Datasets:

SpectrumWorld
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SA-MolNMR-SI-240K

id int64 4 251k	smiles large_stringlengths 5 80	atom_count int64 6 170	molecular_formula large_stringlengths 3 18	tokenized_input large_stringlengths 85 1.84k	nmr_1h large_stringlengths 27 1k	nmr_13c large_stringlengths 26 1.62k
179,878	COc1cc(Br)c(C2=N[C@@H](C(C)(C)C)CO2)cc1OC	40	C15H20BrNO3	{"1HNMR": [[7.21, 0.0, "s", "1H", []], [7.08, 0.0, "s", "1H", []], [4.35, 0.0, "dd", "1H", [10.4, 8.8]], [4.24, 0.0, "t", "1H", [8.2]], [4.09, 0.0, "dd", "1H", [10.2, 8.2]], [3.89, 0.0, "d", "6H", [2.0]], [0.99, 0.0, "s", "9H", []]], "13CNMR": [162.35, 150.79, 147.83, 121.62, 116.38, 113.43, 112.96, 76.59, 68.68, 56.18...	[[7.21, 0.0, "s", "1H", []], [7.08, 0.0, "s", "1H", []], [4.35, 0.0, "dd", "1H", [10.4, 8.8]], [4.24, 0.0, "t", "1H", [8.2]], [4.09, 0.0, "dd", "1H", [10.2, 8.2]], [3.89, 0.0, "d", "6H", [2.0]], [0.99, 0.0, "s", "9H", []]]	[162.35, 150.79, 147.83, 121.62, 116.38, 113.43, 112.96, 76.59, 68.68, 56.18, 56.07, 34.0, 25.9]
143,962	CC1Oc2cc(O)ccc2C=C1C=O	24	C11H10O3	{"1HNMR": [[2.33, 0.0, "s", "3H", []], [4.87, 0.0, "d", "2H", [1.1]], [6.33, 0.0, "d", "1H", [2.2]], [6.49, 0.0, "dd", "1H", [8.3, 2.2]], [7.17, 0.0, "d", "1H", [8.3]], [7.53, 0.0, "s", "1H", []], [9.01, 0.0, "s", "1H", []]], "13CNMR": [25.9, 65.8, 104.7, 111.5, 115.2, 129.0, 132.7, 136.0, 159.1, 163.4, 196.7]}	[[2.33, 0.0, "s", "3H", []], [4.87, 0.0, "d", "2H", [1.1]], [6.33, 0.0, "d", "1H", [2.2]], [6.49, 0.0, "dd", "1H", [8.3, 2.2]], [7.17, 0.0, "d", "1H", [8.3]], [7.53, 0.0, "s", "1H", []], [9.01, 0.0, "s", "1H", []]]	[25.9, 65.8, 104.7, 111.5, 115.2, 129.0, 132.7, 136.0, 159.1, 163.4, 196.7]
190,330	CC(CC(F)(F)c1ccc(C(F)(F)F)cc1)(Nc1ccccc1)c1ccccc1	49	C23H20F5N	{"1HNMR": [[7.56, 0.0, "d", "2H", [8.2]], [7.44, 0.05, "m", "4H", []], [7.3, 0.03, "m", "2H", []], [7.225, 0.025, "m", "1H", []], [6.975, 0.045, "m", "2H", []], [6.645, 0.035, "m", "1H", []], [6.18, 0.04, "m", "2H", []], [4.33, 0.0, "s", "1H", []], [2.965, 0.075, "m", "1H", []], [2.735, 0.085, "m", "1H", []], [1.84, 0....	[[7.56, 0.0, "d", "2H", [8.2]], [7.44, 0.05, "m", "4H", []], [7.3, 0.03, "m", "2H", []], [7.225, 0.025, "m", "1H", []], [6.975, 0.045, "m", "2H", []], [6.645, 0.035, "m", "1H", []], [6.18, 0.04, "m", "2H", []], [4.33, 0.0, "s", "1H", []], [2.965, 0.075, "m", "1H", []], [2.735, 0.085, "m", "1H", []], [1.84, 0.0, "s", "3...	[146.2, 145.2, 141.2, 131.8, 128.7, 128.6, 126.8, 125.6, 125.4, 125.3, 123.6, 122.0, 5.0, 117.6, 115.7, 57.7, 48.3, 27.6]
227,017	CC(C)=COC(=O)c1ccccc1C	28	C12H14O2	{"1HNMR": [[7.89, 0.0, "d", "1H", [7.8]], [7.27, 0.05, "m", "1H", []], [7.125, 0.055, "m", "2H", []], [6.99, 0.0, "s", "1H", []], [2.52, 0.0, "s", "3H", []], [1.68, 0.0, "s", "3H", []], [1.6, 0.0, "s", "3H", []]], "13CNMR": [164.58, 140.84, 132.38, 131.92, 130.91, 130.19, 128.99, 125.88, 118.52, 21.98, 19.85, 16.05]}	[[7.89, 0.0, "d", "1H", [7.8]], [7.27, 0.05, "m", "1H", []], [7.125, 0.055, "m", "2H", []], [6.99, 0.0, "s", "1H", []], [2.52, 0.0, "s", "3H", []], [1.68, 0.0, "s", "3H", []], [1.6, 0.0, "s", "3H", []]]	[164.58, 140.84, 132.38, 131.92, 130.91, 130.19, 128.99, 125.88, 118.52, 21.98, 19.85, 16.05]
78,864	NCC(=O)N(C(=O)c1ccccc1)c1ccccc1	33	C15H14N2O2	{"1HNMR": [[5.21, 0.0, "d", "1H", [9.8]], [7.08, 0.0, "t", "1H", [7.4]], [7.33, 0.0, "t", "2H", [8.0]], [7.42, 0.0, "s", "1H", []], [7.53, 0.0, "t", "2H", [7.5]], [7.59, 0.0, "t", "1H", [7.3]], [7.66, 0.0, "s", "1H", []], [7.67, 0.0, "d", "2H", [7.8]], [7.89, 0.0, "d", "2H", [7.2]], [8.38, 0.0, "d", "1H", [9.8]], [10.2...	[[5.21, 0.0, "d", "1H", [9.8]], [7.08, 0.0, "t", "1H", [7.4]], [7.33, 0.0, "t", "2H", [8.0]], [7.42, 0.0, "s", "1H", []], [7.53, 0.0, "t", "2H", [7.5]], [7.59, 0.0, "t", "1H", [7.3]], [7.66, 0.0, "s", "1H", []], [7.67, 0.0, "d", "2H", [7.8]], [7.89, 0.0, "d", "2H", [7.2]], [8.38, 0.0, "d", "1H", [9.8]], [10.23, 0.0, "s...	[55.9, 92.9, 119.5, 123.2, 123.7, 127.4, 128.4, 128.7, 131.7, 133.7, 138.6, 165.9, 166.3]
154,149	CC[C@H]1CN(C(=O)OCc2ccccc2)C2(CC)CC12	43	C17H23NO2	{"1HNMR": [[7.335, 0.055, "m", "5H", []], [5.11, 0.0, "d", "1H", [13.0]], [5.07, 0.0, "d", "1H", [13.0]], [3.56, 0.0, "dd", "1H", [11.4, 7.8]], [3.27, 0.0, "dd", "1H", [11.4, 5.5]], [2.44, 0.0, "dt", "1H", [14.3, 7.3]], [1.99, 0.04, "m", "1H", []], [1.455, 0.045, "m", "2H", []], [1.26, 0.03, "m", "1H", []], [1.14, 0.0,...	[[7.335, 0.055, "m", "5H", []], [5.11, 0.0, "d", "1H", [13.0]], [5.07, 0.0, "d", "1H", [13.0]], [3.56, 0.0, "dd", "1H", [11.4, 7.8]], [3.27, 0.0, "dd", "1H", [11.4, 5.5]], [2.44, 0.0, "dt", "1H", [14.3, 7.3]], [1.99, 0.04, "m", "1H", []], [1.455, 0.045, "m", "2H", []], [1.26, 0.03, "m", "1H", []], [1.14, 0.0, "ddd", "1...	[154.8, 136.8, 127.7, 127.0, 126.7, 65.2, 55.3, 47.8, 40.2, 27.2, 27.0, 24.7, 20.8, 11.0, 9.4]
196,633	COc1ccc(OC)c(C(CO)c2ccccc2)c1	37	C16H18O3	{"1HNMR": [[1.61, 0.0, "<unk>", "1H", []], [3.66, 0.0, "s", "3H", []], [3.67, 0.0, "s", "3H", []], [4.05, 0.0, "d", "2H", [4.8]], [4.56, 0.0, "t", "1H", [7.2]], [6.69, 0.05, "m", "3H", []], [7.185, 0.045, "m", "5H", []]], "13CNMR": [46.5, 55.6, 56.1, 65.4, 111.2, 111.8, 115.3, 126.6, 128.4, 128.5, 131.2, 141.1, 151.7, ...	[[1.61, 0.0, "<unk>", "1H", []], [3.66, 0.0, "s", "3H", []], [3.67, 0.0, "s", "3H", []], [4.05, 0.0, "d", "2H", [4.8]], [4.56, 0.0, "t", "1H", [7.2]], [6.69, 0.05, "m", "3H", []], [7.185, 0.045, "m", "5H", []]]	[46.5, 55.6, 56.1, 65.4, 111.2, 111.8, 115.3, 126.6, 128.4, 128.5, 131.2, 141.1, 151.7, 153.6]
87,712	CCOC(=O)CCc1cc(C)cc(C(F)(F)F)c1	33	C13H15F3O2	{"1HNMR": [[7.26, 0.04, "m", "2H", []], [7.2, 0.0, "s", "1H", []], [4.13, 0.0, "q", "2H", [7.1]], [2.96, 0.0, "t", "2H", [7.7]], [2.62, 0.0, "t", "2H", [7.7]], [2.38, 0.0, "s", "3H", []], [1.23, 0.0, "t", "3H", [7.1]]], "13CNMR": [172.7, 141.5, 139.1, 132.7, 130.85, 127.2, 123.91, 122.32, 60.7, 35.8, 30.8, 21.4, 14.3]}	[[7.26, 0.04, "m", "2H", []], [7.2, 0.0, "s", "1H", []], [4.13, 0.0, "q", "2H", [7.1]], [2.96, 0.0, "t", "2H", [7.7]], [2.62, 0.0, "t", "2H", [7.7]], [2.38, 0.0, "s", "3H", []], [1.23, 0.0, "t", "3H", [7.1]]]	[172.7, 141.5, 139.1, 132.7, 130.85, 127.2, 123.91, 122.32, 60.7, 35.8, 30.8, 21.4, 14.3]
246,761	COc1cc(-c2cccc(-c3nccc(-c4ccccc4)n3)c2)ccn1	43	C22H17N3O	{"1HNMR": [[8.85, 0.0, "d", "1H", [5.6]], [8.66, 0.0, "d", "2H", [8.4]], [8.49, 0.0, "d", "1H", [2.4]], [8.24, 0.01, "m", "2H", []], [7.89, 0.0, "d", "1H", [8.8]], [7.68, 0.0, "d", "2H", [8.4]], [7.61, 0.0, "d", "1H", [5.6]], [7.55, 0.01, "m", "3H", []], [6.86, 0.0, "d", "1H", [8.8]], [4.0, 0.0, "s", "3H", []]], "13CNM...	[[8.85, 0.0, "d", "1H", [5.6]], [8.66, 0.0, "d", "2H", [8.4]], [8.49, 0.0, "d", "1H", [2.4]], [8.24, 0.01, "m", "2H", []], [7.89, 0.0, "d", "1H", [8.8]], [7.68, 0.0, "d", "2H", [8.4]], [7.61, 0.0, "d", "1H", [5.6]], [7.55, 0.01, "m", "3H", []], [6.86, 0.0, "d", "1H", [8.8]], [4.0, 0.0, "s", "3H", []]]	[164.0, 163.7, 163.6, 157.7, 145.0, 139.8, 137.2, 136.7, 130.8, 129.3, 128.8, 127.0, 126.4, 114.3, 110.7, 53.4]
159,857	C/C(Cl)=C\CN(CC=Cc1ccccc1)S(=O)(=O)c1cccc(C)c1	47	C20H22ClNO2S	{"1HNMR": [[7.73, 0.0, "d", "2H", [8.1]], [7.28, 0.0, "td", "6H", [12.5, 5.8]], [6.43, 0.0, "d", "1H", [15.8]], [5.93, 0.0, "dt", "1H", [15.8, 6.8]], [5.74, 0.0, "dt", "1H", [15.0, 7.2]], [5.62, 0.0, "dt", "1H", [15.0, 6.5]], [3.97, 0.0, "<unk>", "4H", [7.9]], [3.85, 0.0, "d", "2H", [6.1]], [2.43, 0.0, "s", "3H", []]],...	[[7.73, 0.0, "d", "2H", [8.1]], [7.28, 0.0, "td", "6H", [12.5, 5.8]], [6.43, 0.0, "d", "1H", [15.8]], [5.93, 0.0, "dt", "1H", [15.8, 6.8]], [5.74, 0.0, "dt", "1H", [15.0, 7.2]], [5.62, 0.0, "dt", "1H", [15.0, 6.5]], [3.97, 0.0, "<unk>", "4H", [7.9]], [3.85, 0.0, "d", "2H", [6.1]], [2.43, 0.0, "s", "3H", []]]	[143.73, 137.37, 136.33, 134.55, 130.44, 130.04, 129.59, 128.83, 128.23, 127.47, 126.68, 123.75, 49.57, 48.2, 44.24, 21.77]
246,117	CNc1nnnn1-c1cccc(Br)c1	22	C8H8BrN5	{"1HNMR": [[7.64, 0.02, "m", "1H", []], [7.58, 0.03, "m", "1H", []], [7.415, 0.065, "m", "2H", []], [4.98, 0.0, "<unk>", "1H", []], [3.09, 0.0, "d", "3H", [5.2]]], "13CNMR": [155.19, 134.26, 132.69, 131.38, 126.82, 123.47, 122.35, 30.82]}	[[7.64, 0.02, "m", "1H", []], [7.58, 0.03, "m", "1H", []], [7.415, 0.065, "m", "2H", []], [4.98, 0.0, "<unk>", "1H", []], [3.09, 0.0, "d", "3H", [5.2]]]	[155.19, 134.26, 132.69, 131.38, 126.82, 123.47, 122.35, 30.82]
96,629	C(#Cc1ccccc1)CCOc1ccccc1	31	C16H14O	{"1HNMR": [[6.415, 0.005, "m", "5H", []], [6.34, 0.03, "m", "2H", []], [6.0, 0.06, "m", "3H", []], [3.17, 0.02, "m", "2H", []], [2.765, 0.025, "m", "2H", []]], "13CNMR": [158.24, 132.17, 129.62, 128.82, 128.35, 122.18, 121.45, 114.78, 83.7, 77.52, 77.24, 77.09, 76.67, 67.99, 41.94]}	[[6.415, 0.005, "m", "5H", []], [6.34, 0.03, "m", "2H", []], [6.0, 0.06, "m", "3H", []], [3.17, 0.02, "m", "2H", []], [2.765, 0.025, "m", "2H", []]]	[158.24, 132.17, 129.62, 128.82, 128.35, 122.18, 121.45, 114.78, 83.7, 77.52, 77.24, 77.09, 76.67, 67.99, 41.94]
194,224	C=C[C@H](CCOCc1ccccc1)Cc1nc2ccccc2s1	44	C20H21NOS	{"1HNMR": [[7.97, 0.04, "m", "1H", []], [7.81, 0.0, "dd", "1H", [7.9, 1.3]], [7.42, 0.0, "ddd", "1H", [8.3, 7.2, 1.3]], [7.32, 0.03, "m", "5H", []], [7.255, 0.025, "m", "1H", []], [5.68, 0.0, "ddd", "1H", [17.0, 10.3, 8.6]], [4.995, 0.125, "m", "2H", []], [4.46, 0.0, "d", "2H", [2.6]], [3.505, 0.105, "m", "2H", []], [3...	[[7.97, 0.04, "m", "1H", []], [7.81, 0.0, "dd", "1H", [7.9, 1.3]], [7.42, 0.0, "ddd", "1H", [8.3, 7.2, 1.3]], [7.32, 0.03, "m", "5H", []], [7.255, 0.025, "m", "1H", []], [5.68, 0.0, "ddd", "1H", [17.0, 10.3, 8.6]], [4.995, 0.125, "m", "2H", []], [4.46, 0.0, "d", "2H", [2.6]], [3.505, 0.105, "m", "2H", []], [3.175, 0.13...	[170.13, 153.15, 140.13, 138.5, 135.39, 128.39, 127.71, 127.58, 125.88, 124.73, 122.65, 121.5, 116.5, 73.0, 67.93, 41.45, 39.92, 34.27]
211,458	O=C(O)C(Oc1ccccc1C#Cc1ccc(F)cc1)c1ccccc1	41	C22H15FO3	{"1HNMR": [[13.34, 0.0, "s", "1H", []], [7.68, 0.0, "d", "2H", [7.2]], [7.57, 0.0, "dd", "2H", [8.6, 5.6]], [7.52, 0.0, "dd", "1H", [7.7, 1.3]], [7.46, 0.03, "m", "2H", []], [7.38, 0.04, "m", "2H", []], [7.31, 0.0, "t", "2H", [8.8]], [7.015, 0.055, "m", "2H", []], [5.97, 0.0, "s", "1H", []]], "13CNMR": [170.6, 161.9, 1...	[[13.34, 0.0, "s", "1H", []], [7.68, 0.0, "d", "2H", [7.2]], [7.57, 0.0, "dd", "2H", [8.6, 5.6]], [7.52, 0.0, "dd", "1H", [7.7, 1.3]], [7.46, 0.03, "m", "2H", []], [7.38, 0.04, "m", "2H", []], [7.31, 0.0, "t", "2H", [8.8]], [7.015, 0.055, "m", "2H", []], [5.97, 0.0, "s", "1H", []]]	[170.6, 161.9, 157.7, 136.1, 133.3, 132.7, 130.2, 128.7, 128.5, 127.0, 121.4, 119.2, 116.1, 113.2, 112.2, 92.4, 85.8, 77.4]
