "equivalence_class": null, "member_s...

[ { "shift": 157.71088032114463, "integral": 0.0009437164088464, "intensity": 0.0502857999543163, "width": 0.0119377299977882 }, { "shift": 156.88300408749947, "integral": 0.0009437186350086, "intensity": 0.0502858833262526, "width": 0.0119377299977882 }, { "shift": 136.426...

nmrpeak-mst-nmr:train:1

NMRPeak-MST-NMR

CC(C)(C)c1ccc(Oc2ccc(C=O)cc2)cc1

C17H18O2

null

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C" ]

[ { "shift": 9.86497838125023, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.85471200943074, "range_max": 9.87524475306972, "range_half_span": 0.010266371819490416, "equivalence_class": null, "member_shifts": null }, { "s...

[ { "shift": 190.86789574331084, "integral": 0.0016043247105754, "intensity": 0.0854868885529501, "width": 0.0119374885915274 }, { "shift": 160.69428684054793, "integral": 0.0009437203389106, "intensity": 0.0502864016581623, "width": 0.0119374885915274 }, { "shift": 157.464...

nmrpeak-mst-nmr:train:10

NMRPeak-MST-NMR

CC(=O)NCCCCCCCO

C9H19NO2

null

[ "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "O" ]

[ { "shift": 6.179232938715487, "integration": 1, "multiplicity_raw": "t", "multiplicity": "t", "j_values": [ 5.2196044921875 ], "range_min": 6.152140395140959, "range_max": 6.20618476962059, "range_half_span": 0.02702218723981531, "equivalence_class": null, "member_s...

[ { "shift": 170.59637331255718, "integral": 0.0009439956264376, "intensity": 0.0502424658334107, "width": 0.0119613213812261 }, { "shift": 62.80078353539622, "integral": 0.0022655894958807, "intensity": 0.1205819175973109, "width": 0.0119613213812261 }, { "shift": 40.28979...

nmrpeak-mst-nmr:train:100

NMRPeak-MST-NMR

COCc1c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)oc2ccccc12

C26H31N3O5

null

[ "C", "O", "C", "C", "C", "C", "O", "N", "C", "C", "C", "C", "N", "C", "C", "N", "C", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 9.134343396956757, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.11643498149249, "range_max": 9.152251812421024, "range_half_span": 0.017908415464266803, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 159.97323334672797, "integral": 0.0009437196758165, "intensity": 0.0502871731289906, "width": 0.0119370783876232 }, { "shift": 154.8171286012375, "integral": 0.0009437123599257, "intensity": 0.0502869227396135, "width": 0.0119370783876232 }, { "shift": 154.1094...

nmrpeak-mst-nmr:train:1000

NMRPeak-MST-NMR

CN1CCN(c2nc3ncccc3n3cnnc23)CC1

C13H15N7

null

[ "C", "N", "C", "C", "N", "C", "N", "C", "N", "C", "C", "C", "C", "N", "C", "N", "N", "C", "C", "C" ]

[ { "shift": 9.16800542202169, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.154274937011571, "range_max": 9.181735907031806, "range_half_span": 0.0137304850101172, "equivalence_class": null, "member_shifts": null }, { "s...

[ { "shift": 148.34481509718674, "integral": 0.0009437183754657, "intensity": 0.0502875799840707, "width": 0.0119368465445456 }, { "shift": 146.88935526706865, "integral": 0.0016043222015736, "intensity": 0.0854889184609407, "width": 0.0119368465445456 }, { "shift": 143.869...

nmrpeak-mst-nmr:train:10000

NMRPeak-MST-NMR

Cc1ccc(N)c2ccccc12

C11H11N

null

[ "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 7.913412287793072, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.881536890248802, "range_max": 7.945777244244908, "range_half_span": 0.03212017699805303, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 143.23836626784257, "integral": 0.0009466408870424, "intensity": 0.0502156114318378, "width": 0.0119762838716048 }, { "shift": 133.94097280309995, "integral": 0.0009466413229234, "intensity": 0.0502156317309963, "width": 0.0119762838716048 }, { "shift": 128.712...

