query_index int64 0 194k | query_smiles stringlengths 4 141 | query_spec listlengths 1 299 | precursor_mz float64 60.1 999 | refs listlengths 2 5 |
|---|---|---|---|---|
0 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
91.0542,
0.2452452452
],
[
125.0233,
1
],
[
154.0499,
0.0800800801
],
[
155.0577,
0.3553553554
],
[
185.0961,
0.3493493493
],
[
200.107,
0.045045045
],
[
229.0859,
0.1421421421
],
[
246.1125,
0.7347347347
]
] | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"CC(=O)Oc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341",
"CC1CCC(C(C)C)C(OC2OC(=O)C3=CCCN(Cc4ccccc4)C32)C1",
"O=C(NCCCc1ccccc1)c1ccc(O)c(O)c1"
] |
1 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
91.0542,
0.0990990991
],
[
125.0233,
0.2812812813
],
[
155.0577,
0.04004004
],
[
185.0961,
0.0650650651
],
[
229.0859,
0.0740740741
],
[
246.1125,
1
]
] | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"CC(=O)Oc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341",
"CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3",
"COc1ccc(CCNC(=O)CCCc2ccccc2)cc1OC",
"CC(=O)N(O)Cc1ccc(OCc2ccccc2)cc1"
] |
2 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
69.0343,
0.034034034
],
[
91.0542,
0.3143143143
],
[
125.0233,
1
],
[
127.039,
0.038038038
],
[
153.0699,
0.041041041
],
[
154.0499,
0.0860860861
],
[
155.0577,
0.7087087087
],
[
170.0726,
0.0590590591
],
[
185.096... | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"COc1cc(OC)c(OC)cc1CCC(C)NC(=O)Cc1ccccc1",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"O=C(NCCCc1ccccc1)c1ccc(O)c(O)c1",
"Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c(C)c(O)ccc12"
] |
3 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
69.0343,
0.1791791792
],
[
91.0542,
0.4734734735
],
[
110.06,
0.038038038
],
[
111.0441,
0.0500500501
],
[
112.0393,
0.037037037
],
[
120.0808,
0.0770770771
],
[
125.0233,
0.8708708709
],
[
126.055,
0.033033033
],
[
... | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"COc1cc(OC)c(OC)cc1CCC(C)NC(=O)Cc1ccccc1",
"COc1cc(CCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"O=C(NCCCc1ccccc1)c1ccc(O)c(O)c1"
] |
4 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
91.0542,
0.0780780781
],
[
125.0233,
0.1841841842
],
[
185.0961,
0.035035035
],
[
229.0859,
0.0650650651
],
[
246.1125,
1
],
[
288.123,
0.0630630631
]
] | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"CC(=O)Oc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341",
"CC1CCC(C(C)C)C(OC2OC(=O)C3=CCCN(Cc4ccccc4)C32)C1",
"CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3",
"COc1ccc2ccc(OC)c(C=CNC(C)=O)c2c1"
] |
5 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
69.0343,
0.18066558
],
[
91.0542,
0.47400827
],
[
110.06,
0.03917105
],
[
111.0441,
0.05169455
],
[
112.0393,
0.03831296
],
[
120.0808,
0.07837253
],
[
125.0233,
0.87145695
],
[
126.055,
0.03486654
],
[
127.039,
... | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"COc1cc(OC)c(OC)cc1CCC(C)NC(=O)Cc1ccccc1",
"COc1cc(CCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"O=C(NCCCc1ccccc1)c1ccc(O)c(O)c1"
] |
6 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
69.0343,
0.03522223
],
[
91.0542,
0.31585743
],
[
125.0233,
1
],
[
127.039,
0.03927062
],
[
153.0699,
0.04207913
],
[
154.0499,
0.0878418
],
[
155.0577,
0.70931231
],
[
170.0726,
0.06068198
],
[
185.0961,
0.313... | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"COc1cc(OC)c(OC)cc1CCC(C)NC(=O)Cc1ccccc1",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"O=C(NCCCc1ccccc1)c1ccc(O)c(O)c1",
"Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c(C)c(O)ccc12"
] |
7 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
91.0542,
0.2467403
],
[
125.0233,
1
],