48,125	Cc1ccc(S(=O)(=O)N2CC2CC(c2ccccc2)c2ccccc2)cc1	50	C23H23NO2S	{"1HNMR": [[7.73, 0.0, "d", "2H", [8.3]], [7.28, 0.06, "m", "6H", []], [7.17, 0.05, "m", "6H", []], [3.98, 0.04, "m", "1H", []], [2.645, 0.055, "m", "1H", []], [2.49, 0.0, "d", "1H", [7.0]], [2.45, 0.0, "s", "3H", []], [2.275, 0.055, "m", "1H", []], [2.09, 0.06, "m", "1H", []], [1.98, 0.0, "d", "1H", [4.5]]], "13CNMR":...	[[7.73, 0.0, "d", "2H", [8.3]], [7.28, 0.06, "m", "6H", []], [7.17, 0.05, "m", "6H", []], [3.98, 0.04, "m", "1H", []], [2.645, 0.055, "m", "1H", []], [2.49, 0.0, "d", "1H", [7.0]], [2.45, 0.0, "s", "3H", []], [2.275, 0.055, "m", "1H", []], [2.09, 0.06, "m", "1H", []], [1.98, 0.0, "d", "1H", [4.5]]]	[144.5, 144.1, 143.0, 134.5, 129.6, 128.6, 128.5, 128.1, 128.0, 127.4, 126.6, 126.4, 48.9, 38.9, 37.6, 33.9, 21.6]
96,232	Cc1ccc(/N=N/c2c(C(=O)c3ccccc3)n(C(C)C)c3ccccc23)cc1	52	C25H23N3O	{"1HNMR": [[8.63, 0.0, "d", "1H", [7.9]], [7.98, 0.0, "dd", "2H", [8.2, 1.0]], [7.65, 0.0, "d", "1H", [8.4]], [7.61, 0.0, "t", "1H", [7.4]], [7.46, 0.0, "t", "2H", [7.8]], [7.415, 0.015, "m", "1H", []], [7.36, 0.0, "t", "1H", [7.5]], [7.24, 0.0, "d", "2H", [8.2]], [7.08, 0.0, "d", "2H", [8.2]], [4.975, 0.035, "<unk>", ...	[[8.63, 0.0, "d", "1H", [7.9]], [7.98, 0.0, "dd", "2H", [8.2, 1.0]], [7.65, 0.0, "d", "1H", [8.4]], [7.61, 0.0, "t", "1H", [7.4]], [7.46, 0.0, "t", "2H", [7.8]], [7.415, 0.015, "m", "1H", []], [7.36, 0.0, "t", "1H", [7.5]], [7.24, 0.0, "d", "2H", [8.2]], [7.08, 0.0, "d", "2H", [8.2]], [4.975, 0.035, "<unk>", "1H", [7.0...	[191.25, 151.86, 139.89, 139.77, 138.34, 136.52, 135.47, 133.4, 130.61, 129.49, 128.31, 125.3, 124.61, 123.48, 122.1, 118.72, 112.31, 49.88, 21.96, 21.45]
65,159	COc1cccc2c(C(C(C)C)S(=O)(=O)c3ccc(C)cc3)c[nH]c12	48	C20H23NO3S	{"1HNMR": [[8.5, 0.0, "<unk>", "1H", []], [7.44, 0.0, "d", "2H", [8.3]], [7.34, 0.0, "s", "1H", []], [7.0, 0.0, "d", "2H", [7.9]], [6.885, 0.005, "m", "2H", []], [6.55, 0.01, "m", "1H", []], [4.33, 0.0, "d", "1H", [5.3]], [3.91, 0.0, "s", "3H", []], [2.99, 0.04, "m", "1H", []], [2.23, 0.0, "s", "3H", []], [1.13, 0.0, "...	[[8.5, 0.0, "<unk>", "1H", []], [7.44, 0.0, "d", "2H", [8.3]], [7.34, 0.0, "s", "1H", []], [7.0, 0.0, "d", "2H", [7.9]], [6.885, 0.005, "m", "2H", []], [6.55, 0.01, "m", "1H", []], [4.33, 0.0, "d", "1H", [5.3]], [3.91, 0.0, "s", "3H", []], [2.99, 0.04, "m", "1H", []], [2.23, 0.0, "s", "3H", []], [1.13, 0.0, "d", "3H", ...	[146.0, 143.6, 136.7, 129.5, 129.1, 128.4, 125.9, 125.1, 120.3, 111.2, 106.4, 102.0, 68.8, 55.4, 28.5, 22.5, 21.5, 19.6]
91,711	Cc1cc2c3c(Cl)c4cc(Br)ccc4nc3ccc2n1C	33	C17H12BrClN2	{"1HNMR": [[8.66, 0.0, "d", "1H", [2.0]], [8.08, 0.0, "d", "1H", [8.0]], [7.815, 0.055, "m", "3H", []], [7.58, 0.0, "s", "1H", []], [3.83, 0.0, "s", "3H", []], [2.54, 0.0, "s", "3H", []]], "13CNMR": [143.2, 138.5, 136.1, 134.0, 133.6, 132.0, 127.4, 126.6, 123.7, 121.8, 121.7, 120.2, 119.3, 117.2, 107.5, 31.2, 14.0]}	[[8.66, 0.0, "d", "1H", [2.0]], [8.08, 0.0, "d", "1H", [8.0]], [7.815, 0.055, "m", "3H", []], [7.58, 0.0, "s", "1H", []], [3.83, 0.0, "s", "3H", []], [2.54, 0.0, "s", "3H", []]]	[143.2, 138.5, 136.1, 134.0, 133.6, 132.0, 127.4, 126.6, 123.7, 121.8, 121.7, 120.2, 119.3, 117.2, 107.5, 31.2, 14.0]
48,929	Cc1ccc(C(C)C)o1	21	C8H12O	{"1HNMR": [[5.84, 0.0, "br", "1H", []], [2.9, 0.0, "m", "1H", []], [2.28, 0.0, "s", "3H", []], [1.25, 0.0, "s", "3H", []], [1.24, 0.0, "s", "3H", []]], "13CNMR": [160.3, 150.2, 105.8, 103.3, 28.0, 21.5, 13.7]}	[[5.84, 0.0, "br", "1H", []], [2.9, 0.0, "m", "1H", []], [2.28, 0.0, "s", "3H", []], [1.25, 0.0, "s", "3H", []], [1.24, 0.0, "s", "3H", []]]	[160.3, 150.2, 105.8, 103.3, 28.0, 21.5, 13.7]
172,349	CCC(=O)C=C[Si](C)(C)C(C)(C)C	35	C11H22OSi	{"1HNMR": [[0.05, 0.0, "s", "6H", []], [0.86, 0.0, "s", "9H", []], [1.06, 0.0, "t", "3H", [7.3]], [2.59, 0.0, "q", "2H", [7.3]], [6.47, 0.0, "dd", "1H", [19.2, 0.7]], [7.03, 0.0, "d", "1H", [19.2]]], "13CNMR": [8.15, 16.7, 26.5, 32.9, 143.5, 144.0, 200.5]}	[[0.05, 0.0, "s", "6H", []], [0.86, 0.0, "s", "9H", []], [1.06, 0.0, "t", "3H", [7.3]], [2.59, 0.0, "q", "2H", [7.3]], [6.47, 0.0, "dd", "1H", [19.2, 0.7]], [7.03, 0.0, "d", "1H", [19.2]]]	[8.15, 16.7, 26.5, 32.9, 143.5, 144.0, 200.5]
218,933	C[Si](C)(c1ccccc1)[C@@H](Cc1ccc2ccc(Cl)cc2n1)c1ccc(F)cc1	52	C25H23ClFNSi	{"1HNMR": [[7.96, 0.0, "d", "1H", [1.6]], [7.8, 0.0, "d", "1H", [8.4]], [7.58, 0.0, "d", "1H", [8.4]], [7.355, 0.065, "m", "6H", []], [7.02, 0.0, "d", "1H", [8.4]], [6.88, 0.02, "m", "2H", []], [6.78, 0.02, "m", "2H", []], [3.37, 0.06, "m", "2H", []], [3.03, 0.0, "dd", "1H", [1.0, 5.6]], [0.31, 0.0, "s", "3H", []], [0....	[[7.96, 0.0, "d", "1H", [1.6]], [7.8, 0.0, "d", "1H", [8.4]], [7.58, 0.0, "d", "1H", [8.4]], [7.355, 0.065, "m", "6H", []], [7.02, 0.0, "d", "1H", [8.4]], [6.88, 0.02, "m", "2H", []], [6.78, 0.02, "m", "2H", []], [3.37, 0.06, "m", "2H", []], [3.03, 0.0, "dd", "1H", [1.0, 5.6]], [0.31, 0.0, "s", "3H", []], [0.27, 0.0, "...	[163.0, 160.5, 148.1, 137.4, 136.7, 135.5, 135.0, 134.2, 129.3, 129.2, 128.6, 127.9, 127.7, 126.6, 125.0, 121.4, 114.7, 39.0, 35.3, 4.0, 5.1]
91,922	Oc1ccccc1C#Cc1ccc(Br)cc1	25	C14H9BrO	{"1HNMR": [[5.85, 0.0, "s", "1H", []], [6.9, 0.0, "ddd", "1H", [1.1, 7.5, 7.6]], [6.98, 0.0, "dd", "1H", [1.1, 8.3]], [7.27, 0.0, "ddd", "1H", [1.5, 7.5, 8.3]], [7.38, 0.0, "d", "2H", [8.5]], [7.4, 0.0, "dd", "1H", [1.5, 7.6]], [7.49, 0.0, "d", "2H", [8.5]]], "13CNMR": [84.3, 95.1, 109.2, 114.8, 120.5, 121.3, 123.1, 13...	[[5.85, 0.0, "s", "1H", []], [6.9, 0.0, "ddd", "1H", [1.1, 7.5, 7.6]], [6.98, 0.0, "dd", "1H", [1.1, 8.3]], [7.27, 0.0, "ddd", "1H", [1.5, 7.5, 8.3]], [7.38, 0.0, "d", "2H", [8.5]], [7.4, 0.0, "dd", "1H", [1.5, 7.6]], [7.49, 0.0, "d", "2H", [8.5]]]	[84.3, 95.1, 109.2, 114.8, 120.5, 121.3, 123.1, 130.7, 131.7, 131.8, 132.9, 156.5]
54,646	O=C1c2ccccc2C(=O)N1CO	20	C9H7NO3	{"1HNMR": [[3.89, 0.0, "<unk>", "1H", []], [5.25, 0.0, "s", "2H", []], [7.76, 0.03, "m", "2H", []], [7.895, 0.035, "m", "2H", []]], "13CNMR": [61.7, 123.9, 132.0, 134.6, 168.0]}	[[3.89, 0.0, "<unk>", "1H", []], [5.25, 0.0, "s", "2H", []], [7.76, 0.03, "m", "2H", []], [7.895, 0.035, "m", "2H", []]]	[61.7, 123.9, 132.0, 134.6, 168.0]
162,139	COc1c(F)c(F)c(NC(=O)OCc2ccccc2)c(F)c1F	34	C15H11F4NO3	{"1HNMR": [[7.405, 0.095, "m", "5H", []], [6.21, 0.0, "<unk>", "1H", []], [5.21, 0.0, "s", "2H", []], [4.06, 0.0, "s", "3H", []]], "13CNMR": [153.6, 143.3, 141.1, 137.1, 135.4, 128.6, 128.5, 128.3, 110.3, 68.2, 62.3]}	[[7.405, 0.095, "m", "5H", []], [6.21, 0.0, "<unk>", "1H", []], [5.21, 0.0, "s", "2H", []], [4.06, 0.0, "s", "3H", []]]	[153.6, 143.3, 141.1, 137.1, 135.4, 128.6, 128.5, 128.3, 110.3, 68.2, 62.3]
120,564	COc1cc(OC)c2c(c1)OC(=O)C[C@@H]2c1ccc2c(c1)OCO2	40	C18H16O6	{"1HNMR": [[6.68, 0.0, "d", "1H", [8.0]], [6.56, 0.03, "m", "2H", []], [6.31, 0.0, "d", "1H", [2.0]], [6.27, 0.0, "d", "1H", [2.0]], [5.89, 0.0, "s", "2H", []], [4.47, 0.0, "t", "1H", [4.0]], [3.81, 0.0, "s", "3H", []], [3.75, 0.0, "s", "3H", []], [2.96, 0.0, "d", "2H", [4.4]]], "13CNMR": [167.6, 160.7, 157.3, 153.0, 1...	[[6.68, 0.0, "d", "1H", [8.0]], [6.56, 0.03, "m", "2H", []], [6.31, 0.0, "d", "1H", [2.0]], [6.27, 0.0, "d", "1H", [2.0]], [5.89, 0.0, "s", "2H", []], [4.47, 0.0, "t", "1H", [4.0]], [3.81, 0.0, "s", "3H", []], [3.75, 0.0, "s", "3H", []], [2.96, 0.0, "d", "2H", [4.4]]]	[167.6, 160.7, 157.3, 153.0, 148.0, 146.6, 135.4, 119.7, 108.5, 107.4, 106.0, 101.0, 95.1, 93.9, 55.9, 55.6, 37.4, 34.2]
153,024	O=c1[nH]c2c(Cc3ccccc3)ccc(Cc3ccccc3)c2o1	41	C21H17NO2	{"1HNMR": [[8.89, 0.0, "s", "1H", []], [7.275, 0.075, "m", "10H", []], [6.94, 0.0, "d", "1H", [8.0]], [6.88, 0.0, "d", "1H", [8.0]], [4.07, 0.0, "s", "2H", []], [4.03, 0.0, "s", "2H", []]], "13CNMR": [156.0, 142.3, 139.4, 138.6, 129.0, 128.9, 128.7, 128.1, 127.0, 126.6, 125.2, 123.6, 122.3, 121.6, 37.2, 35.1]}	[[8.89, 0.0, "s", "1H", []], [7.275, 0.075, "m", "10H", []], [6.94, 0.0, "d", "1H", [8.0]], [6.88, 0.0, "d", "1H", [8.0]], [4.07, 0.0, "s", "2H", []], [4.03, 0.0, "s", "2H", []]]	[156.0, 142.3, 139.4, 138.6, 129.0, 128.9, 128.7, 128.1, 127.0, 126.6, 125.2, 123.6, 122.3, 121.6, 37.2, 35.1]
174,133	C[Si](C)(C)C#CC(=O)c1ccc(F)cc1	28	C12H13FOSi	{"1HNMR": [[0.29, 0.0, "s", "9H", []], [7.12, 0.0, "t", "2H", [8.6]], [8.13, 0.0, "dd", "2H", [8.8, 5.4]]], "13CNMR": [100.59, 100.91, 115.86, 132.36, 133.07, 166.53, 176.01]}	[[0.29, 0.0, "s", "9H", []], [7.12, 0.0, "t", "2H", [8.6]], [8.13, 0.0, "dd", "2H", [8.8, 5.4]]]	[100.59, 100.91, 115.86, 132.36, 133.07, 166.53, 176.01]
222,019	O=[N+]([O-])CC(C[N+](=O)[O-])c1ccc(F)cc1	25	C9H9FN2O4	{"1HNMR": [[7.15, 0.03, "m", "2H", []], [7.01, 0.0, "t", "2H", [8.5]], [4.705, 0.065, "m", "2H", []], [4.245, 0.055, "m", "1H", []]], "13CNMR": [162.92, 130.01, 129.23, 116.71, 77.26, 41.14]}	[[7.15, 0.03, "m", "2H", []], [7.01, 0.0, "t", "2H", [8.5]], [4.705, 0.065, "m", "2H", []], [4.245, 0.055, "m", "1H", []]]	[162.92, 130.01, 129.23, 116.71, 77.26, 41.14]
132,163	CCOC(=O)C(c1ccccc1)c1cc2cc(OC)ccc2o1	41	C19H18O4	{"1HNMR": [[7.495, 0.025, "m", "2H", []], [7.39, 0.05, "m", "4H", []], [7.02, 0.0, "d", "1H", [2.5]], [6.9, 0.0, "dd", "1H", [9.0, 2.5]], [6.6, 0.0, "s", "1H", []], [5.16, 0.0, "s", "1H", []], [4.285, 0.055, "m", "2H", []], [3.85, 0.0, "s", "3H", []], [1.31, 0.0, "t", "3H", [7.0]]], "13CNMR": [170.1, 156.0, 155.6, 150....	[[7.495, 0.025, "m", "2H", []], [7.39, 0.05, "m", "4H", []], [7.02, 0.0, "d", "1H", [2.5]], [6.9, 0.0, "dd", "1H", [9.0, 2.5]], [6.6, 0.0, "s", "1H", []], [5.16, 0.0, "s", "1H", []], [4.285, 0.055, "m", "2H", []], [3.85, 0.0, "s", "3H", []], [1.31, 0.0, "t", "3H", [7.0]]]	[170.1, 156.0, 155.6, 150.0, 135.6, 128.9, 128.8, 128.7, 128.0, 112.7, 111.6, 105.4, 103.6, 61.7, 55.9, 52.0, 14.1]
212,569	O=C(CP(=O)(c1ccccc1)c1ccccc1)c1cccc(F)c1	40	C20H16FO2P	{"1HNMR": [[7.82, 0.06, "m", "5H", []], [7.645, 0.035, "m", "1H", []], [7.47, 0.1, "m", "7H", []], [7.23, 0.0, "m", "1H", []], [4.13, 0.0, "d", "2H", [15.2]]], "13CNMR": [191.71, 162.63, 138.99, 132.31, 131.71, 131.07, 130.26, 128.71, 125.37, 120.66, 115.64, 43.53]}	[[7.82, 0.06, "m", "5H", []], [7.645, 0.035, "m", "1H", []], [7.47, 0.1, "m", "7H", []], [7.23, 0.0, "m", "1H", []], [4.13, 0.0, "d", "2H", [15.2]]]	[191.71, 162.63, 138.99, 132.31, 131.71, 131.07, 130.26, 128.71, 125.37, 120.66, 115.64, 43.53]