nmrpeak-mst-nmr:train:100000

NMRPeak-MST-NMR

CC(C#N)c1ccc2c(=O)c3ccccc3ccc2c1

C18H13NO

null

[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 7.958786402409108, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.934384654362958, "range_max": 7.982889285430707, "range_half_span": 0.024252315533874302, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 198.1203967578705, "integral": 0.0009437294157527, "intensity": 0.0502779550520046, "width": 0.0119420161313719 }, { "shift": 140.93780261966566, "integral": 0.0009437293432236, "intensity": 0.050277952371928, "width": 0.0119420161313719 }, { "shift": 138.66018...

nmrpeak-mst-nmr:train:100001

NMRPeak-MST-NMR

O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCNCC1

C13H16F3N3O2

null

[ "O", "C", "N", "C", "C", "C", "C", "O", "C", "F", "F", "F", "C", "C", "N", "C", "C", "C", "N", "C", "C" ]

[ { "shift": 7.531161454508037, "integration": 3, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.504983917469187, "range_max": 7.565885899298515, "range_half_span": 0.03045099091466419, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 157.4744040709139, "integral": 0.0009470750196844, "intensity": 0.0501725140966965, "width": 0.0120009069214246 }, { "shift": 144.3904655021635, "integral": 0.000122167709739, "intensity": 0.0064807085059462, "width": 0.0120009069214246 }, { "shift": 144.352322...

nmrpeak-mst-nmr:train:100002

NMRPeak-MST-NMR

CCn1c(=N)c(-c2c(C)cc(F)cc2C)cc2cnc(Cl)cc21

C18H17ClFN3

null

[ "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "F", "C", "C", "C", "C", "C", "C", "N", "C", "Cl", "C", "C" ]

[ { "shift": 9.475257627593011, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.457262234394957, "range_max": 9.493253020791068, "range_half_span": 0.01799539319805543, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 163.30575362191493, "integral": 0.0004737689775723, "intensity": 0.0250529729599047, "width": 0.0120389184604811 }, { "shift": 161.3333480444137, "integral": 0.0004737867012194, "intensity": 0.0250539101889609, "width": 0.0120389184604811 }, { "shift": 150.2504...

nmrpeak-mst-nmr:train:100003

NMRPeak-MST-NMR

COC(=O)c1ccc(-c2nc3nccc(-c4cccc(CN5CCOCC5)c4)c3[nH]2)cc1

C25H24N4O3

null

[ "C", "O", "C", "O", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "C", "C", "C", "C", "N", "C", "C" ]

[ { "shift": 8.573943563304292, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 5.494140625 ], "range_min": 8.553579039970469, "range_max": 8.594439156984986, "range_half_span": 0.020430058507258764, "equivalence_class": null, "member_shi...

[ { "shift": 166.83659438049588, "integral": 0.0009437428020358, "intensity": 0.0502678108057395, "width": 0.0119474899087904 }, { "shift": 153.65161620778773, "integral": 0.0009437427423415, "intensity": 0.0502678070855109, "width": 0.0119474899087904 }, { "shift": 149.403...

nmrpeak-mst-nmr:train:100004

NMRPeak-MST-NMR

COC(=O)COc1ccccc1CCl

C10H11ClO3

null

[ "C", "O", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "Cl" ]

[ { "shift": 7.3635826906329, "integration": 1, "multiplicity_raw": "ddt", "multiplicity": "ddt", "j_values": [ 0.8857421875, 1.888671875, 7.688232421875 ], "range_min": 7.335055943561418, "range_max": 7.393044367951119, "range_half_span": 0.028994212194850544, ...

[ { "shift": 169.0455360361666, "integral": 0.0009437196810536, "intensity": 0.0502869873678613, "width": 0.0119371752445592 }, { "shift": 157.3293705360547, "integral": 0.000943719682197, "intensity": 0.0502869873829996, "width": 0.0119371752445592 }, { "shift": 130.610332...

nmrpeak-mst-nmr:train:100005

NMRPeak-MST-NMR

CC(=O)CCC1=C(CCC(C)=O)C(=O)c2ccccc2C1=O

C18H18O4

null

[ "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O" ]

[ { "shift": 8.071494604192907, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 8.036362766011422, "range_max": 8.107497497447753, "range_half_span": 0.03556736571816543, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 208.0510964637615, "integral": 0.0018874362952662, "intensity": 0.1005770441355655, "width": 0.011936357011608 }, { "shift": 188.28698204717745, "integral": 0.0018874358985844, "intensity": 0.1005770336621642, "width": 0.011936357011608 }, { "shift": 138.206192...

nmrpeak-mst-nmr:train:100006

NMRPeak-MST-NMR

CC(C)N(c1ccccc1)c1nc(=O)c2cccnc2s1

C16H15N3OS

null

[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "N", "C", "S" ]

[ { "shift": 8.553191457891648, "integration": 1, "multiplicity_raw": "dd", "multiplicity": "dd", "j_values": [ 2.101806640625, 3.931884765625 ], "range_min": 8.538624419305581, "range_max": 8.568030703560586, "range_half_span": 0.014703142127502566, "equivalence_cl...