[
154.0499,
0.08175045
],
[
155.0577,
0.35611447
],
[
185.0961,
0.35053959
],
[
200.107,
0.04626883
],
[
229.0859,
0.14380018
],
[
246.1125,
0.73524418
]
] | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"CC(=O)Oc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341",
"CC1CCC(C(C)C)C(OC2OC(=O)C3=CCCN(Cc4ccccc4)C32)C1",
"O=C(NCCCc1ccccc1)c1ccc(O)c(O)c1"
] |
8 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
91.0542,
0.10031625
],
[
125.0233,
0.28220217
],
[
155.0577,
0.04129964
],
[
185.0961,
0.06665896
],
[
229.0859,
0.07542308
],
[
246.1125,
1
]
] | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"CC(=O)Oc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341",
"CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3",
"COc1ccc(CCNC(=O)CCCc2ccccc2)cc1OC",
"CC(=O)N(O)Cc1ccc(OCc2ccccc2)cc1"
] |
9 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
91.0542,
0.07992674
],
[
125.0233,
0.18591118
],
[
185.0961,
0.03666971
],
[
229.0859,
0.06668004
],
[
246.1125,
1
],
[
288.123,
0.06455888
]
] | 288.1225 | [
"COC(=O)c1ccc(C(Cc2ccccc2)NC(C)=O)o1",
"CC(=O)Oc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341",
"CC1CCC(C(C)C)C(OC2OC(=O)C3=CCCN(Cc4ccccc4)C32)C1",
"CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3",
"COc1ccc2ccc(OC)c(C=CNC(C)=O)c2c1"
] |
10 | COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1 | [
[
112.041054,
0.1744525547
],
[
120.081718,
0.1233576642
],
[
125.023605,
0.5218978102
],
[
126.056831,
0.0824817518
],
[
127.040054,
0.099270073
],
[
140.034271,
0.2868613139
],
[
141.071884,
0.0759124088
],
[
142.081238,
0... | 288.124 | [
"COc1ccccc1CCNC(=O)c1cc(=O)c(OC)co1",
"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl",
"COc1cc(CCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC",
"COc1cc(OC)cc(C(=O)NCc2ccc(Cl)cc2)c1",
"Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc(O)ccc12"
] |
11 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
55.0185,
0.1141141141
],
[
67.0542,
0.0760760761
],
[
68.9971,
0.04004004
],
[
69.0699,
0.8388388388
],
[
71.0491,
0.032032032
],
[
79.0542,
0.0620620621
],
[
81.0699,
0.0550550551
],
[
83.0491,
0.04004004
],
[
85.... | 319.1535 | [
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C",
"COC(=O)C1=CC(OC(=O)CC(C)C)C2C(C)(C)CCCC2(C)C1CCc1ccoc1",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC21C",
"CC(C)(O)C1OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C... |
12 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
85.0648,
0.1221221221
],
[
97.0648,
0.1351351351
],
[
165.0182,
0.034034034
],
[
187.0754,
0.0950950951
],
[
217.0859,
0.0610610611
],
[
231.0652,
0.1151151151
],
[
249.0757,
0.044044044
],
[
255.138,
0.043043043
],
[
... | 319.1535 | [
"CC1CC2C(C(=O)O)CC34CC35CCC3C(C)(C)C(O)C(O)CC3(C)C5CC=C4C2CC1(C)O",
"CC(O)C=CC(C)(O)C1C(O)CC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C",
"CC1CCC(O)C(C)(C)OC2CC3(C(=O)O)C4CCC5C(C)(C)C(=O)CCC56CC46CCC3(C)C12",
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1"
] |
13 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0699,
0.0990990991
],
[
85.0648,
0.1791791792
],
[
97.0648,
0.3373373373
],
[
125.0961,
0.047047047
],
[
165.0182,
0.0560560561
],
[
185.0597,
0.039039039
],
[
187.0754,
0.2592592593
],
[
189.0546,
0.0530530531
],
[... | 319.1535 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CC(=CCCC1(C)C=Cc2c(O)cc(C)c(C=O)c2O1)CCC(O)C(C)(C)O",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC(=CCc1cc2ccc(=O)oc2cc1O)CCC(O)C(C)(C)O",
"CC(O)C=CC(C)(O)C1C(O)CC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C"
] |
14 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0699,
0.5605605606
],
[
81.0699,
0.032032032
],
[
85.0648,
0.1891891892
],
[