87,306	O=Cc1ccc(CC2CCC(=O)N2c2ccccc2)cc1	38	C18H17NO2	{"1HNMR": [[9.97, 0.0, "s", "1H", []], [7.79, 0.0, "d", "2H", [7.7]], [7.48, 0.0, "d", "2H", [8.7]], [7.42, 0.0, "t", "2H", [7.9]], [7.27, 0.0, "d", "2H", [6.1]], [7.23, 0.0, "t", "1H", [7.3]], [4.53, 0.0, "tt", "1H", [8.2, 4.2]], [3.06, 0.0, "dd", "1H", [13.6, 3.8]], [2.74, 0.0, "dd", "1H", [13.5, 8.6]], [2.415, 0.075...	[[9.97, 0.0, "s", "1H", []], [7.79, 0.0, "d", "2H", [7.7]], [7.48, 0.0, "d", "2H", [8.7]], [7.42, 0.0, "t", "2H", [7.9]], [7.27, 0.0, "d", "2H", [6.1]], [7.23, 0.0, "t", "1H", [7.3]], [4.53, 0.0, "tt", "1H", [8.2, 4.2]], [3.06, 0.0, "dd", "1H", [13.6, 3.8]], [2.74, 0.0, "dd", "1H", [13.5, 8.6]], [2.415, 0.075, "m", "2H...	[191.8, 174.2, 144.2, 137.5, 135.2, 130.1, 129.4, 126.1, 123.9, 77.2, 60.3, 39.7, 31.0]
188,554	CC(C)(C)CC(C)(C)N1C(=O)C2=C(CCCCCCCCCC2)C1c1ccccc1	73	C28H43NO	{"1HNMR": [[7.28, 0.08, "m", "4H", []], [6.995, 0.055, "m", "1H", []], [4.96, 0.0, "s", "1H", []], [2.93, 0.0, "d", "1H", [14.8]], [2.375, 0.075, "m", "2H", []], [2.2, 0.05, "m", "1H", []], [1.79, 0.07, "m", "1H", []], [1.615, 0.095, "m", "4H", []], [1.46, 0.06, "m", "6H", []], [1.36, 0.03, "m", "3H", []], [1.275, 0.02...	[[7.28, 0.08, "m", "4H", []], [6.995, 0.055, "m", "1H", []], [4.96, 0.0, "s", "1H", []], [2.93, 0.0, "d", "1H", [14.8]], [2.375, 0.075, "m", "2H", []], [2.2, 0.05, "m", "1H", []], [1.79, 0.07, "m", "1H", []], [1.615, 0.095, "m", "4H", []], [1.46, 0.06, "m", "6H", []], [1.36, 0.03, "m", "3H", []], [1.275, 0.025, "m", "4...	[173.8, 155.0, 139.9, 132.4, 128.7, 127.8, 125.4, 67.0, 58.8, 50.1, 31.6, 31.4, 31.0, 28.2, 26.1, 25.8, 25.4, 24.2, 23.5, 23.0, 22.5, 21.6, 21.2]
114,657	CC[C@H](NC(=O)c1ccno1)C(=O)OC	27	C9H12N2O4	{"1HNMR": [[8.34, 0.0, "d", "1H", [1.8]], [8.11, 0.0, "d", "1H", [6.2]], [6.92, 0.0, "s", "1H", []], [4.735, 0.025, "m", "1H", []], [3.78, 0.0, "s", "3H", []], [2.015, 0.055, "m", "1H", []], [1.855, 0.055, "m", "1H", []], [0.97, 0.0, "t", "3H", [7.5]]], "13CNMR": [171.8, 162.4, 155.3, 151.1, 106.7, 53.4, 52.6, 25.6, 9....	[[8.34, 0.0, "d", "1H", [1.8]], [8.11, 0.0, "d", "1H", [6.2]], [6.92, 0.0, "s", "1H", []], [4.735, 0.025, "m", "1H", []], [3.78, 0.0, "s", "3H", []], [2.015, 0.055, "m", "1H", []], [1.855, 0.055, "m", "1H", []], [0.97, 0.0, "t", "3H", [7.5]]]	[171.8, 162.4, 155.3, 151.1, 106.7, 53.4, 52.6, 25.6, 9.5]
205,341	CCC[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12	60	C27H27N3O3	{"1HNMR": [[7.66, 0.0, "dd", "1H", [7.4, 0.8]], [7.48, 0.01, "m", "2H", []], [7.29, 0.05, "m", "9H", []], [7.16, 0.0, "td", "1H", [7.6, 0.9]], [6.76, 0.0, "d", "1H", [7.7]], [5.78, 0.0, "d", "1H", [8.7]], [5.51, 0.0, "dd", "1H", [8.9, 7.3]], [5.05, 0.0, "d", "1H", [15.5]], [4.69, 0.0, "d", "1H", [15.5]], [3.42, 0.0, "d...	[[7.66, 0.0, "dd", "1H", [7.4, 0.8]], [7.48, 0.01, "m", "2H", []], [7.29, 0.05, "m", "9H", []], [7.16, 0.0, "td", "1H", [7.6, 0.9]], [6.76, 0.0, "d", "1H", [7.7]], [5.78, 0.0, "d", "1H", [8.7]], [5.51, 0.0, "dd", "1H", [8.9, 7.3]], [5.05, 0.0, "d", "1H", [15.5]], [4.69, 0.0, "d", "1H", [15.5]], [3.42, 0.0, "ddd", "1H",...	[178.3, 143.2, 137.0, 135.7, 129.8, 128.9, 128.8, 128.6, 128.3, 127.9, 127.5, 124.1, 123.5, 109.3, 94.7, 70.1, 62.6, 52.5, 43.7, 31.1, 20.9, 13.9]
114,192	CN(C)c1ccc([C@]2(C(F)(F)F)NC(=O)Nc3ccc(C(F)(F)F)cc32)c(O)c1	44	C18H15F6N3O2	{"1HNMR": [[9.87, 0.0, "s", "1H", []], [9.34, 0.0, "s", "1H", []], [7.85, 0.0, "d", "1H", [1.2]], [7.54, 0.0, "dd", "1H", [8.5, 1.7]], [7.19, 0.08, "m", "1H", []], [6.98, 0.0, "d", "1H", [8.4]], [6.93, 0.0, "s", "1H", []], [6.23, 0.0, "dd", "1H", [8.9, 2.6]], [6.11, 0.0, "d", "1H", [2.6]], [2.87, 0.0, "s", "6H", []]], ...	[[9.87, 0.0, "s", "1H", []], [9.34, 0.0, "s", "1H", []], [7.85, 0.0, "d", "1H", [1.2]], [7.54, 0.0, "dd", "1H", [8.5, 1.7]], [7.19, 0.08, "m", "1H", []], [6.98, 0.0, "d", "1H", [8.4]], [6.93, 0.0, "s", "1H", []], [6.23, 0.0, "dd", "1H", [8.9, 2.6]], [6.11, 0.0, "d", "1H", [2.6]], [2.87, 0.0, "s", "6H", []]]	[158.78, 153.79, 153.14, 144.02, 128.94, 128.39, 126.44, 125.54, 123.08, 122.82, 122.57, 122.31, 120.22, 116.03, 114.2, 104.26, 102.58, 66.75]
64,162	Clc1ccc(CCCN2CCOCC2)cc1	34	C13H18ClNO	{"1HNMR": [[7.24, 0.0, "d", "2H", [8.4]], [7.11, 0.0, "d", "2H", [8.7]], [3.74, 0.0, "t", "4H", [4.7]], [2.62, 0.0, "t", "2H", [7.6]], [2.46, 0.05, "m", "4H", []], [2.37, 0.0, "t", "2H", [7.6]], [1.81, 0.0, "quint", "2H", [7.6]]], "13CNMR": [140.4, 131.7, 129.9, 128.6, 67.0, 58.2, 53.8, 33.0, 28.0]}	[[7.24, 0.0, "d", "2H", [8.4]], [7.11, 0.0, "d", "2H", [8.7]], [3.74, 0.0, "t", "4H", [4.7]], [2.62, 0.0, "t", "2H", [7.6]], [2.46, 0.05, "m", "4H", []], [2.37, 0.0, "t", "2H", [7.6]], [1.81, 0.0, "quint", "2H", [7.6]]]	[140.4, 131.7, 129.9, 128.6, 67.0, 58.2, 53.8, 33.0, 28.0]
218,427	COc1ccc2c(c1)OC(N)=C(C#N)[C@H]2[C@]1(C)C=CC(=O)O1	36	C16H14N2O4	{"1HNMR": [[7.64, 0.0, "d", "1H", [5.4]], [7.115, 0.135, "m", "3H", []], [6.72, 0.0, "d", "1H", [6.2]], [6.55, 0.0, "s", "1H", []], [6.03, 0.0, "d", "1H", [5.4]], [3.79, 0.0, "s", "1H", []], [3.74, 0.0, "s", "3H", []], [1.39, 0.0, "s", "3H", []]], "13CNMR": [171.65, 163.69, 159.9, 159.43, 151.38, 130.71, 121.36, 120.73...	[[7.64, 0.0, "d", "1H", [5.4]], [7.115, 0.135, "m", "3H", []], [6.72, 0.0, "d", "1H", [6.2]], [6.55, 0.0, "s", "1H", []], [6.03, 0.0, "d", "1H", [5.4]], [3.79, 0.0, "s", "1H", []], [3.74, 0.0, "s", "3H", []], [1.39, 0.0, "s", "3H", []]]	[171.65, 163.69, 159.9, 159.43, 151.38, 130.71, 121.36, 120.73, 111.95, 110.27, 101.15, 92.31, 55.46, 50.14, 42.68, 20.69]
31,219	C[C@@](CNC(=O)c1ccccc1)(Cc1ccc2ccccc2c1)C(=S)N1CCCCC1	61	C27H30N2OS	{"1HNMR": [[1.44, 0.0, "s", "3H", []], [1.75, 0.11, "m", "6H", []], [3.13, 0.0, "d", "1H", [14.3]], [3.37, 0.0, "d", "1H", [14.3]], [3.96, 0.0, "dd", "1H", [13.4, 4.8]], [4.03, 0.0, "dd", "1H", [13.4, 8.3]], [4.415, 0.335, "m", "4H", []], [7.405, 0.085, "m", "6H", []], [7.68, 0.0, "s", "1H", []], [7.77, 0.05, "m", "5H"...	[[1.44, 0.0, "s", "3H", []], [1.75, 0.11, "m", "6H", []], [3.13, 0.0, "d", "1H", [14.3]], [3.37, 0.0, "d", "1H", [14.3]], [3.96, 0.0, "dd", "1H", [13.4, 4.8]], [4.03, 0.0, "dd", "1H", [13.4, 8.3]], [4.415, 0.335, "m", "4H", []], [7.405, 0.085, "m", "6H", []], [7.68, 0.0, "s", "1H", []], [7.77, 0.05, "m", "5H", []], [7....	[22.4, 24.0, 26.2, 43.6, 51.4, 52.9, 54.3, 125.6, 126.0, 126.8, 127.5, 127.6, 127.8, 128.2, 128.4, 128.9, 131.2, 132.2, 133.2, 133.8, 134.5, 167.1, 207.1]
91,231	CCOC(=O)C(=O)C=CNC1=CS(=O)(=O)N(C)Cn2c1cc1ccccc12	46	C18H19N3O5S	{"1HNMR": [[1.4, 0.0, "t", "3H", [7.1]], [2.64, 0.0, "s", "3H", []], [4.36, 0.0, "q", "2H", [7.2]], [5.73, 0.0, "s", "2H", []], [6.27, 0.0, "s", "1H", []], [6.31, 0.0, "d", "1H", [7.8]], [7.22, 0.0, "m", "1H", []], [7.28, 0.0, "s", "1H", []], [7.395, 0.055, "m", "2H", []], [7.51, 0.0, "dd", "1H", [11.7, 7.9]], [7.68, 0...	[[1.4, 0.0, "t", "3H", [7.1]], [2.64, 0.0, "s", "3H", []], [4.36, 0.0, "q", "2H", [7.2]], [5.73, 0.0, "s", "2H", []], [6.27, 0.0, "s", "1H", []], [6.31, 0.0, "d", "1H", [7.8]], [7.22, 0.0, "m", "1H", []], [7.28, 0.0, "s", "1H", []], [7.395, 0.055, "m", "2H", []], [7.51, 0.0, "dd", "1H", [11.7, 7.9]], [7.68, 0.0, "d", "...	[14.4, 33.1, 57.4, 61.9, 102.2, 109.3, 110.2, 110.8, 121.6, 122.4, 125.6, 125.9, 130.8, 135.9, 139.6, 149.3, 163.7, 181.6]
117,101	Cc1cc(Br)c(Nc2ccccc2-c2ccccn2)c(Br)c1	36	C18H14Br2N2	{"1HNMR": [[10.5, 0.0, "s", "1H", []], [8.64, 0.0, "dt", "1H", [4.9, 1.4]], [7.795, 0.035, "m", "2H", []], [7.67, 0.0, "dd", "1H", [7.8, 1.4]], [7.45, 0.0, "s", "2H", []], [7.185, 0.035, "m", "2H", []], [6.89, 0.03, "m", "1H", []], [6.45, 0.0, "d", "1H", [8.2]], [2.34, 0.0, "s", "3H", []]], "13CNMR": [159.08, 147.39, 1...	[[10.5, 0.0, "s", "1H", []], [8.64, 0.0, "dt", "1H", [4.9, 1.4]], [7.795, 0.035, "m", "2H", []], [7.67, 0.0, "dd", "1H", [7.8, 1.4]], [7.45, 0.0, "s", "2H", []], [7.185, 0.035, "m", "2H", []], [6.89, 0.03, "m", "1H", []], [6.45, 0.0, "d", "1H", [8.2]], [2.34, 0.0, "s", "3H", []]]	[159.08, 147.39, 143.86, 137.38, 136.9, 136.72, 133.19, 129.54, 129.27, 123.2, 122.44, 121.97, 121.0, 118.44, 114.55, 20.31]
97,848	CCC(C)(C)C1(C)NC(=O)c2ccccc2N1	37	C14H20N2O	{"1HNMR": [[7.69, 0.0, "s", "1H", []], [7.48, 0.0, "dd", "1H", [7.7, 1.5]], [7.13, 0.02, "m", "1H", []], [6.64, 0.0, "d", "1H", [7.8]], [6.53, 0.0, "s", "1H", []], [6.465, 0.025, "m", "1H", []], [1.35, 0.05, "m", "5H", []], [0.81, 0.0, "s", "6H", []], [0.77, 0.0, "t", "3H", [7.5]]], "13CNMR": [163.2, 148.0, 133.6, 127....	[[7.69, 0.0, "s", "1H", []], [7.48, 0.0, "dd", "1H", [7.7, 1.5]], [7.13, 0.02, "m", "1H", []], [6.64, 0.0, "d", "1H", [7.8]], [6.53, 0.0, "s", "1H", []], [6.465, 0.025, "m", "1H", []], [1.35, 0.05, "m", "5H", []], [0.81, 0.0, "s", "6H", []], [0.77, 0.0, "t", "3H", [7.5]]]	[163.2, 148.0, 133.6, 127.2, 115.4, 113.2, 112.7, 75.0, 45.2, 27.6, 25.4, 20.5, 9.1]
105,113	O=P(c1ccccc1)(c1ccccc1)c1ccc2cccc3c2c1C1C2OC(c4ccccc42)C31	58	C32H23O2P	{"1HNMR": [[7.835, 0.035, "m", "2H", []], [7.69, 0.04, "m", "3H", []], [7.62, 0.03, "m", "2H", []], [7.56, 0.02, "m", "2H", []], [7.505, 0.035, "m", "4H", []], [7.415, 0.025, "m", "2H", []], [7.36, 0.02, "m", "1H", []], [7.21, 0.05, "m", "3H", []], [5.84, 0.0, "s", "1H", []], [5.41, 0.0, "s", "1H", []], [4.215, 0.025, ...	[[7.835, 0.035, "m", "2H", []], [7.69, 0.04, "m", "3H", []], [7.62, 0.03, "m", "2H", []], [7.56, 0.02, "m", "2H", []], [7.505, 0.035, "m", "4H", []], [7.415, 0.025, "m", "2H", []], [7.36, 0.02, "m", "1H", []], [7.21, 0.05, "m", "3H", []], [5.84, 0.0, "s", "1H", []], [5.41, 0.0, "s", "1H", []], [4.215, 0.025, "m", "1H",...	[152.6, 146.6, 145.8, 145.3, 141.8, 133.9, 133.2, 132.8, 132.2, 132.13, 132.05, 131.9, 130.5, 129.7, 128.8, 128.7, 127.2, 126.8, 123.8, 123.6, 123.1, 120.8, 120.5, 119.4, 85.0, 84.4, 54.3, 53.5]
62,688	CON(C)C(=O)c1ccccc1/C=C/C(=O)O	30	C12H13NO4	{"1HNMR": [[7.85, 0.0, "d", "1H", [16.0]], [7.69, 0.04, "m", "1H", []], [7.445, 0.055, "m", "3H", []], [6.45, 0.0, "d", "1H", [16.0]], [3.41, 0.0, "<unk>", "6H", []]], "13CNMR": [171.6, 169.9, 143.7, 136.1, 131.5, 130.1, 129.9, 127.5, 126.7, 119.7, 61.3, 32.6]}	[[7.85, 0.0, "d", "1H", [16.0]], [7.69, 0.04, "m", "1H", []], [7.445, 0.055, "m", "3H", []], [6.45, 0.0, "d", "1H", [16.0]], [3.41, 0.0, "<unk>", "6H", []]]	[171.6, 169.9, 143.7, 136.1, 131.5, 130.1, 129.9, 127.5, 126.7, 119.7, 61.3, 32.6]
45,210	C[Si](C)(C)C#Cc1ccc(Br)cc1	26	C11H13BrSi	{"1HNMR": [[7.43, 0.0, "d", "2H", [8.3]], [7.32, 0.0, "d", "2H", [8.3]], [0.25, 0.0, "s", "9H", []]], "13CNMR": [133.5, 131.6, 122.9, 122.3, 104.0, 95.7]}	[[7.43, 0.0, "d", "2H", [8.3]], [7.32, 0.0, "d", "2H", [8.3]], [0.25, 0.0, "s", "9H", []]]	[133.5, 131.6, 122.9, 122.3, 104.0, 95.7]