[ { "shift": 166.85566986975036, "integral": 0.0009437189334777, "intensity": 0.0502880872598072, "width": 0.0119365956276063 }, { "shift": 162.66859997838833, "integral": 0.0009437200816651, "intensity": 0.0502881274880419, "width": 0.0119365956276063 }, { "shift": 158.193...

nmrpeak-mst-nmr:train:100007

NMRPeak-MST-NMR

Nc1nc(N)c2c(n1)CCC(Oc1cccc(C(F)(F)F)c1)C2

C15H15F3N4O

null

[ "N", "C", "N", "C", "N", "C", "C", "N", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "F", "F", "F", "C", "C" ]

[ { "shift": 7.40562339452507, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.348667160033058, "range_max": 7.459190318027457, "range_half_span": 0.055261578997199745, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 161.27424204971462, "integral": 0.0009469599293882, "intensity": 0.0501711560290414, "width": 0.011999072918535 }, { "shift": 160.9156220763313, "integral": 0.0009469877934875, "intensity": 0.0501740097307606, "width": 0.011999072918535 }, { "shift": 159.961847...

nmrpeak-mst-nmr:train:100008

NMRPeak-MST-NMR

C=CCCOc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1

C21H21F2N3O3

null

[ "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "F", "F", "C", "C", "N", "C", "N", "N", "C", "C", "O", "C" ]

[ { "shift": 7.3670932816610755, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.34136212514148, "range_max": 7.397050987723226, "range_half_span": 0.027844431290873217, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 176.26757606664756, "integral": 0.0009469164143435, "intensity": 0.0501880426821317, "width": 0.0119919524626147 }, { "shift": 161.69008717680148, "integral": 0.0009469162527899, "intensity": 0.0501880391755543, "width": 0.0119919524626147 }, { "shift": 158.708...

nmrpeak-mst-nmr:train:100009

NMRPeak-MST-NMR

COC(=O)C1CCC(O)(C(F)(F)C(O)(O)C(F)(F)F)CC1

C11H15F5O5

null

[ "C", "O", "C", "O", "C", "C", "C", "C", "O", "C", "F", "F", "C", "O", "O", "C", "F", "F", "F", "C", "C" ]

[ { "shift": 6.320661663647437, "integration": 2, "multiplicity_raw": "h", "multiplicity": "<unk>", "j_values": [ 3.30029296875 ], "range_min": 6.286229042449686, "range_max": 6.355178945057264, "range_half_span": 0.03447495130378897, "equivalence_class": null, "membe...

[ { "shift": 176.31716154922853, "integral": 0.0009525088189329, "intensity": 0.0497533766789402, "width": 0.0123028146963379 }, { "shift": 124.76560282970335, "integral": 0.0001179411071946, "intensity": 0.0052850130765275, "width": 0.0154047976834333 }, { "shift": 122.457...

nmrpeak-mst-nmr:train:10001

NMRPeak-MST-NMR

CCOC(=O)COc1ccccc1N1CCOCC1

C14H19NO4

null

[ "C", "C", "O", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "C", "C" ]

[ { "shift": 6.89750242487557, "integration": 4, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 6.8111247078853525, "range_max": 6.985960466132164, "range_half_span": 0.08741787912340593, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 168.4389354778736, "integral": 0.0009437254069271, "intensity": 0.0502815990488257, "width": 0.0119400615250745 }, { "shift": 149.55801621377273, "integral": 0.0009437252542313, "intensity": 0.0502815950581533, "width": 0.0119400615250745 }, { "shift": 140.7088...

nmrpeak-mst-nmr:train:100010

NMRPeak-MST-NMR

Cc1c(S(N)(=O)=O)cc(-c2cc(C(=O)O)nc(C(C)(C)C)c2)n1CC1CCCCC1

C22H31N3O4S

null

[ "C", "C", "C", "S", "N", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 8.048511269510058, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.18212890625 ], "range_min": 8.029172920971838, "range_max": 8.06784125098999, "range_half_span": 0.019334165009075477, "equivalence_class": null, "member_sh...