95.0855,
0.036036036
],
[
97.0648,
0.5355355355
],
[
107.0855,
0.04004004
],
[
119.0855,
0.033033033
],
[
123.0441,
0.046046046
],
[
1... | 319.1535 | [
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"COc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C(O)C=C(C)C)c1",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC1(C(=O)O)CCC2(CO)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1"
] |
15 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0699,
0.5195195195
],
[
85.0648,
0.2492492492
],
[
95.0855,
0.038038038
],
[
97.0648,
0.7577577578
],
[
107.0855,
0.033033033
],
[
119.0855,
0.033033033
],
[
123.0441,
0.041041041
],
[
125.0961,
0.0900900901
],
[
... | 319.1535 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"COc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C(O)C=C(C)C)c1",
"CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CC(O)C3(C)C2(O)C1)C1(C)CCC(=O)C(C)(C)C1CC4",
"CC(=CCCC1(C)C=Cc2c(O)cc(C)c(C=O)c2O1)CCC(O)C(C)(C)O",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C"
] |
16 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
187.0757,
0.6156156156
],
[
231.0654,
0.9059059059
],
[
283.1325,
1
],
[
301.1433,
0.9279279279
]
] | 319.154 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"CC(C)C(C=O)c1c(OC(O)C(C)(C)O)ccc2ccc(=O)oc12"
] |
17 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.4634634635
],
[
97.0648,
0.2882882883
],
[
185.0599,
0.4964964965
],
[
187.0753,
1
],
[
189.055,
0.3833833834
],
[
203.0704,
0.6916916917
],
[
205.0853,
0.3163163163
],
[
231.0653,
0.5655655656
],
[
283.... | 319.154 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)cc2oc1=O",
"CCCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)c(C)c2oc1=O"
] |
18 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.5485485485
],
[
157.065,
0.5615615616
],
[
161.06,
0.2692692693
],
[
175.0751,
0.4604604605
],
[
185.0599,
1
],
[
187.075,
0.5795795796
],
[
189.0546,
0.5315315315
],
[
203.0702,
0.8918918919
]
] | 319.154 | [
"C=C(C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)CC(C)(O)CC",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC21C",
"CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C"
] |
19 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
283.133,
0.0530530531
],
[
301.1433,
0.1371371371
],
[
319.1541,
1
]
] | 319.154 | [
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"C=C1C(=O)OC2C(O)C(C)=CCCC(C)=CCCC3(C=O)OC3CC12",
"C=C1C(=O)OC2C(=O)C(C)=CCCC(C)(O)C=CCC3(C)OC3CC12"
] |
20 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
187.0748,
0.1631631632
],
[
231.0651,
0.3863863864
],
[
283.1329,
0.6106106106
],
[
301.1436,
0.976976977
],
[
319.1538,
1
]
] | 319.154 | [
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"C=C1C(=O)OC2C(=O)C(C)=CCCC(C)(O)C=CCC3(C)OC3CC12",
"C=C1C(=O)OC2C=C(C)CC=CC(C)(O)CCC3OC3(C)C(=O)CC12"
] |
21 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0697,
0.3713713714
],
[
97.0648,
0.4724724725
],
[
185.06,
0.3923923924
],
[
187.0754,
0.984984985
],
[
189.0546,
0.3763763764
],
[
203.0701,
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],
[
205.0858,
0.3393393393
],
[
231.0652,
0.7057057057
],
[... | 319.154 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC(O)C=CC(C)(O)C1C(O)CC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C",
"COc1cc(C)c(OC)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C=CC(C)(C)O)c1"
] |
22 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
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],
[
157.0649,
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[
161.06,
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],
[
175.0756,
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[