147,369	CC/C=C(/CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	48	C19H22N2O4S	{"1HNMR": [[8.66, 0.0, "t", "1H", [1.9]], [8.41, 0.0, "d", "1H", [8.2]], [8.13, 0.0, "d", "1H", [7.7]], [7.7, 0.0, "t", "1H", [8.0]], [7.165, 0.135, "m", "5H", []], [5.4, 0.0, "t", "1H", [7.4]], [4.72, 0.0, "t", "1H", [5.7]], [2.99, 0.0, "q", "2H", [6.5]], [2.33, 0.0, "t", "2H", [7.3]], [1.9, 0.0, "<unk>", "2H", [7.4]]...	[[8.66, 0.0, "t", "1H", [1.9]], [8.41, 0.0, "d", "1H", [8.2]], [8.13, 0.0, "d", "1H", [7.7]], [7.7, 0.0, "t", "1H", [8.0]], [7.165, 0.135, "m", "5H", []], [5.4, 0.0, "t", "1H", [7.4]], [4.72, 0.0, "t", "1H", [5.7]], [2.99, 0.0, "q", "2H", [6.5]], [2.33, 0.0, "t", "2H", [7.3]], [1.9, 0.0, "<unk>", "2H", [7.4]], [1.46, 0...	[148.3, 142.5, 140.2, 138.4, 132.5, 130.5, 130.4, 128.2, 128.1, 127.0, 126.7, 122.2, 42.8, 35.9, 28.0, 22.2, 14.5]
20,549	Brc1ccc2nn3ccccc3c2c1	21	C11H7BrN2	{"1HNMR": [[8.77, 0.0, "d", "1H", [6.9]], [8.23, 0.0, "d", "1H", [1.3]], [8.07, 0.0, "d", "1H", [8.7]], [7.72, 0.0, "d", "1H", [9.0]], [7.61, 0.0, "dd", "1H", [9.0, 1.8]], [7.395, 0.035, "m", "1H", []], [7.22, 0.0, "t", "1H", [6.9]]], "13CNMR": [148.2, 134.7, 131.8, 128.2, 122.5, 122.2, 118.1, 117.4, 116.8, 116.5, 112....	[[8.77, 0.0, "d", "1H", [6.9]], [8.23, 0.0, "d", "1H", [1.3]], [8.07, 0.0, "d", "1H", [8.7]], [7.72, 0.0, "d", "1H", [9.0]], [7.61, 0.0, "dd", "1H", [9.0, 1.8]], [7.395, 0.035, "m", "1H", []], [7.22, 0.0, "t", "1H", [6.9]]]	[148.2, 134.7, 131.8, 128.2, 122.5, 122.2, 118.1, 117.4, 116.8, 116.5, 112.6]
206,691	O=Cc1cc2c(=O)n(-c3ccc(Cl)cc3)c3ccccc3c2n1-c1ccc(Cl)cc1	44	C24H14Cl2N2O2	{"1HNMR": [[9.65, 0.0, "s", "1H", []], [7.83, 0.0, "s", "1H", []], [7.725, 0.045, "m", "6H", []], [7.41, 0.0, "d", "2H", [8.4]], [7.33, 0.0, "t", "1H", [8.0]], [7.0, 0.0, "t", "1H", [7.6]], [6.77, 0.0, "d", "1H", [8.0]], [6.62, 0.0, "d", "1H", [8.4]]], "13CNMR": [180.6, 158.1, 140.5, 137.9, 137.0, 136.8, 136.0, 134.7, ...	[[9.65, 0.0, "s", "1H", []], [7.83, 0.0, "s", "1H", []], [7.725, 0.045, "m", "6H", []], [7.41, 0.0, "d", "2H", [8.4]], [7.33, 0.0, "t", "1H", [8.0]], [7.0, 0.0, "t", "1H", [7.6]], [6.77, 0.0, "d", "1H", [8.0]], [6.62, 0.0, "d", "1H", [8.4]]]	[180.6, 158.1, 140.5, 137.9, 137.0, 136.8, 136.0, 134.7, 133.4, 131.5, 130.2, 130.1, 129.7, 122.1, 122.0, 119.4, 117.3, 115.8]
84,032	Cc1ccccc1C(=O)C1OC(c2ccccc2)=C(C#N)C1c1ccccc1	47	C25H19NO2	{"1HNMR": [[7.975, 0.145, "m", "2H", []], [7.44, 0.13, "m", "9H", []], [7.255, 0.045, "m", "3H", []], [5.8, 0.0, "d", "1H", [5.5]], [4.67, 0.0, "d", "1H", [5.4]], [2.57, 0.0, "s", "3H", []]], "13CNMR": [196.52, 166.71, 140.44, 139.51, 133.6, 132.72, 132.61, 132.04, 129.51, 128.93, 128.53, 127.65, 127.6, 127.35, 125.9, ...	[[7.975, 0.145, "m", "2H", []], [7.44, 0.13, "m", "9H", []], [7.255, 0.045, "m", "3H", []], [5.8, 0.0, "d", "1H", [5.5]], [4.67, 0.0, "d", "1H", [5.4]], [2.57, 0.0, "s", "3H", []]]	[196.52, 166.71, 140.44, 139.51, 133.6, 132.72, 132.61, 132.04, 129.51, 128.93, 128.53, 127.65, 127.6, 127.35, 125.9, 116.54, 90.59, 84.95, 52.96, 21.7]
135,444	CC1(C)[C@@H]2C[C@H]3OB(CI)O[C@@]3(C)[C@H]1C2	33	C11H18BIO2	{"1HNMR": [[4.3, 0.0, "dd", "1H", [8.8, 2.1]], [2.29, 0.0, "ddt", "1H", [14.5, 8.9, 2.5]], [2.175, 0.045, "m", "3H", []], [2.01, 0.0, "dd", "1H", [6.1, 5.0]], [1.86, 0.0, "dq", "1H", [5.9, 3.1]], [1.81, 0.0, "ddd", "1H", [14.5, 3.4, 2.1]], [1.33, 0.0, "s", "3H", []], [1.23, 0.0, "s", "3H", []], [1.21, 0.0, "d", "1H", [...	[[4.3, 0.0, "dd", "1H", [8.8, 2.1]], [2.29, 0.0, "ddt", "1H", [14.5, 8.9, 2.5]], [2.175, 0.045, "m", "3H", []], [2.01, 0.0, "dd", "1H", [6.1, 5.0]], [1.86, 0.0, "dq", "1H", [5.9, 3.1]], [1.81, 0.0, "ddd", "1H", [14.5, 3.4, 2.1]], [1.33, 0.0, "s", "3H", []], [1.23, 0.0, "s", "3H", []], [1.21, 0.0, "d", "1H", [11.1]], [0...	[86.6, 78.5, 51.4, 39.3, 38.4, 35.3, 28.3, 27.0, 26.3, 24.0]
72,208	Ic1ccccc1N=Cc1ccccc1	25	C13H10IN	{"1HNMR": [[6.97, 0.08, "m", "2H", []], [7.36, 0.06, "m", "1H", []], [7.5, 0.05, "m", "3H", []], [7.925, 0.025, "m", "1H", []], [8.03, 0.07, "m", "2H", []], [8.31, 0.0, "s", "1H", []]], "13CNMR": [94.8, 118.3, 127.0, 128.8, 129.1, 129.3, 131.7, 135.7, 138.9, 152.9, 160.9]}	[[6.97, 0.08, "m", "2H", []], [7.36, 0.06, "m", "1H", []], [7.5, 0.05, "m", "3H", []], [7.925, 0.025, "m", "1H", []], [8.03, 0.07, "m", "2H", []], [8.31, 0.0, "s", "1H", []]]	[94.8, 118.3, 127.0, 128.8, 129.1, 129.3, 131.7, 135.7, 138.9, 152.9, 160.9]
114,363	CCOC(=O)C(=O)/C=C/c1ccc(C)cc1C#Cc1ccccc1	42	C21H18O3	{"1HNMR": [[8.37, 0.0, "d", "1H", [16.0]], [7.545, 0.035, "m", "3H", []], [7.31, 0.03, "m", "5H", []], [7.09, 0.0, "d", "1H", [8.0]], [4.27, 0.0, "q", "2H", [7.2]], [2.28, 0.0, "s", "3H", []], [1.28, 0.0, "t", "3H", [7.2]]], "13CNMR": [182.4, 161.4, 145.6, 140.8, 132.4, 131.5, 130.7, 128.7, 127.8, 127.4, 125.9, 124.3, ...	[[8.37, 0.0, "d", "1H", [16.0]], [7.545, 0.035, "m", "3H", []], [7.31, 0.03, "m", "5H", []], [7.09, 0.0, "d", "1H", [8.0]], [4.27, 0.0, "q", "2H", [7.2]], [2.28, 0.0, "s", "3H", []], [1.28, 0.0, "t", "3H", [7.2]]]	[182.4, 161.4, 145.6, 140.8, 132.4, 131.5, 130.7, 128.7, 127.8, 127.4, 125.9, 124.3, 121.7, 120.1, 95.1, 85.9, 61.3, 20.3, 13.0]
133,624	Cc1ccccc1C(=O)[C@H]1C[C@H]1C=O	26	C12H12O2	{"1HNMR": [[9.33, 0.0, "d", "1H", [6.4]], [7.76, 0.0, "dd", "1H", [7.7, 1.4]], [7.41, 0.0, "td", "1H", [7.5, 1.5]], [7.285, 0.055, "m", "2H", []], [3.03, 0.0, "ddd", "1H", [8.6, 7.8, 6.7]], [2.5, 0.0, "s", "3H", []], [2.3, 0.07, "m", "1H", []], [2.17, 0.0, "m", "1H", []], [1.66, 0.0, "td", "1H", [7.9, 4.5]]], "13CNMR":...	[[9.33, 0.0, "d", "1H", [6.4]], [7.76, 0.0, "dd", "1H", [7.7, 1.4]], [7.41, 0.0, "td", "1H", [7.5, 1.5]], [7.285, 0.055, "m", "2H", []], [3.03, 0.0, "ddd", "1H", [8.6, 7.8, 6.7]], [2.5, 0.0, "s", "3H", []], [2.3, 0.07, "m", "1H", []], [2.17, 0.0, "m", "1H", []], [1.66, 0.0, "td", "1H", [7.9, 4.5]]]	[200.0, 199.8, 138.4, 137.9, 132.2, 132.1, 129.1, 126.0, 33.0, 30.2, 21.2, 14.6]
74,301	C/C(C=O)=C\C(C)(C)C	23	C8H14O	{"1HNMR": [[9.3, 0.0, "s", "1H", []], [6.4, 0.0, "d", "1H", [1.4]], [1.85, 0.0, "d", "3H", [1.4]], [1.23, 0.0, "s", "9H", []]], "13CNMR": [196.9, 165.0, 137.5, 34.3, 29.9, 9.9]}	[[9.3, 0.0, "s", "1H", []], [6.4, 0.0, "d", "1H", [1.4]], [1.85, 0.0, "d", "3H", [1.4]], [1.23, 0.0, "s", "9H", []]]	[196.9, 165.0, 137.5, 34.3, 29.9, 9.9]
18,655	C=C(C(=O)OC)C(c1ccc2ccccc2c1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	60	C28H24O6S2	{"1HNMR": [[3.78, 0.0, "s", "3H", []], [4.97, 0.0, "d", "1H", [9.0, 9.0]], [5.85, 0.0, "s", "1H", []], [6.27, 0.0, "s", "1H", []], [6.41, 0.0, "d", "1H", [9.9]], [6.92, 0.0, "t", "2H", [7.5]], [7.08, 0.0, "d", "2H", [8.1]], [7.19, 0.0, "t", "1H", [7.2]], [7.31, 0.02, "m", "1H", []], [7.405, 0.055, "m", "2H", []], [7.52...	[[3.78, 0.0, "s", "3H", []], [4.97, 0.0, "d", "1H", [9.0, 9.0]], [5.85, 0.0, "s", "1H", []], [6.27, 0.0, "s", "1H", []], [6.41, 0.0, "d", "1H", [9.9]], [6.92, 0.0, "t", "2H", [7.5]], [7.08, 0.0, "d", "2H", [8.1]], [7.19, 0.0, "t", "1H", [7.2]], [7.31, 0.02, "m", "1H", []], [7.405, 0.055, "m", "2H", []], [7.52, 0.03, "m...	[48.7, 52.2, 84.1, 126.0, 126.3, 127.1, 127.3, 127.5, 127.7, 128.1, 128.4, 128.7, 129.05, 129.1, 132.5, 133.0, 133.2, 134.0, 134.2, 139.6, 140.4, 140.5, 167.1]
146,072	CC(C)(C)OC(=O)N1C(=O)C=C[C@H]1[C@@H](CCc1ccccc1)C[N+](=O)[O-]	50	C19H24N2O5	{"1HNMR": [[1.49, 0.0, "s", "9H", []], [1.795, 0.025, "m", "2H", []], [2.735, 0.015, "m", "2H", []], [3.3, 0.03, "m", "1H", []], [4.04, 0.0, "dd", "1H", [7.3, 13.1]], [4.14, 0.0, "dd", "1H", [5.2, 13.1]], [4.79, 0.01, "m", "1H", []], [6.17, 0.0, "dd", "1H", [1.5, 6.2]], [7.06, 0.0, "dd", "1H", [1.7, 6.2]], [7.2, 0.07, ...	[[1.49, 0.0, "s", "9H", []], [1.795, 0.025, "m", "2H", []], [2.735, 0.015, "m", "2H", []], [3.3, 0.03, "m", "1H", []], [4.04, 0.0, "dd", "1H", [7.3, 13.1]], [4.14, 0.0, "dd", "1H", [5.2, 13.1]], [4.79, 0.01, "m", "1H", []], [6.17, 0.0, "dd", "1H", [1.5, 6.2]], [7.06, 0.0, "dd", "1H", [1.7, 6.2]], [7.2, 0.07, "m", "5H",...	[27.9, 31.8, 33.3, 37.9, 63.1, 75.1, 84.0, 126.5, 128.1, 128.7, 129.2, 140.1, 145.8, 149.2, 168.2]
52,072	Clc1ccc2c(c1)cc(/C(=C/c1ccccc1)c1ccccc1)n2-c1ncccn1	48	C26H18ClN3	{"1HNMR": [[8.53, 0.0, "d", "2H", [4.8]], [7.97, 0.0, "d", "1H", [8.8]], [7.6, 0.0, "d", "1H", [2.0]], [7.21, 0.0, "dd", "1H", [8.8, 2.1]], [7.145, 0.005, "m", "5H", []], [7.095, 0.005, "m", "2H", []], [7.04, 0.0, "s", "1H", []], [7.015, 0.005, "m", "3H", []], [6.91, 0.0, "t", "1H", [4.8]], [6.81, 0.0, "s", "1H", []]],...	[[8.53, 0.0, "d", "2H", [4.8]], [7.97, 0.0, "d", "1H", [8.8]], [7.6, 0.0, "d", "1H", [2.0]], [7.21, 0.0, "dd", "1H", [8.8, 2.1]], [7.145, 0.005, "m", "5H", []], [7.095, 0.005, "m", "2H", []], [7.04, 0.0, "s", "1H", []], [7.015, 0.005, "m", "3H", []], [6.91, 0.0, "t", "1H", [4.8]], [6.81, 0.0, "s", "1H", []]]	[158.1, 157.4, 144.2, 138.4, 137.0, 136.2, 135.1, 130.5, 130.0, 129.8, 129.6, 128.1, 127.8, 127.6, 127.4, 127.2, 123.9, 120.1, 117.5, 114.2, 109.3]
192,947	CCCN(C/C=C/c1ccc(C(=O)OCC)cc1)CCC	48	C18H27NO2	{"1HNMR": [[7.98, 0.0, "d", "2H", [8.0]], [7.42, 0.0, "d", "2H", [8.0]], [6.55, 0.0, "d", "1H", [16.0]], [6.41, 0.0, "dt", "1H", [16.0, 6.4]], [4.37, 0.0, "q", "2H", [7.2]], [3.28, 0.0, "d", "2H", [7.2]], [2.45, 0.02, "m", "4H", []], [1.51, 0.05, "m", "4H", []], [1.39, 0.0, "t", "3H", [7.2]], [0.89, 0.0, "t", "3H", [7....	[[7.98, 0.0, "d", "2H", [8.0]], [7.42, 0.0, "d", "2H", [8.0]], [6.55, 0.0, "d", "1H", [16.0]], [6.41, 0.0, "dt", "1H", [16.0, 6.4]], [4.37, 0.0, "q", "2H", [7.2]], [3.28, 0.0, "d", "2H", [7.2]], [2.45, 0.02, "m", "4H", []], [1.51, 0.05, "m", "4H", []], [1.39, 0.0, "t", "3H", [7.2]], [0.89, 0.0, "t", "3H", [7.2]]]	[166.4, 141.6, 131.0, 130.9, 129.8, 129.0, 126.0, 60.8, 56.6, 56.0, 20.1, 14.3, 11.9]
91,872	CC(=O)CC(c1ccc(C)cc1)c1ccc(F)cc1	36	C17H17FO	{"1HNMR": [[7.055, 0.125, "m", "8H", []], [4.54, 0.0, "t", "1H", [7.0, 4.0]], [3.13, 0.0, "d", "2H", [7.5]], [2.29, 0.0, "s", "1H", []], [2.08, 0.0, "s", "3H", []]], "13CNMR": [206.6, 161.4, 140.7, 139.9, 136.2, 129.4, 129.1, 127.5, 115.3, 49.8, 44.9, 30.6, 20.9]}	[[7.055, 0.125, "m", "8H", []], [4.54, 0.0, "t", "1H", [7.0, 4.0]], [3.13, 0.0, "d", "2H", [7.5]], [2.29, 0.0, "s", "1H", []], [2.08, 0.0, "s", "3H", []]]	[206.6, 161.4, 140.7, 139.9, 136.2, 129.4, 129.1, 127.5, 115.3, 49.8, 44.9, 30.6, 20.9]