[ { "shift": 169.55485159926167, "integral": 0.0009437213232908, "intensity": 0.0502856351663549, "width": 0.0119379010966679 }, { "shift": 165.67489708489703, "integral": 0.0009437211471326, "intensity": 0.0502856307617742, "width": 0.0119379010966679 }, { "shift": 145.019...

nmrpeak-mst-nmr:train:100011

NMRPeak-MST-NMR

O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)nn4)nc3n(C3CCCC3)c12

C22H25N9O

null

[ "O", "C", "N", "C", "C", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C", "N", "C", "C", "N", "C", "C", "N", "N", "N", "C", "N", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 9.38250372975341, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.365771013311416, "range_max": 9.399236446195404, "range_half_span": 0.016732716441993922, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 159.87213325367912, "integral": 0.0009437208007633, "intensity": 0.0502859898105757, "width": 0.0119377094601016 }, { "shift": 156.06085050063066, "integral": 0.0009437241949556, "intensity": 0.0502861196758071, "width": 0.0119377094601016 }, { "shift": 154.696...

nmrpeak-mst-nmr:train:100012

NMRPeak-MST-NMR

CCN(CC)CCCNNC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)NC)c2)ncn1

C22H30N8O3

null

[ "C", "C", "N", "C", "C", "C", "C", "C", "N", "N", "C", "O", "N", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "N", "C", "O", "N", "C", "C", "N", "C", "N" ]

[ { "shift": 9.33426585268841, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.3177010932496, "range_max": 9.350830612127222, "range_half_span": 0.016564759438811194, "equivalence_class": null, "member_shifts": null }, { "s...

[ { "shift": 168.9844944705522, "integral": 0.000943719570484, "intensity": 0.0502872106567824, "width": 0.0119370592319899 }, { "shift": 158.1019278508618, "integral": 0.0009437190687587, "intensity": 0.0502871895137912, "width": 0.0119370592319899 }, { "shift": 156.572073...

nmrpeak-mst-nmr:train:100013

NMRPeak-MST-NMR

COc1cccc(SC[C@@H](C)CO)c1O

C11H16O3S

null

[ "C", "O", "C", "C", "C", "C", "C", "S", "C", "C", "C", "C", "O", "C", "O" ]

[ { "shift": 7.112852282019226, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 7.097190291472518, "range_max": 7.128514272565934, "range_half_span": 0.01566199054670836, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 148.4955114622973, "integral": 0.0009437175904919, "intensity": 0.050288992504677, "width": 0.0119361043953604 }, { "shift": 143.4271539673775, "integral": 0.0009437183192471, "intensity": 0.0502890194473028, "width": 0.0119361043953604 }, { "shift": 125.992156...

nmrpeak-mst-nmr:train:100014

NMRPeak-MST-NMR

COC(=O)C1COC(c2ccc(Cc3nc4ccccc4n3C)cc2)=N1

C20H19N3O3

null

[ "C", "O", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "N" ]

[ { "shift": 7.802812122307576, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.779292277533558, "range_max": 7.827329212455325, "range_half_span": 0.024018467460883652, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 171.80003668451593, "integral": 0.0009437211286774, "intensity": 0.0502854876869422, "width": 0.0119379756669824 }, { "shift": 165.00153231421328, "integral": 0.0009437212307375, "intensity": 0.0502854901909411, "width": 0.0119379756669824 }, { "shift": 154.998...

nmrpeak-mst-nmr:train:100015

NMRPeak-MST-NMR

CC(C)(C)OC(=O)N1Cc2ccc(C#N)cc2C1

C14H16N2O2

null

[ "C", "C", "C", "C", "O", "C", "O", "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C" ]

[ { "shift": 7.490810466420516, "integration": 2, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.451181570674291, "range_max": 7.524094367687212, "range_half_span": 0.03645639850646054, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 154.76943987810125, "integral": 0.0009437205092256, "intensity": 0.050286516186836, "width": 0.0119374328754191 }, { "shift": 139.69789581812338, "integral": 0.0009437205936012, "intensity": 0.050286518625845, "width": 0.0119374328754191 }, { "shift": 138.05549...

nmrpeak-mst-nmr:train:100016

NMRPeak-MST-NMR

CCC(CC)NC(=O)n1ccc2cc(Oc3ccnc(N)c3)ccc21

C19H22N4O2

null

[ "C", "C", "C", "C", "C", "N", "C", "O", "N", "C", "C", "C", "C", "C", "O", "C", "C", "C", "N", "C", "N", "C", "C", "C", "C" ]

[ { "shift": 8.062449835977764, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 4.728759765625 ], "range_min": 8.042505377928595, "range_max": 8.082780312521892, "range_half_span": 0.02013746729664856, "equivalence_class": null, "member_s...