106,975	CCC1CCCn2c1nc1cc3ccccc3cc12	37	C17H18N2	{"1HNMR": [[8.17, 0.0, "s", "1H", []], [7.99, 0.03, "m", "1H", []], [7.925, 0.035, "m", "1H", []], [7.65, 0.0, "s", "1H", []], [7.4, 0.05, "m", "2H", []], [4.23, 0.05, "m", "1H", []], [4.045, 0.055, "m", "1H", []], [3.06, 0.06, "m", "1H", []], [2.29, 0.12, "m", "3H", []], [2.085, 0.045, "m", "1H", []], [1.785, 0.065, "...	[[8.17, 0.0, "s", "1H", []], [7.99, 0.03, "m", "1H", []], [7.925, 0.035, "m", "1H", []], [7.65, 0.0, "s", "1H", []], [7.4, 0.05, "m", "2H", []], [4.23, 0.05, "m", "1H", []], [4.045, 0.055, "m", "1H", []], [3.06, 0.06, "m", "1H", []], [2.29, 0.12, "m", "3H", []], [2.085, 0.045, "m", "1H", []], [1.785, 0.065, "m", "2H", ...	[159.6, 143.0, 135.7, 130.4, 130.0, 128.5, 127.4, 123.9, 123.2, 115.5, 104.5, 42.6, 37.7, 26.3, 25.5, 21.3, 11.4]
109,411	[N-]=[N+]=NC(/C=C/c1ccc(Cl)cc1)CP(=O)(c1ccccc1)c1ccccc1	47	C22H19ClN3OP	{"1HNMR": [[7.74, 0.06, "m", "4H", []], [7.475, 0.085, "m", "6H", []], [7.225, 0.025, "m", "2H", []], [7.11, 0.0, "d", "2H", [8.5]], [6.51, 0.0, "d", "1H", [15.7]], [5.95, 0.0, "dd", "1H", [15.7, 8.1]], [4.65, 0.0, "quint", "1H", [7.5]], [2.645, 0.175, "m", "2H", []]], "13CNMR": [134.0, 133.9, 133.3, 132.5, 132.3, 132....	[[7.74, 0.06, "m", "4H", []], [7.475, 0.085, "m", "6H", []], [7.225, 0.025, "m", "2H", []], [7.11, 0.0, "d", "2H", [8.5]], [6.51, 0.0, "d", "1H", [15.7]], [5.95, 0.0, "dd", "1H", [15.7, 8.1]], [4.65, 0.0, "quint", "1H", [7.5]], [2.645, 0.175, "m", "2H", []]]	[134.0, 133.9, 133.3, 132.5, 132.3, 132.0, 131.8, 130.8, 130.7, 130.6, 128.8, 128.6, 127.9, 126.8, 126.7, 59.0, 35.6]
246,263	Cc1ccn2c(c1)nc(=O)c1ccc(Cl)cc12	26	C13H9ClN2O	{"1HNMR": [[8.71, 0.0, "d", "1H", [7.6]], [8.3, 0.0, "s", "1H", []], [7.685, 0.085, "m", "2H", []], [7.21, 0.0, "s", "1H", []], [6.72, 0.0, "d", "1H", [7.9]], [2.41, 0.0, "s", "3H", []]], "13CNMR": [158.0, 147.8, 147.4, 146.3, 135.5, 130.1, 128.5, 126.2, 125.9, 123.8, 116.6, 116.0, 21.6]}	[[8.71, 0.0, "d", "1H", [7.6]], [8.3, 0.0, "s", "1H", []], [7.685, 0.085, "m", "2H", []], [7.21, 0.0, "s", "1H", []], [6.72, 0.0, "d", "1H", [7.9]], [2.41, 0.0, "s", "3H", []]]	[158.0, 147.8, 147.4, 146.3, 135.5, 130.1, 128.5, 126.2, 125.9, 123.8, 116.6, 116.0, 21.6]
15,289	CCOC(=O)C(=Cc1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)OCC	47	C21H19F3O4	{"1HNMR": [[7.69, 0.0, "d", "2H", [8.1]], [7.6, 0.0, "s", "1H", []], [7.485, 0.025, "m", "4H", []], [7.39, 0.02, "m", "2H", []], [4.28, 0.0, "q", "2H", [7.1]], [4.26, 0.0, "q", "2H", [7.1]], [1.29, 0.0, "t", "3H", [7.1]], [1.21, 0.0, "t", "3H", [7.1]]], "13CNMR": [166.13, 163.66, 143.4, 142.73, 140.8, 132.19, 130.09, 1...	[[7.69, 0.0, "d", "2H", [8.1]], [7.6, 0.0, "s", "1H", []], [7.485, 0.025, "m", "4H", []], [7.39, 0.02, "m", "2H", []], [4.28, 0.0, "q", "2H", [7.1]], [4.26, 0.0, "q", "2H", [7.1]], [1.29, 0.0, "t", "3H", [7.1]], [1.21, 0.0, "t", "3H", [7.1]]]	[166.13, 163.66, 143.4, 142.73, 140.8, 132.19, 130.09, 129.98, 129.96, 129.92, 128.7, 128.36, 128.12, 125.28, 124.14, 61.61, 61.56, 14.04, 13.84]
196,246	CC(C)(C)OC(=O)[C@]1(CC[N+](=O)[O-])CCCC1=O	37	C12H19NO5	{"1HNMR": [[1.42, 0.0, "s", "9H", []], [1.87, 0.04, "m", "1H", []], [2.02, 0.1, "m", "2H", []], [2.295, 0.065, "m", "2H", []], [2.44, 0.06, "m", "3H", []], [4.46, 0.0, "ddd", "1H", [5.8, 9.2, 15.0]], [4.69, 0.0, "ddd", "1H", [6.1, 9.2, 15.0]]], "13CNMR": [19.7, 27.7, 30.4, 34.6, 37.6, 58.2, 71.6, 82.9, 169.7, 214.1]}	[[1.42, 0.0, "s", "9H", []], [1.87, 0.04, "m", "1H", []], [2.02, 0.1, "m", "2H", []], [2.295, 0.065, "m", "2H", []], [2.44, 0.06, "m", "3H", []], [4.46, 0.0, "ddd", "1H", [5.8, 9.2, 15.0]], [4.69, 0.0, "ddd", "1H", [6.1, 9.2, 15.0]]]	[19.7, 27.7, 30.4, 34.6, 37.6, 58.2, 71.6, 82.9, 169.7, 214.1]
208,561	CN(C)C(=O)Nc1cccc2cccnc12	29	C12H13N3O	{"1HNMR": [[3.17, 0.0, "s", "6H", []], [7.395, 0.045, "m", "2H", []], [7.515, 0.035, "m", "1H", []], [8.14, 0.0, "dd", "1H", [8.5, 1.8]], [8.57, 0.0, "d", "1H", [6.7]], [8.76, 0.0, "dd", "1H", [4.0, 1.8]], [9.36, 0.0, "<unk>", "1H", []]], "13CNMR": [36.4, 114.6, 119.4, 121.3, 127.6, 128.0, 136.0, 136.3, 138.5, 147.7, 1...	[[3.17, 0.0, "s", "6H", []], [7.395, 0.045, "m", "2H", []], [7.515, 0.035, "m", "1H", []], [8.14, 0.0, "dd", "1H", [8.5, 1.8]], [8.57, 0.0, "d", "1H", [6.7]], [8.76, 0.0, "dd", "1H", [4.0, 1.8]], [9.36, 0.0, "<unk>", "1H", []]]	[36.4, 114.6, 119.4, 121.3, 127.6, 128.0, 136.0, 136.3, 138.5, 147.7, 155.6]
147,122	C=C[C@@H](C)[C@H](O)CCc1cccc(Br)n1	31	C12H16BrNO	{"1HNMR": [[7.45, 0.0, "dd", "1H", [7.8, 7.0, 4.0]], [7.32, 0.0, "<unk>", "1H", [7.8]], [7.12, 0.0, "d", "1H", [7.6]], [5.82, 0.0, "<unk>", "1H", []], [5.74, 0.0, "m", "1H", []], [5.12, 0.0, "<unk>", "1H", []], [5.05, 0.0, "m", "2H", []], [3.51, 0.0, "ddd", "1H", [9.8, 5.4, 2.9]], [2.76, 0.0, "m", "1H", []], [2.28, 0.0...	[[7.45, 0.0, "dd", "1H", [7.8, 7.0, 4.0]], [7.32, 0.0, "<unk>", "1H", [7.8]], [7.12, 0.0, "d", "1H", [7.6]], [5.82, 0.0, "<unk>", "1H", []], [5.74, 0.0, "m", "1H", []], [5.12, 0.0, "<unk>", "1H", []], [5.05, 0.0, "m", "2H", []], [3.51, 0.0, "ddd", "1H", [9.8, 5.4, 2.9]], [2.76, 0.0, "m", "1H", []], [2.28, 0.0, "m", "1H...	[163.6, 141.4, 140.8, 138.8, 125.4, 121.8, 115.4, 74.2, 43.9, 34.6, 33.5, 14.7]
226,498	C=CC1=CCCc2c(C)cc(C)cc21	30	C14H16	{"1HNMR": [[7.09, 0.0, "s", "1H", []], [6.95, 0.0, "s", "1H", []], [6.69, 0.0, "ddq", "1H", [17.3, 10.8, 1.3]], [6.24, 0.0, "td", "1H", [4.8, 1.2]], [5.57, 0.0, "dd", "1H", [17.3, 2.0]], [5.24, 0.0, "dd", "1H", [10.9, 2.0]], [2.72, 0.0, "t", "2H", [8.0]], [2.36, 0.02, "m", "4H", []], [2.325, 0.015, "m", "4H", []]], "13...	[[7.09, 0.0, "s", "1H", []], [6.95, 0.0, "s", "1H", []], [6.69, 0.0, "ddq", "1H", [17.3, 10.8, 1.3]], [6.24, 0.0, "td", "1H", [4.8, 1.2]], [5.57, 0.0, "dd", "1H", [17.3, 2.0]], [5.24, 0.0, "dd", "1H", [10.9, 2.0]], [2.72, 0.0, "t", "2H", [8.0]], [2.36, 0.02, "m", "4H", []], [2.325, 0.015, "m", "4H", []]]	[137.0, 136.2, 135.0, 134.8, 134.0, 131.8, 130.0, 125.8, 122.7, 115.1, 23.6, 23.1, 21.2, 19.8]
5,480	N#CC(C#N)C1c2ccccc2-c2cc(O)ccc21	29	C16H10N2O	{"1HNMR": [[8.96, 0.0, "s", "1H", []], [7.845, 0.045, "m", "2H", []], [7.67, 0.0, "d", "1H", [8.3]], [7.5, 0.0, "td", "1H", [7.1, 1.1]], [7.42, 0.0, "td", "1H", [7.5, 1.2]], [7.37, 0.0, "d", "1H", [2.3]], [6.92, 0.0, "dd", "1H", [8.3, 2.3]], [5.39, 0.0, "d", "1H", [4.1]], [4.64, 0.0, "d", "1H", [4.0]]], "13CNMR": [159....	[[8.96, 0.0, "s", "1H", []], [7.845, 0.045, "m", "2H", []], [7.67, 0.0, "d", "1H", [8.3]], [7.5, 0.0, "td", "1H", [7.1, 1.1]], [7.42, 0.0, "td", "1H", [7.5, 1.2]], [7.37, 0.0, "d", "1H", [2.3]], [6.92, 0.0, "dd", "1H", [8.3, 2.3]], [5.39, 0.0, "d", "1H", [4.1]], [4.64, 0.0, "d", "1H", [4.0]]]	[159.6, 143.8, 142.5, 142.3, 132.3, 129.8, 128.4, 126.2, 125.4, 121.1, 115.9, 113.5, 113.4, 108.0, 46.0, 28.0]
120,789	C=C(C)CN(Cc1ccccc1)c1ncccc1Br	36	C16H17BrN2	{"1HNMR": [[8.18, 0.03, "m", "1H", []], [7.78, 0.03, "m", "1H", []], [7.28, 0.13, "m", "5H", []], [6.725, 0.045, "m", "1H", []], [4.895, 0.035, "m", "1H", []], [4.84, 0.02, "m", "1H", []], [4.55, 0.0, "s", "2H", []], [3.87, 0.0, "s", "2H", []], [1.69, 0.0, "s", "3H", []]], "13CNMR": [159.32, 146.2, 142.5, 142.4, 138.9,...	[[8.18, 0.03, "m", "1H", []], [7.78, 0.03, "m", "1H", []], [7.28, 0.13, "m", "5H", []], [6.725, 0.045, "m", "1H", []], [4.895, 0.035, "m", "1H", []], [4.84, 0.02, "m", "1H", []], [4.55, 0.0, "s", "2H", []], [3.87, 0.0, "s", "2H", []], [1.69, 0.0, "s", "3H", []]]	[159.32, 146.2, 142.5, 142.4, 138.9, 128.2, 128.0, 126.7, 118.2, 112.8, 112.6, 56.1, 53.9, 20.7]
121,766	Cc1cccc(C2=NOC[C@@]2(CO)Cc2ccccc2)c1	40	C18H19NO2	{"1HNMR": [[7.535, 0.015, "m", "2H", []], [7.33, 0.0, "t", "1H", [7.6]], [7.275, 0.015, "m", "2H", []], [7.245, 0.005, "m", "2H", []], [7.11, 0.01, "m", "2H", []], [4.5, 0.0, "d", "1H", [8.6]], [4.34, 0.0, "d", "1H", [8.6]], [4.04, 0.0, "dd", "1H", [11.1, 4.2]], [3.84, 0.0, "dd", "1H", [11.2, 5.2]], [3.09, 0.0, "m", "2...	[[7.535, 0.015, "m", "2H", []], [7.33, 0.0, "t", "1H", [7.6]], [7.275, 0.015, "m", "2H", []], [7.245, 0.005, "m", "2H", []], [7.11, 0.01, "m", "2H", []], [4.5, 0.0, "d", "1H", [8.6]], [4.34, 0.0, "d", "1H", [8.6]], [4.04, 0.0, "dd", "1H", [11.1, 4.2]], [3.84, 0.0, "dd", "1H", [11.2, 5.2]], [3.09, 0.0, "m", "2H", []], [...	[160.0, 138.6, 135.9, 130.7, 130.0, 129.3, 128.7, 128.6, 128.4, 127.1, 124.6, 76.1, 65.0, 61.2, 38.8, 21.5]
353	C=CCC(C)(O)c1ccc(C)cc1	29	C12H16O	{"1HNMR": [[7.33, 0.01, "dd", "1H", [4.0, 2.0]], [7.15, 0.01, "dd", "1H", [4.0, 2.0]], [5.63, 0.05, "m", "1H", []], [5.13, 0.03, "m", "2H", []], [2.675, 0.025, "m", "1H", []], [2.49, 0.03, "m", "1H", []], [2.34, 0.0, "s", "3H", []], [2.02, 0.0, "br", "1H", []], [1.53, 0.0, "s", "3H", []]], "13CNMR": [144.7, 136.1, 133....	[[7.33, 0.01, "dd", "1H", [4.0, 2.0]], [7.15, 0.01, "dd", "1H", [4.0, 2.0]], [5.63, 0.05, "m", "1H", []], [5.13, 0.03, "m", "2H", []], [2.675, 0.025, "m", "1H", []], [2.49, 0.03, "m", "1H", []], [2.34, 0.0, "s", "3H", []], [2.02, 0.0, "br", "1H", []], [1.53, 0.0, "s", "3H", []]]	[144.7, 136.1, 133.8, 128.8, 124.7, 119.2, 73.5, 48.4, 29.9, 20.9]
15,909	O=C(C[C@H](c1cccc2ccccc12)c1c[nH]c2ccccc12)C(F)(F)F	43	C22H16F3NO	{"1HNMR": [[8.21, 0.0, "d", "1H", [7.9]], [8.0, 0.0, "<unk>", "1H", []], [7.88, 0.01, "m", "1H", []], [7.75, 0.0, "d", "1H", [7.7]], [7.505, 0.035, "m", "2H", []], [7.43, 0.0, "d", "1H", [7.9]], [7.365, 0.035, "m", "3H", []], [7.185, 0.015, "m", "1H", []], [7.04, 0.02, "m", "1H", []], [6.91, 0.0, "d", "1H", [2.2]], [5....	[[8.21, 0.0, "d", "1H", [7.9]], [8.0, 0.0, "<unk>", "1H", []], [7.88, 0.01, "m", "1H", []], [7.75, 0.0, "d", "1H", [7.7]], [7.505, 0.035, "m", "2H", []], [7.43, 0.0, "d", "1H", [7.9]], [7.365, 0.035, "m", "3H", []], [7.185, 0.015, "m", "1H", []], [7.04, 0.02, "m", "1H", []], [6.91, 0.0, "d", "1H", [2.2]], [5.8, 0.0, "t...	[189.9, 138.2, 136.7, 134.2, 131.3, 129.2, 127.8, 126.6, 126.3, 125.9, 125.5, 124.3, 123.1, 122.6, 122.3, 119.8, 119.2, 117.7, 115.7, 111.4, 42.7, 32.2]
99,285	O=C(c1ccc2ccccc2c1)c1ccccc1-c1ccccn1	39	C22H15NO	{"1HNMR": [[8.32, 0.0, "dt", "1H", [4.8, 1.4]], [8.075, 0.025, "m", "1H", []], [7.93, 0.0, "dd", "1H", [8.6, 1.7]], [7.79, 0.06, "m", "4H", []], [7.65, 0.0, "td", "1H", [7.4, 1.7]], [7.58, 0.0, "m", "2H", []], [7.51, 0.03, "m", "3H", []], [7.45, 0.0, "m", "1H", []], [6.93, 0.0, "m", "1H", []]], "13CNMR": [198.1, 156.7,...	[[8.32, 0.0, "dt", "1H", [4.8, 1.4]], [8.075, 0.025, "m", "1H", []], [7.93, 0.0, "dd", "1H", [8.6, 1.7]], [7.79, 0.06, "m", "4H", []], [7.65, 0.0, "td", "1H", [7.4, 1.7]], [7.58, 0.0, "m", "2H", []], [7.51, 0.03, "m", "3H", []], [7.45, 0.0, "m", "1H", []], [6.93, 0.0, "m", "1H", []]]	[198.1, 156.7, 149.0, 139.6, 136.3, 135.3, 135.1, 132.2, 131.5, 130.2, 129.4, 129.1, 128.8, 128.5, 128.1, 128.0, 127.6, 126.4, 124.9, 122.5, 121.9]
168,669	O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F	19	C8H4F3NO3	{"1HNMR": [[8.91, 0.0, "s", "1H", []], [8.59, 0.03, "m", "1H", []], [8.41, 0.0, "d", "1H", [7.8]], [7.82, 0.0, "t", "1H", [8.0]]], "13CNMR": [179.0, 148.8, 135.4, 131.3, 130.8, 129.8, 125.1, 116.4]}	[[8.91, 0.0, "s", "1H", []], [8.59, 0.03, "m", "1H", []], [8.41, 0.0, "d", "1H", [7.8]], [7.82, 0.0, "t", "1H", [8.0]]]	[179.0, 148.8, 135.4, 131.3, 130.8, 129.8, 125.1, 116.4]
9,164	CN(C)C(=S)n1c(CC=C2CCCCC2)cc2ccccc21	46	C19H24N2S	{"1HNMR": [[7.51, 0.0, "d", "1H", [7.5]], [7.175, 0.015, "m", "1H", []], [7.11, 0.02, "m", "2H", []], [6.38, 0.0, "s", "1H", []], [5.24, 0.0, "t", "1H", [7.3]], [3.66, 0.0, "dd", "1H", [16.8, 8.3]], [3.62, 0.0, "s", "3H", []], [3.56, 0.0, "dd", "1H", [16.3, 6.3]], [2.95, 0.0, "s", "3H", []], [2.22, 0.03, "m", "2H", []]...	[[7.51, 0.0, "d", "1H", [7.5]], [7.175, 0.015, "m", "1H", []], [7.11, 0.02, "m", "2H", []], [6.38, 0.0, "s", "1H", []], [5.24, 0.0, "t", "1H", [7.3]], [3.66, 0.0, "dd", "1H", [16.8, 8.3]], [3.62, 0.0, "s", "3H", []], [3.56, 0.0, "dd", "1H", [16.3, 6.3]], [2.95, 0.0, "s", "3H", []], [2.22, 0.03, "m", "2H", []], [2.12, 0...	[182.1, 142.3, 140.0, 135.8, 128.6, 122.4, 121.1, 120.4, 116.9, 110.2, 103.6, 43.6, 41.9, 37.3, 29.1, 28.8, 27.9, 26.9, 25.7]
56,290	COc1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(I)c1	39	C20H15Cl2IO	{"1HNMR": [[7.42, 0.0, "d", "1H", [2.8]], [7.26, 0.0, "d", "4H", [8.4]], [6.96, 0.0, "d", "4H", [8.4]], [6.82, 0.0, "dd", "1H", [8.4, 2.8]], [6.72, 0.0, "d", "1H", [8.4]], [5.69, 0.0, "s", "1H", []], [3.77, 0.0, "s", "3H", []]], "13CNMR": [158.5, 141.2, 137.4, 132.5, 130.9, 130.6, 128.6, 125.1, 114.2, 102.1, 58.6, 55.5...	[[7.42, 0.0, "d", "1H", [2.8]], [7.26, 0.0, "d", "4H", [8.4]], [6.96, 0.0, "d", "4H", [8.4]], [6.82, 0.0, "dd", "1H", [8.4, 2.8]], [6.72, 0.0, "d", "1H", [8.4]], [5.69, 0.0, "s", "1H", []], [3.77, 0.0, "s", "3H", []]]	[158.5, 141.2, 137.4, 132.5, 130.9, 130.6, 128.6, 125.1, 114.2, 102.1, 58.6, 55.5]
76,769	CCCN(CCC)c1ncnc2c1ncn2-c1ccccc1Cl	43	C17H20ClN5	{"1HNMR": [[8.16, 0.0, "s", "1H", []], [8.0, 0.0, "s", "1H", []], [7.45, 0.0, "dd", "1H", [1.2]], [7.43, 0.0, "dt", "1H", [1.2, 8.0]], [7.28, 0.0, "dt", "1H", [1.2, 8.0]], [7.26, 0.0, "dt", "1H", [1.2, 8.0]], [7.1, 0.0, "dt", "1H", [1.2, 8.0]], [7.11, 0.0, "dt", "1H", [1.2, 8.0]], [3.83, 0.0, "<unk>", "4H", []], [1.75,...	[[8.16, 0.0, "s", "1H", []], [8.0, 0.0, "s", "1H", []], [7.45, 0.0, "dd", "1H", [1.2]], [7.43, 0.0, "dt", "1H", [1.2, 8.0]], [7.28, 0.0, "dt", "1H", [1.2, 8.0]], [7.26, 0.0, "dt", "1H", [1.2, 8.0]], [7.1, 0.0, "dt", "1H", [1.2, 8.0]], [7.11, 0.0, "dt", "1H", [1.2, 8.0]], [3.83, 0.0, "<unk>", "4H", []], [1.75, 0.0, "<un...	[154.3, 152.7, 151.1, 138.7, 134.7, 133.0, 130.8, 129.3, 128.7, 128.0, 119.0, 50.5, 21.4, 11.3]
45,212	CC(C)(C)OC(=O)N(Cc1ccccc1C(=O)c1ccccc1C=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	61	C26H24N2O8S	{"1HNMR": [[10.12, 0.0, "s", "1H", []], [8.38, 0.0, "d", "2H", [8.8]], [8.15, 0.0, "d", "2H", [8.8]], [8.03, 0.0, "dd", "1H", [7.3, 1.5]], [7.7, 0.0, "ddp", "2H", [7.5, 1.5]], [7.62, 0.04, "m", "2H", []], [7.54, 0.03, "m", "1H", []], [7.37, 0.0, "d", "1H", [7.3]], [7.325, 0.035, "m", "1H", []], [5.59, 0.0, "s", "2H", [...	[[10.12, 0.0, "s", "1H", []], [8.38, 0.0, "d", "2H", [8.8]], [8.15, 0.0, "d", "2H", [8.8]], [8.03, 0.0, "dd", "1H", [7.3, 1.5]], [7.7, 0.0, "ddp", "2H", [7.5, 1.5]], [7.62, 0.04, "m", "2H", []], [7.54, 0.03, "m", "1H", []], [7.37, 0.0, "d", "1H", [7.3]], [7.325, 0.035, "m", "1H", []], [5.59, 0.0, "s", "2H", []], [1.38,...	[198.1, 190.9, 150.7, 150.5, 145.3, 141.7, 139.4, 136.0, 135.7, 133.2, 133.0, 132.1, 131.2, 130.2, 129.7, 129.6, 127.1, 126.8, 123.9, 85.6, 49.4, 27.8]
7,036	Cn1c(=O)c(-c2ccccc2)nc2ccccc21	30	C15H12N2O	{"1HNMR": [[8.235, 0.055, "m", "2H", []], [7.88, 0.0, "dd", "1H", [8.0, 1.5]], [7.64, 0.12, "m", "2H", []], [7.435, 0.065, "m", "1H", []], [3.7, 0.0, "s", "3H", []]], "13CNMR": [154.4, 153.6, 136.4, 133.7, 132.7, 131.1, 130.6, 130.1, 129.8, 128.3, 124.1, 115.2, 29.7]}	[[8.235, 0.055, "m", "2H", []], [7.88, 0.0, "dd", "1H", [8.0, 1.5]], [7.64, 0.12, "m", "2H", []], [7.435, 0.065, "m", "1H", []], [3.7, 0.0, "s", "3H", []]]	[154.4, 153.6, 136.4, 133.7, 132.7, 131.1, 130.6, 130.1, 129.8, 128.3, 124.1, 115.2, 29.7]
207,512	Cc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2I)cc1	33	C14H11F3INO2S	{"1HNMR": [[7.92, 0.0, "s", "1H", []], [7.72, 0.0, "d", "3H", [7.5]], [7.56, 0.0, "d", "1H", [8.5]], [7.28, 0.0, "d", "2H", [7.8]], [2.42, 0.0, "s", "3H", []]], "13CNMR": [144.8, 140.8, 136.2, 130.0, 128.0, 127.4, 126.6, 122.7, 120.3, 90.2, 21.6]}	[[7.92, 0.0, "s", "1H", []], [7.72, 0.0, "d", "3H", [7.5]], [7.56, 0.0, "d", "1H", [8.5]], [7.28, 0.0, "d", "2H", [7.8]], [2.42, 0.0, "s", "3H", []]]	[144.8, 140.8, 136.2, 130.0, 128.0, 127.4, 126.6, 122.7, 120.3, 90.2, 21.6]
78,272	COc1c(C#CCO)ccc2ccccc2c1=O	30	C15H12O3	{"1HNMR": [[2.01, 0.0, "<unk>", "1H", []], [3.94, 0.0, "s", "3H", []], [4.57, 0.0, "<unk>", "2H", []], [6.71, 0.0, "d", "1H", [8.0, 9.0]], [7.11, 0.0, "d", "1H", [9.0, 8.0]], [7.6, 0.02, "m", "1H", []], [7.67, 0.0, "ddd", "1H", [2.0, 1.0]], [8.39, 0.0, "<unk>", "1H", []]], "13CNMR": [52.0, 59.9, 84.0, 97.6, 118.7, 127....	[[2.01, 0.0, "<unk>", "1H", []], [3.94, 0.0, "s", "3H", []], [4.57, 0.0, "<unk>", "2H", []], [6.71, 0.0, "d", "1H", [8.0, 9.0]], [7.11, 0.0, "d", "1H", [9.0, 8.0]], [7.6, 0.02, "m", "1H", []], [7.67, 0.0, "ddd", "1H", [2.0, 1.0]], [8.39, 0.0, "<unk>", "1H", []]]	[52.0, 59.9, 84.0, 97.6, 118.7, 127.4, 130.1, 130.7, 132.3, 133.1, 135.3, 137.6, 161.3, 184.0]
217,236	CCCc1nocc1C(=O)O	20	C7H9NO3	{"1HNMR": [[8.95, 0.0, "s", "1H", []], [2.91, 0.0, "t", "2H", [7.6]], [1.77, 0.0, "<unk>", "2H", [7.2]], [1.01, 0.0, "s", "3H", [7.2]]], "13CNMR": [166.8, 164.5, 162.5, 112.4, 27.1, 21.1, 13.9]}	[[8.95, 0.0, "s", "1H", []], [2.91, 0.0, "t", "2H", [7.6]], [1.77, 0.0, "<unk>", "2H", [7.2]], [1.01, 0.0, "s", "3H", [7.2]]]	[166.8, 164.5, 162.5, 112.4, 27.1, 21.1, 13.9]
139,372	COC(=O)c1ccc(C(CCc2ccccc2)CC(C)=O)cc1	45	C20H22O3	{"1HNMR": [[7.99, 0.0, "d", "2H", [8.3]], [7.28, 0.0, "d", "2H", [8.3]], [7.245, 0.015, "m", "2H", []], [7.16, 0.0, "t", "1H", [7.4]], [7.07, 0.0, "d", "2H", [7.0]], [3.91, 0.0, "s", "3H", []], [3.25, 0.0, "ddt", "1H", [9.9, 7.1, 4.8]], [2.755, 0.035, "m", "2H", []], [2.425, 0.045, "m", "2H", []], [2.0, 0.03, "m", "1H"...	[[7.99, 0.0, "d", "2H", [8.3]], [7.28, 0.0, "d", "2H", [8.3]], [7.245, 0.015, "m", "2H", []], [7.16, 0.0, "t", "1H", [7.4]], [7.07, 0.0, "d", "2H", [7.0]], [3.91, 0.0, "s", "3H", []], [3.25, 0.0, "ddt", "1H", [9.9, 7.1, 4.8]], [2.755, 0.035, "m", "2H", []], [2.425, 0.045, "m", "2H", []], [2.0, 0.03, "m", "1H", []], [1....	[206.95, 166.95, 149.56, 141.55, 129.93, 128.52, 128.34, 128.25, 127.67, 125.87, 52.03, 50.47, 40.68, 37.73, 33.5, 30.58]
233,497	Cc1cccc(C#CC(C#Cc2cccc(C)c2)=Cc2cccc3ccccc23)c1	52	C30H22	{"1HNMR": [[8.29, 0.0, "d", "1H", [7.6]], [8.04, 0.0, "d", "1H", [8.4]], [7.8, 0.0, "s", "1H", []], [7.76, 0.0, "t", "2H", [7.2]], [7.37, 0.1, "m", "5H", []], [7.095, 0.095, "m", "6H", []], [2.27, 0.0, "s", "3H", []], [2.21, 0.0, "s", "3H", []]], "13CNMR": [139.15, 136.97, 136.93, 132.5, 131.28, 131.17, 130.38, 128.47,...	[[8.29, 0.0, "d", "1H", [7.6]], [8.04, 0.0, "d", "1H", [8.4]], [7.8, 0.0, "s", "1H", []], [7.76, 0.0, "t", "2H", [7.2]], [7.37, 0.1, "m", "5H", []], [7.095, 0.095, "m", "6H", []], [2.27, 0.0, "s", "3H", []], [2.21, 0.0, "s", "3H", []]]	[139.15, 136.97, 136.93, 132.5, 131.28, 131.17, 130.38, 128.47, 128.42, 128.39, 127.78, 127.74, 127.64, 127.21, 127.15, 125.96, 125.43, 124.9, 124.08, 122.65, 121.58, 121.67, 104.48, 92.54, 87.87, 87.69, 85.49, 20.21, 20.16]
207,290	Cc1nc(-c2cccc(C#N)c2)no1	21	C10H7N3O	{"1HNMR": [[8.335, 0.085, "m", "2H", []], [8.08, 0.0, "dd", "1H", [7.7, 1.5]], [7.8, 0.0, "t", "1H", [8.0]], [2.71, 0.0, "s", "3H", []]], "13CNMR": [178.6, 166.79, 135.5, 131.93, 131.18, 130.79, 128.02, 118.44, 113.03, 12.55]}	[[8.335, 0.085, "m", "2H", []], [8.08, 0.0, "dd", "1H", [7.7, 1.5]], [7.8, 0.0, "t", "1H", [8.0]], [2.71, 0.0, "s", "3H", []]]	[178.6, 166.79, 135.5, 131.93, 131.18, 130.79, 128.02, 118.44, 113.03, 12.55]
124,438	O=C1C[C@@H](c2ccccc2)[C@@]2(CCCC2=O)C(=O)N1c1ccc([N+](=O)[O-])cc1	46	C21H18N2O5	{"1HNMR": [[8.32, 0.0, "d", "2H", [8.5]], [7.36, 0.02, "m", "5H", []], [7.18, 0.0, "d", "2H", [7.1]], [3.77, 0.02, "m", "1H", []], [3.35, 0.0, "dd", "1H", [1.0, 17.5]], [3.12, 0.0, "dd", "1H", [1.0, 17.5]], [2.495, 0.065, "m", "2H", []], [2.13, 0.14, "m", "3H", []], [1.605, 0.045, "m", "1H", []]], "13CNMR": [214.0, 172...	[[8.32, 0.0, "d", "2H", [8.5]], [7.36, 0.02, "m", "5H", []], [7.18, 0.0, "d", "2H", [7.1]], [3.77, 0.02, "m", "1H", []], [3.35, 0.0, "dd", "1H", [1.0, 17.5]], [3.12, 0.0, "dd", "1H", [1.0, 17.5]], [2.495, 0.065, "m", "2H", []], [2.13, 0.14, "m", "3H", []], [1.605, 0.045, "m", "1H", []]]	[214.0, 172.4, 170.7, 147.8, 140.8, 137.6, 129.9, 129.4, 128.4, 128.0, 124.6, 61.2, 39.8, 38.8, 35.7, 30.7, 19.4]
67,559	CC/C(=C(/c1ccc(OC)cc1)[Si](C)(C)C)c1ccccc1	48	C20H26OSi	{"1HNMR": [[7.06, 0.0, "t", "2H", [7.5]], [6.98, 0.0, "d", "1H", [16.0]], [6.89, 0.0, "d", "2H", [6.8]], [6.63, 0.0, "d", "2H", [8.8]], [6.57, 0.0, "d", "2H", [8.7]], [3.67, 0.0, "s", "3H", []], [2.64, 0.0, "q", "2H", [7.4]], [0.94, 0.0, "t", "3H", [7.4]], [0.14, 0.0, "s", "9H", []]], "13CNMR": [158.01, 157.29, 156.7, ...	[[7.06, 0.0, "t", "2H", [7.5]], [6.98, 0.0, "d", "1H", [16.0]], [6.89, 0.0, "d", "2H", [6.8]], [6.63, 0.0, "d", "2H", [8.8]], [6.57, 0.0, "d", "2H", [8.7]], [3.67, 0.0, "s", "3H", []], [2.64, 0.0, "q", "2H", [7.4]], [0.94, 0.0, "t", "3H", [7.4]], [0.14, 0.0, "s", "9H", []]]	[158.01, 157.29, 156.7, 155.85, 143.27, 139.45, 137.23, 129.99, 129.01, 127.34, 127.11, 125.61, 112.81, 77.41, 77.16, 76.91, 55.11, 31.22, 13.63, 1.31, 1.11, 0.9]
71,521	Clc1cccnc1Nc1ccccn1	22	C10H8ClN3	{"1HNMR": [[6.74, 0.0, "dd", "1H", []], [6.59, 0.0, "dd", "1H", []], [7.635, 0.125, "m", "1H", []], [7.82, 0.0, "s", "1H", []], [8.14, 0.0, "d", "1H", []], [8.26, 0.0, "d", "1H", []], [8.44, 0.0, "d", "1H", []]], "13CNMR": [112.4, 116.2, 116.7, 117.7, 136.9, 137.8, 145.4, 147.9, 149.9, 152.8]}	[[6.74, 0.0, "dd", "1H", []], [6.59, 0.0, "dd", "1H", []], [7.635, 0.125, "m", "1H", []], [7.82, 0.0, "s", "1H", []], [8.14, 0.0, "d", "1H", []], [8.26, 0.0, "d", "1H", []], [8.44, 0.0, "d", "1H", []]]	[112.4, 116.2, 116.7, 117.7, 136.9, 137.8, 145.4, 147.9, 149.9, 152.8]