[ { "shift": 163.6891386535039, "integral": 0.0009437418029321, "intensity": 0.0502686310554328, "width": 0.0119470461298688 }, { "shift": 160.35665068074334, "integral": 0.0009437415801963, "intensity": 0.0502686266124501, "width": 0.0119470461298688 }, { "shift": 153.2815...

nmrpeak-mst-nmr:train:100017

NMRPeak-MST-NMR

CCC[C@H](NC(=O)C1CCCC1)C(=O)O

C11H19NO3

null

[ "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "O", "O" ]

[ { "shift": 7.655321506237923, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 8.583740234375 ], "range_min": 7.628794158419329, "range_max": 7.681947824398637, "range_half_span": 0.026576832989654076, "equivalence_class": null, "member_...

[ { "shift": 177.93471402876207, "integral": 0.0009437207461939, "intensity": 0.0502857395817117, "width": 0.0119378388852834 }, { "shift": 175.9699386355489, "integral": 0.0009437209963028, "intensity": 0.0502857477089006, "width": 0.0119378388852834 }, { "shift": 53.30500...

nmrpeak-mst-nmr:train:100018

NMRPeak-MST-NMR

CC(C)(C)OC(=O)N1CCC(n2cc(C#N)c3cc(N)ccc32)CC1

C19H24N4O2

null

[ "C", "C", "C", "C", "O", "C", "O", "N", "C", "C", "C", "N", "C", "C", "C", "N", "C", "C", "C", "N", "C", "C", "C", "C", "C" ]

[ { "shift": 7.350676561557276, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 7.971923828125 ], "range_min": 7.3257353718049885, "range_max": 7.375077612190803, "range_half_span": 0.024671120192907292, "equivalence_class": null, "member...

[ { "shift": 154.8171286012375, "integral": 0.0009437205190566, "intensity": 0.0502863178507294, "width": 0.01193753537224 }, { "shift": 142.64887400579403, "integral": 0.0009437203355519, "intensity": 0.0502863119711317, "width": 0.01193753537224 }, { "shift": 131.49925053...

nmrpeak-mst-nmr:train:100019

NMRPeak-MST-NMR

CC(C)CCCC(C)CCN

C10H23N

null

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N" ]

[ { "shift": 2.758754377016313, "integration": 1, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 2.70762211465098, "range_max": 2.815363736000724, "range_half_span": 0.05387081067487198, "equivalence_class": null, "member_shifts": null }, { "...

[ { "shift": 41.47820164671978, "integral": 0.002264932306272, "intensity": 0.1206838604159049, "width": 0.0119382689571797 }, { "shift": 39.07659754957864, "integral": 0.0022649272161975, "intensity": 0.1206836891468281, "width": 0.0119382689571797 }, { "shift": 38.0827645...

nmrpeak-mst-nmr:train:10002

NMRPeak-MST-NMR

O=C(Nc1ccc(F)cc1)N1CCc2c(Br)cccc2C1c1ccc(C(F)(F)F)cc1

C23H17BrF4N2O

null

[ "O", "C", "N", "C", "C", "C", "C", "F", "C", "C", "N", "C", "C", "C", "C", "Br", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "C", "C" ]

[ { "shift": 8.355380101207905, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 8.337384708009848, "range_max": 8.37337549440596, "range_half_span": 0.01799539319805632, "equivalence_class": null, "member_shifts": null }, { "...

[ { "shift": 159.4143533687623, "integral": 0.0004739939497292, "intensity": 0.0250465031807681, "width": 0.012047746473924 }, { "shift": 157.44385532567648, "integral": 0.0004740116642135, "intensity": 0.0250474392388962, "width": 0.012047746473924 }, { "shift": 154.702707...

nmrpeak-mst-nmr:train:100020

NMRPeak-MST-NMR

CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(F)c(Cl)c2)c1

C17H16ClFO2

null

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "F", "C", "Cl", "C", "C" ]

[ { "shift": 7.759752403912136, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.389404296875 ], "range_min": 7.741343347200989, "range_max": 7.778144779368754, "range_half_span": 0.018400716083882163, "equivalence_class": null, "member_...