222,651	O=S1(=O)N=C(c2ccc(F)cc2-c2ccccc2)c2ccccc21	36	C19H12FNO2S	{"1HNMR": [[6.9, 0.0, "d", "1H", [8.0]], [7.2, 0.02, "m", "1H", []], [7.24, 0.0, "<unk>", "1H", []], [7.275, 0.015, "m", "2H", []], [7.3, 0.0, "<unk>", "1H", [7.6]], [7.36, 0.02, "m", "3H", []], [7.51, 0.0, "<unk>", "1H", [7.6]], [7.75, 0.0, "dd", "1H", [8.4]], [7.8, 0.0, "d", "1H", [7.6]]], "13CNMR": [115.4, 117.6, 12...	[[6.9, 0.0, "d", "1H", [8.0]], [7.2, 0.02, "m", "1H", []], [7.24, 0.0, "<unk>", "1H", []], [7.275, 0.015, "m", "2H", []], [7.3, 0.0, "<unk>", "1H", [7.6]], [7.36, 0.02, "m", "3H", []], [7.51, 0.0, "<unk>", "1H", [7.6]], [7.75, 0.0, "dd", "1H", [8.4]], [7.8, 0.0, "d", "1H", [7.6]]]	[115.4, 117.6, 122.4, 125.9, 126.3, 129.0, 129.1, 130.8, 132.6, 133.0, 133.1, 138.6, 139.7, 144.3, 164.8, 173.3]
111,861	Cc1ccccc1[C@@H](CC1CCCCCCCCCCC1)c1ccc2ccccc2n1	70	C30H39N	{"1HNMR": [[8.1, 0.0, "d", "1H", [8.5]], [7.95, 0.0, "d", "1H", [8.5]], [7.7, 0.1, "m", "2H", []], [7.46, 0.06, "m", "2H", []], [7.18, 0.0, "dd", "2H", [8.9, 6.0]], [7.095, 0.055, "m", "2H", []], [4.63, 0.0, "t", "1H", [7.8]], [2.41, 0.0, "s", "3H", []], [2.28, 0.05, "m", "1H", []], [1.965, 0.065, "m", "1H", []], [1.27...	[[8.1, 0.0, "d", "1H", [8.5]], [7.95, 0.0, "d", "1H", [8.5]], [7.7, 0.1, "m", "2H", []], [7.46, 0.06, "m", "2H", []], [7.18, 0.0, "dd", "2H", [8.9, 6.0]], [7.095, 0.055, "m", "2H", []], [4.63, 0.0, "t", "1H", [7.8]], [2.41, 0.0, "s", "3H", []], [2.28, 0.05, "m", "1H", []], [1.965, 0.065, "m", "1H", []], [1.27, 0.2, "m"...	[164.4, 147.9, 142.0, 136.7, 136.1, 130.6, 129.4, 129.2, 127.5, 126.8, 126.3, 126.2, 125.8, 121.2, 47.5, 40.2, 31.4, 29.7, 29.5, 24.7, 24.5, 23.9, 23.6, 23.5, 23.4, 23.2, 21.8, 21.7, 20.3]
180,169	COc1ccc(SC(=O)C[C@@H](C[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2Br)cc1	42	C17H15BrN2O6S	{"1HNMR": [[8.11, 0.0, "d", "1H", [2.7]], [7.98, 0.0, "<unk>", "1H", []], [8.7, 0.0, "<unk>", "1H", []], [2.7, 0.0, "<unk>", "1H", []], [1.0, 0.0, "<unk>", "1H", []], [7.78, 0.0, "d", "1H", [8.7]], [4.8, 0.0, "d", "2H", [6.9]], [4.605, 0.045, "m", "1H", []], [3.78, 0.0, "s", "3H", []], [3.19, 0.0, "d", "2H", [6.9]]], "...	[[8.11, 0.0, "d", "1H", [2.7]], [7.98, 0.0, "<unk>", "1H", []], [8.7, 0.0, "<unk>", "1H", []], [2.7, 0.0, "<unk>", "1H", []], [1.0, 0.0, "<unk>", "1H", []], [7.78, 0.0, "d", "1H", [8.7]], [4.8, 0.0, "d", "2H", [6.9]], [4.605, 0.045, "m", "1H", []], [3.78, 0.0, "s", "3H", []], [3.19, 0.0, "d", "2H", [6.9]]]	[195.5, 161.0, 147.4, 139.2, 134.8, 131.9, 124.0, 12.9, 117.0, 115.1, 76.7, 5.4, 4.0, 39.1]
77,549	CCOC(=O)/C=C/CS[C@@](CC(=O)c1ccccc1)(c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(F)F	69	C29H31F2NO5S	{"1HNMR": [[8.19, 0.0, "d", "1H", [7.9]], [8.11, 0.0, "d", "1H", [7.9]], [7.845, 0.035, "m", "2H", []], [7.73, 0.0, "s", "1H", []], [7.54, 0.0, "t", "1H", [7.4]], [7.41, 0.0, "t", "2H", [7.7]], [7.33, 0.0, "dd", "1H", [11.4, 4.1]], [7.27, 0.0, "d", "1H", [6.7]], [7.05, 0.0, "dd", "1H", []], [6.62, 0.0, "dt", "1H", [15....	[[8.19, 0.0, "d", "1H", [7.9]], [8.11, 0.0, "d", "1H", [7.9]], [7.845, 0.035, "m", "2H", []], [7.73, 0.0, "s", "1H", []], [7.54, 0.0, "t", "1H", [7.4]], [7.41, 0.0, "t", "2H", [7.7]], [7.33, 0.0, "dd", "1H", [11.4, 4.1]], [7.27, 0.0, "d", "1H", [6.7]], [7.05, 0.0, "dd", "1H", []], [6.62, 0.0, "dt", "1H", [15.2, 7.5]], ...	[195.5, 165.8, 149.2, 142.8, 136.4, 135.6, 133.6, 128.7, 128.0, 127.5, 125.6, 125.0, 123.4, 122.9, 120.8, 117.0, 115.7, 114.3, 114.2, 84.5, 60.3, 53.7, 43.4, 32.3, 28.2, 14.2]
127,439	O=C1C=C(CCCCNC(=O)C2CCCCC2)C(=O)c2ccccc21	50	C21H25NO3	{"1HNMR": [[8.07, 0.03, "m", "2H", []], [7.74, 0.01, "m", "2H", []], [6.79, 0.0, "s", "1H", []], [5.74, 0.0, "<unk>", "1H", []], [3.31, 0.01, "m", "2H", []], [2.59, 0.0, "m", "2H", []], [2.08, 0.04, "m", "1H", []], [1.815, 0.045, "m", "4H", []], [1.635, 0.035, "m", "4H", []], [1.425, 0.045, "m", "2H", []], [1.24, 0.06,...	[[8.07, 0.03, "m", "2H", []], [7.74, 0.01, "m", "2H", []], [6.79, 0.0, "s", "1H", []], [5.74, 0.0, "<unk>", "1H", []], [3.31, 0.01, "m", "2H", []], [2.59, 0.0, "m", "2H", []], [2.08, 0.04, "m", "1H", []], [1.815, 0.045, "m", "4H", []], [1.635, 0.035, "m", "4H", []], [1.425, 0.045, "m", "2H", []], [1.24, 0.06, "m", "4H"...	[185.1, 185.0, 176.2, 151.2, 134.9, 133.7, 133.6, 132.1, 131.9, 126.5, 126.0, 45.5, 38.6, 29.6, 29.3, 29.2, 25.7, 25.3]
76,632	Cc1ccc(S(=O)(=O)N(Cc2ccccc2)/C(=C\c2ccccc2)c2ccccc2)cc1	57	C28H25NO2S	{"1HNMR": [[7.79, 0.0, "d", "2H", [8.3]], [7.31, 0.0, "d", "3H", [8.0]], [7.25, 0.03, "m", "4H", []], [7.175, 0.025, "m", "3H", []], [7.08, 0.05, "m", "5H", []], [6.825, 0.045, "m", "4H", []], [6.56, 0.0, "s", "1H", []], [4.51, 0.0, "s", "2H", []], [2.46, 0.0, "s", "3H", []]], "13CNMR": [143.69, 137.61, 137.36, 136.61,...	[[7.79, 0.0, "d", "2H", [8.3]], [7.31, 0.0, "d", "3H", [8.0]], [7.25, 0.03, "m", "4H", []], [7.175, 0.025, "m", "3H", []], [7.08, 0.05, "m", "5H", []], [6.825, 0.045, "m", "4H", []], [6.56, 0.0, "s", "1H", []], [4.51, 0.0, "s", "2H", []], [2.46, 0.0, "s", "3H", []]]	[143.69, 137.61, 137.36, 136.61, 135.73, 135.4, 130.7, 130.1, 129.72, 129.32, 129.04, 128.51, 128.45, 128.39, 128.09, 127.94, 127.73, 127.23, 52.27, 21.73]
16,969	Cc1cc(C(c2ccc(C(C)C)cc2)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	76	C32H42O2	{"1HNMR": [[7.21, 0.0, "d", "2H", [8.2]], [7.11, 0.0, "d", "2H", [8.2]], [7.05, 0.0, "d", "2H", [2.2]], [6.52, 0.0, "d", "2H", [2.1]], [5.54, 0.0, "s", "1H", []], [4.81, 0.0, "s", "2H", []], [2.93, 0.0, "m", "1H", []], [2.19, 0.0, "s", "6H", []], [1.38, 0.0, "s", "18H", []], [1.27, 0.0, "d", "6H", [6.9]]], "13CNMR": [1...	[[7.21, 0.0, "d", "2H", [8.2]], [7.11, 0.0, "d", "2H", [8.2]], [7.05, 0.0, "d", "2H", [2.2]], [6.52, 0.0, "d", "2H", [2.1]], [5.54, 0.0, "s", "1H", []], [4.81, 0.0, "s", "2H", []], [2.93, 0.0, "m", "1H", []], [2.19, 0.0, "s", "6H", []], [1.38, 0.0, "s", "18H", []], [1.27, 0.0, "d", "6H", [6.9]]]	[151.0, 148.07, 137.71, 137.64, 129.66, 129.46, 128.44, 127.95, 127.24, 127.21, 47.14, 34.77, 33.84, 29.92, 24.08, 21.2]
4,381	CN(C)C(=O)Oc1cc2ccccc2c2ccccc12	35	C17H15NO2	{"1HNMR": [[8.71, 0.02, "m", "1H", []], [8.655, 0.025, "m", "1H", []], [8.02, 0.03, "m", "1H", []], [7.845, 0.025, "m", "1H", []], [7.64, 0.09, "m", "5H", []], [3.32, 0.0, "s", "3H", []], [3.11, 0.0, "s", "3H", []]], "13CNMR": [154.7, 145.4, 131.7, 131.4, 128.6, 128.3, 127.2, 126.9, 126.8, 126.7, 126.0, 122.8, 122.5, 1...	[[8.71, 0.02, "m", "1H", []], [8.655, 0.025, "m", "1H", []], [8.02, 0.03, "m", "1H", []], [7.845, 0.025, "m", "1H", []], [7.64, 0.09, "m", "5H", []], [3.32, 0.0, "s", "3H", []], [3.11, 0.0, "s", "3H", []]]	[154.7, 145.4, 131.7, 131.4, 128.6, 128.3, 127.2, 126.9, 126.8, 126.7, 126.0, 122.8, 122.5, 121.8, 117.5, 36.8, 36.5]
182,813	CC(C)(C)OC(=O)C(C#N)c1cc(Nc2ccccc2)ccc1Nc1ccccc1	55	C25H25N3O2	{"1HNMR": [[7.62, 0.0, "t", "2H", [7.8]], [7.59, 0.0, "d", "1H", [2.0]], [7.54, 0.0, "t", "1H", [7.5]], [7.45, 0.0, "d", "2H", [7.0]], [7.18, 0.0, "t", "2H", [8.0]], [7.01, 0.0, "d", "2H", [8.0]], [6.76, 0.0, "t", "1H", [7.2]], [6.72, 0.0, "d", "1H", [8.0]], [6.67, 0.0, "dd", "1H", [9.0, 2.0]], [6.49, 0.0, "br", "1H", ...	[[7.62, 0.0, "t", "2H", [7.8]], [7.59, 0.0, "d", "1H", [2.0]], [7.54, 0.0, "t", "1H", [7.5]], [7.45, 0.0, "d", "2H", [7.0]], [7.18, 0.0, "t", "2H", [8.0]], [7.01, 0.0, "d", "2H", [8.0]], [6.76, 0.0, "t", "1H", [7.2]], [6.72, 0.0, "d", "1H", [8.0]], [6.67, 0.0, "dd", "1H", [9.0, 2.0]], [6.49, 0.0, "br", "1H", []], [5.91...	[167.5, 153.9, 146.5, 138.8, 135.6, 131.4, 131.2, 130.1, 129.9, 128.7, 128.2, 119.8, 116.5, 113.7, 110.3, 110.0, 86.8, 79.8, 29.0]
32,510	CC(C)CCCC(C)(CCCNC(=O)c1ccccc1)N=[N+]=[N-]	51	C18H28N4O	{"1HNMR": [[7.655, 0.125, "m", "2H", []], [7.325, 0.115, "m", "3H", []], [6.22, 0.0, "<unk>", "1H", []], [3.31, 0.0, "dt", "2H", [1.0, 2.0, 6.6]], [1.535, 0.065, "m", "2H", []], [1.375, 0.095, "m", "5H", []], [1.155, 0.075, "m", "5H", []], [1.015, 0.055, "m", "2H", []], [0.73, 0.0, "d", "6H", [6.6]]], "13CNMR": [167.6,...	[[7.655, 0.125, "m", "2H", []], [7.325, 0.115, "m", "3H", []], [6.22, 0.0, "<unk>", "1H", []], [3.31, 0.0, "dt", "2H", [1.0, 2.0, 6.6]], [1.535, 0.065, "m", "2H", []], [1.375, 0.095, "m", "5H", []], [1.155, 0.075, "m", "5H", []], [1.015, 0.055, "m", "2H", []], [0.73, 0.0, "d", "6H", [6.6]]]	[167.6, 134.7, 131.4, 128.6, 126.9, 64.0, 40.1, 39.7, 39.2, 36.6, 27.8, 24.4, 23.3, 22.6, 21.7]
156,426	Cc1cccc(C(=O)[C@@H](CCCCBr)OC(=O)c2ccccc2)c1	45	C20H21BrO3	{"1HNMR": [[8.1, 0.0, "d", "2H", [8.2]], [7.79, 0.0, "d", "2H", [8.0]], [7.59, 0.0, "t", "1H", [7.4]], [7.46, 0.0, "t", "2H", [7.7]], [7.385, 0.045, "m", "2H", []], [6.1, 0.05, "m", "1H", []], [3.41, 0.0, "t", "2H", [6.7]], [2.42, 0.0, "s", "3H", []], [2.02, 0.04, "m", "2H", []], [1.925, 0.055, "m", "2H", []], [1.725, ...	[[8.1, 0.0, "d", "2H", [8.2]], [7.79, 0.0, "d", "2H", [8.0]], [7.59, 0.0, "t", "1H", [7.4]], [7.46, 0.0, "t", "2H", [7.7]], [7.385, 0.045, "m", "2H", []], [6.1, 0.05, "m", "1H", []], [3.41, 0.0, "t", "2H", [6.7]], [2.42, 0.0, "s", "3H", []], [2.02, 0.04, "m", "2H", []], [1.925, 0.055, "m", "2H", []], [1.725, 0.045, "m"...	[196.5, 166.25, 138.9, 134.85, 134.61, 133.49, 130.0, 129.55, 129.07, 128.86, 128.58, 125.74, 75.48, 33.22, 32.35, 30.71, 24.37, 21.54]
139,788	O=Cc1ccc(OC(=O)C2CC2)cc1	24	C11H10O3	{"1HNMR": [[9.92, 0.0, "s", "1H", []], [7.85, 0.05, "m", "2H", []], [7.215, 0.055, "m", "2H", []], [1.8, 0.0, "tt", "1H", [8.0, 4.6]], [1.13, 0.05, "m", "2H", []], [1.005, 0.055, "m", "2H", []]], "13CNMR": [191.6, 173.4, 156.1, 134.4, 131.8, 122.9, 13.6, 10.2]}	[[9.92, 0.0, "s", "1H", []], [7.85, 0.05, "m", "2H", []], [7.215, 0.055, "m", "2H", []], [1.8, 0.0, "tt", "1H", [8.0, 4.6]], [1.13, 0.05, "m", "2H", []], [1.005, 0.055, "m", "2H", []]]	[191.6, 173.4, 156.1, 134.4, 131.8, 122.9, 13.6, 10.2]
169,712	CC(C)C(O)C(=O)c1ccccc1	27	C11H14O2	{"1HNMR": [[7.9, 0.04, "m", "2H", []], [7.62, 0.04, "m", "1H", []], [7.5, 0.04, "m", "2H", []], [4.98, 0.0, "dd", "1H", [6.3]], [3.61, 0.0, "d", "1H", [6.3]], [2.13, 0.0, "<unk>", "1H", [6.8]], [1.16, 0.0, "d", "3H", [7.1]], [0.65, 0.0, "d", "3H", [6.9]]], "13CNMR": [202.3, 134.2, 133.9, 128.9, 128.5, 77.3, 32.7, 20.2,...	[[7.9, 0.04, "m", "2H", []], [7.62, 0.04, "m", "1H", []], [7.5, 0.04, "m", "2H", []], [4.98, 0.0, "dd", "1H", [6.3]], [3.61, 0.0, "d", "1H", [6.3]], [2.13, 0.0, "<unk>", "1H", [6.8]], [1.16, 0.0, "d", "3H", [7.1]], [0.65, 0.0, "d", "3H", [6.9]]]	[202.3, 134.2, 133.9, 128.9, 128.5, 77.3, 32.7, 20.2, 14.4]