[ { "shift": 195.7588511881638, "integral": 0.0016044346772374, "intensity": 0.0854267801671231, "width": 0.0119566116972141 }, { "shift": 160.93273045622914, "integral": 0.0004718830539607, "intensity": 0.0251250178565742, "width": 0.0119566116972141 }, { "shift": 158.9488...

nmrpeak-mst-nmr:train:100021

NMRPeak-MST-NMR

Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C

C21H18ClN3O2

null

[ "C", "C", "C", "C", "C", "N", "C", "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "C", "C", "C", "C", "O", "C", "C", "C", "N", "N", "C" ]

[ { "shift": 8.14764012523539, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.17041015625 ], "range_min": 8.132179854204521, "range_max": 8.163350509118926, "range_half_span": 0.015585327457202425, "equivalence_class": null, "member_sh...

[ { "shift": 163.72156698523656, "integral": 0.0009437187581763, "intensity": 0.0502878386795602, "width": 0.0119367199284902 }, { "shift": 161.733901004918, "integral": 0.0009437193012845, "intensity": 0.0502878533423679, "width": 0.0119367199284902 }, { "shift": 141.72371...

nmrpeak-mst-nmr:train:100022

NMRPeak-MST-NMR

CCOC(=O)c1cnc2c(c1Cl)CCCCCCCCCC2

C18H26ClNO2

null

[ "C", "C", "O", "C", "O", "C", "C", "N", "C", "C", "C", "Cl", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 8.8354845598833, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 8.817489166685244, "range_max": 8.853479953081356, "range_half_span": 0.01799539319805632, "equivalence_class": null, "member_shifts": null }, { "s...

[ { "shift": 166.27005234963733, "integral": 0.0009490012151027, "intensity": 0.0500610088628915, "width": 0.0120683332449404 }, { "shift": 161.53551591667124, "integral": 0.0009490012396597, "intensity": 0.0500610101583031, "width": 0.0120683332449404 }, { "shift": 149.205...

nmrpeak-mst-nmr:train:100023

NMRPeak-MST-NMR

CCOC(=O)c1ccc2[nH]cc(C#N)c(=O)c2c1

C13H10N2O3

null

[ "C", "C", "O", "C", "O", "C", "C", "C", "C", "N", "C", "C", "C", "N", "C", "O", "C", "C" ]

[ { "shift": 8.62346739201154, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 2.181640625 ], "range_min": 8.607548422454162, "range_max": 8.639372345900474, "range_half_span": 0.01591196172315623, "equivalence_class": null, "member_shift...

[ { "shift": 173.6999554142638, "integral": 0.0009437203836029, "intensity": 0.0502864065341093, "width": 0.0119374867776956 }, { "shift": 165.53373846441374, "integral": 0.000943720254231, "intensity": 0.050286404105727, "width": 0.0119374867776956 }, { "shift": 146.805423...

nmrpeak-mst-nmr:train:100024

NMRPeak-MST-NMR

CC(C)(C)OC(=O)c1cccc2ccc(CBr)cc12

C16H17BrO2

null

[ "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "C", "C" ]

[ { "shift": 8.304099406038972, "integration": 1, "multiplicity_raw": "dd", "multiplicity": "dd", "j_values": [ 1.308837890625, 2.363037109375 ], "range_min": 8.287407096141042, "range_max": 8.31906023174994, "range_half_span": 0.015826567804449354, "equivalence_cla...

[ { "shift": 167.50805160225417, "integral": 0.0009437281965646, "intensity": 0.0502789075666912, "width": 0.0119415028283294 }, { "shift": 138.3187379450233, "integral": 0.0009437511803859, "intensity": 0.0502797509977576, "width": 0.0119415028283294 }, { "shift": 133.3934...

nmrpeak-mst-nmr:train:100025

NMRPeak-MST-NMR

CCOC(=O)C1(CCOC)CCN(S(=O)(=O)CC(C)C)CC1

C15H29NO5S

null

[ "C", "C", "O", "C", "O", "C", "C", "C", "O", "C", "C", "C", "N", "S", "O", "O", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 4.156889009009294, "integration": 2, "multiplicity_raw": "q", "multiplicity": "q", "j_values": [ 6.0423583984375 ], "range_min": 4.121655326200554, "range_max": 4.192228634649762, "range_half_span": 0.035286654224603975, "equivalence_class": null, "member...