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NMRTrans Dataset

This dataset contains molecular structures paired with NMR spectral information. Each example includes a SMILES string, molecular formula, atom count, and tokenized NMR input containing both proton NMR and carbon NMR data.

Dataset Details

The dataset is organized into train, validation, and test splits:

Split	Examples
Train	169,863
Validation	21,279
Test	21,298
Total	212,440

The train, validation, and test splits contain no overlapping id or smiles values.

Features

Each row contains the following fields:

Field	Type	Description
`id`	integer	Unique example identifier.
`smiles`	string	Molecular structure represented as a SMILES string.
`atom_count`	integer	Number of atoms in the molecule.
`molecular_formula`	string	Molecular formula.
`tokenized_input`	string	JSON string containing both `1HNMR` and `13CNMR`.
`nmr_1h`	string	JSON string containing the proton NMR peak list.
`nmr_13c`	string	JSON string containing the carbon NMR chemical shifts.

The 1HNMR field is represented as a list of peaks. Each peak follows this structure:

[chemical_shift, range_or_uncertainty, multiplicity, integration, coupling_constants]

The 13CNMR field is represented as a list of carbon chemical shifts.

Example

{
  "id": 179878,
  "smiles": "COc1cc(Br)c(C2=N[C@@H](C(C)(C)C)CO2)cc1OC",
  "atom_count": 40,
  "molecular_formula": "C15H20BrNO3",
  "tokenized_input": "{\"1HNMR\": [[7.21, 0.0, \"s\", \"1H\", []], [7.08, 0.0, \"s\", \"1H\", []]], \"13CNMR\": [162.35, 150.79, 147.83]}",
  "nmr_1h": "[[7.21, 0.0, \"s\", \"1H\", []], [7.08, 0.0, \"s\", \"1H\", []]]",
  "nmr_13c": "[162.35, 150.79, 147.83]"
}

Intended Uses

This dataset can be used for molecular representation learning, NMR-conditioned molecular modeling, structure elucidation, and related cheminformatics tasks.

Data Statistics

Across the dataset:

tokenized_input is valid JSON for all examples.
Every example contains both 1HNMR and 13CNMR.
There are no missing values in the core fields.
The average molecule contains about 42 atoms.
The average example contains about 9 proton NMR peaks and 15 carbon NMR shifts.

License

Please specify the license before using or redistributing this dataset.

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