[ { "shift": 177.21366053494208, "integral": 0.0009437176882003, "intensity": 0.0502888841406105, "width": 0.0119361614398807 }, { "shift": 69.34176880076315, "integral": 0.0022649228368943, "intensity": 0.1206933387486622, "width": 0.0119361614398807 }, { "shift": 62.06828...

nmrpeak-mst-nmr:train:100026

NMRPeak-MST-NMR

Cc1ccc(-c2c(C)n[nH]c2N)cc1

C11H13N3

null

[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "N", "C", "C" ]

[ { "shift": 9.68290005972524, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 9.671930367954923, "range_max": 9.693869751495557, "range_half_span": 0.010969691770316814, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 150.2752546097418, "integral": 0.0009437214907488, "intensity": 0.0502853483744167, "width": 0.0119380528977552 }, { "shift": 143.1200385903801, "integral": 0.0009437245490598, "intensity": 0.0502854639525522, "width": 0.0119380528977552 }, { "shift": 140.72224...

nmrpeak-mst-nmr:train:100027

NMRPeak-MST-NMR

C(=C1CCNCC1)c1cc2ccccc2s1

C14H15NS

null

[ "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S" ]

[ { "shift": 8.01855925817011, "integration": 1, "multiplicity_raw": "ddd", "multiplicity": "ddd", "j_values": [ 1.23876953125, 2.3936767578125, 7.310546875 ], "range_min": 7.990013626669674, "range_max": 8.047460763172198, "range_half_span": 0.02872356825126232, ...

[ { "shift": 147.86029767012252, "integral": 0.0009437304176769, "intensity": 0.0502771000363139, "width": 0.0119424745634879 }, { "shift": 141.05416310411812, "integral": 0.0009437306372273, "intensity": 0.050277106339274, "width": 0.0119424745634879 }, { "shift": 139.0340...

nmrpeak-mst-nmr:train:100028

NMRPeak-MST-NMR

CC(=CO)C(c1ccc(F)cc1)c1ccc(F)cc1

C16H14F2O

null

[ "C", "C", "C", "O", "C", "C", "C", "C", "C", "F", "C", "C", "C", "C", "C", "C", "F", "C", "C" ]

[ { "shift": 7.335074524427922, "integration": 4, "multiplicity_raw": "m", "multiplicity": "m", "j_values": [], "range_min": 7.307668702275071, "range_max": 7.360331539118886, "range_half_span": 0.02633141842190767, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 162.86895228038563, "integral": 0.0009466430503677, "intensity": 0.0502123015586428, "width": 0.0119775445269493 }, { "shift": 160.89654668696764, "integral": 0.0009466807284623, "intensity": 0.0502143070954146, "width": 0.0119775445269493 }, { "shift": 148.953...

nmrpeak-mst-nmr:train:100029

NMRPeak-MST-NMR

NNC(=O)Cc1ccc(F)cc1Cl

C8H8ClFN2O

null

[ "N", "N", "C", "O", "C", "C", "C", "C", "C", "F", "C", "C", "Cl" ]

[ { "shift": 8.479169564212032, "integration": 1, "multiplicity_raw": "t", "multiplicity": "t", "j_values": [ 3.845703125 ], "range_min": 8.45347670892037, "range_max": 8.504845738256774, "range_half_span": 0.02568451466820232, "equivalence_class": null, "member_shift...

[ { "shift": 171.4758129629911, "integral": 0.000946585070608, "intensity": 0.0502213470718115, "width": 0.0119730659677662 }, { "shift": 162.71444068273172, "integral": 0.0004732917516674, "intensity": 0.0251106186898011, "width": 0.0119730659677662 }, { "shift": 160.74203...

nmrpeak-mst-nmr:train:10003

NMRPeak-MST-NMR

COC(=O)COc1c(C(=O)OC)sc2cc(CC(=O)N3CCCCC3)ccc12

C20H23NO6S

null

[ "C", "O", "C", "O", "C", "O", "C", "C", "C", "O", "O", "C", "S", "C", "C", "C", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C" ]

[ { "shift": 7.877773166787923, "integration": 1, "multiplicity_raw": "dq", "multiplicity": "dq", "j_values": [ 0.903564453125, 2.16796875 ], "range_min": 7.856086592496078, "range_max": 7.899669713765028, "range_half_span": 0.021791560634474738, "equivalence_class"...

[ { "shift": 170.53533174694277, "integral": 0.0009437389940751, "intensity": 0.0502703818156672, "width": 0.0119460903981884 }, { "shift": 169.07224172112288, "integral": 0.0009437391137532, "intensity": 0.0502703908962672, "width": 0.0119460903981884 }, { "shift": 164.524...

nmrpeak-mst-nmr:train:100030

NMRPeak-MST-NMR

Cc1cc(C(O)=S)c(Cl)cc1Cl

C8H6Cl2OS

null

[ "C", "C", "C", "C", "C", "O", "S", "C", "Cl", "C", "C", "Cl" ]

[ { "shift": 7.366972827266309, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 7.357556737775426, "range_max": 7.376388916757192, "range_half_span": 0.009416089490883017, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 200.9836276949705, "integral": 0.0009437285302704, "intensity": 0.0502787929827635, "width": 0.0119415671877627 }, { "shift": 135.4631372036251, "integral": 0.0009436825276623, "intensity": 0.0502770317734391, "width": 0.0119415671877627 }, { "shift": 134.94619...

nmrpeak-mst-nmr:train:100031

NMRPeak-MST-NMR

COc1ccccc1Oc1c(N)ncnc1Cl

C11H10ClN3O2

null

[ "C", "O", "C", "C", "C", "C", "C", "C", "O", "C", "C", "N", "N", "C", "N", "C", "Cl" ]

[ { "shift": 8.193543690494895, "integration": 1, "multiplicity_raw": "s", "multiplicity": "s", "j_values": [], "range_min": 8.18322483211191, "range_max": 8.203862548877881, "range_half_span": 0.010318858382985852, "equivalence_class": null, "member_shifts": null }, { ...

[ { "shift": 161.30088739884093, "integral": 0.0009437253218428, "intensity": 0.0502816431924455, "width": 0.0119400377833387 }, { "shift": 150.097852559675, "integral": 0.0009437214721791, "intensity": 0.0502815101951204, "width": 0.0119400377833387 }, { "shift": 149.12881...

nmrpeak-mst-nmr:train:100032

NMRPeak-MST-NMR

CC(C)(C)OC(=O)N1CCC2(CNC(=O)c3cc(-c4ccnc(Cl)n4)[nH]c32)C1

C19H22ClN5O3

null

[ "C", "C", "C", "C", "O", "C", "O", "N", "C", "C", "C", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "N", "C", "Cl", "N", "N", "C", "C" ]

[ { "shift": 8.788389472632565, "integration": 1, "multiplicity_raw": "d", "multiplicity": "d", "j_values": [ 4.5751953125 ], "range_min": 8.76835147443438, "range_max": 8.808508452871914, "range_half_span": 0.02007848921876665, "equivalence_class": null, "member_shif...

[ { "shift": 162.82501899027525, "integral": 0.0009438719482523, "intensity": 0.0502474168048626, "width": 0.0119585758442885 }, { "shift": 161.72436326029074, "integral": 0.0009438725043601, "intensity": 0.0502474464094957, "width": 0.0119585758442885 }, { "shift": 155.616...

nmrpeak-mst-nmr:train:100033

NMRPeak-MST-NMR

CN(Cc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1

C26H25Cl2F3N2

null

[ "C", "N", "C", "C", "C", "C", "C", "C", "F", "F", "F", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "C", "Cl", "C" ]

[ { "shift": 7.590985395202188, "integration": 2, "multiplicity_raw": "dq", "multiplicity": "dq", "j_values": [ 1.424072265625, 7.507080078125 ], "range_min": 7.561634613192186, "range_max": 7.6212874466210545, "range_half_span": 0.029826416714434423, "equivalence_c...

[ { "shift": 140.2072433532239, "integral": 0.0009479150138667, "intensity": 0.0500971128206622, "width": 0.0120458327111971 }, { "shift": 139.18098203606115, "integral": 0.0009479128867124, "intensity": 0.0500970004009957, "width": 0.0120458327111971 }, { "shift": 138.3931...