185.0598,
1
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[
187.0753,
0.6676676677
],
[
189.0555,
0.3243243243
],
[
203.0702,
0.954954955
]
] | 319.154 | [
"C=C(C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)CC(C)(O)CC",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC21C",
"CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C"
] |
23 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.4184184184
],
[
185.06,
0.6126126126
],
[
187.076,
1
],
[
189.0545,
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[
203.0703,
0.972972973
],
[
205.0864,
0.3133133133
],
[
231.0649,
0.5245245245
]
] | 319.154 | [
"CCOC(=O)C(CC)Oc1ccc2c(C)c(CC)c(=O)oc2c1",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)cc2oc1=O",
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"CCCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)c(C)c2oc1=O"
] |
24 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
231.065,
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],
[
283.1331,
0.1771771772
],
[
301.144,
0.4374374374
],
[
319.154,
1
]
] | 319.154 | [
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"C=C1C(=O)OC2C(=O)C(C)=CCCC(C)(O)C=CCC3(C)OC3CC12",
"C=C1C(=O)OC2C=C(C)CC=CC(C)(O)CCC3OC3(C)C(=O)CC12"
] |
25 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.54934015
],
[
157.065,
0.56164418
],
[
161.06,
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],
[
175.0751,
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],
[
185.0599,
1
],
[
187.075,
0.58047232
],
[
189.0546,
0.53249653
],
[
203.0702,
0.89286069
]
] | 319.154 | [
"C=C(C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)CC(C)(O)CC",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC21C",
"CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C"
] |
26 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.47271821
],
[
157.0649,
0.34055906
],
[
161.06,
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],
[
175.0756,
0.3907642
],
[
185.0598,
1
],
[
187.0753,
0.66856683
],
[
189.0555,
0.32467184
],
[
203.0702,
0.95540587
]
] | 319.154 | [
"C=C(C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)CC(C)(O)CC",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC21C",
"CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C"
] |
27 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.41908151
],
[
185.06,
0.6129434
],
[
187.076,
1
],
[
189.0545,
0.30614923
],
[
203.0703,
0.97306794
],
[
205.0864,
0.31364395
],
[
231.0649,
0.52503058
]
] | 319.154 | [
"CCOC(=O)C(CC)Oc1ccc2c(C)c(CC)c(=O)oc2c1",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)cc2oc1=O",
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"CCCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)c(C)c2oc1=O"
] |
28 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0698,
0.46394441
],
[
97.0648,
0.28908572
],
[
185.0599,
0.4972321
],
[
187.0753,
1
],
[
189.055,
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],
[
203.0704,
0.69223821
],
[
205.0853,
0.3168813
],
[
231.0653,
0.56644426
],
[
283.1333,
0.4021... | 319.154 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)cc2oc1=O",
"CCCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C",
"CCOC(=O)CCc1c(C)c2ccc(OC(C)C)c(C)c2oc1=O"
] |
29 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0697,
0.37146609
],
[
97.0648,
0.47342809
],
[
185.06,
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],
[
187.0754,
0.98513054
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[
189.0546,
0.37678305
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[
203.0701,
0.61648386
],
[
205.0858,
0.33986045
],
[
231.0652,
0.70646017
],
[
283.133,
... | 319.154 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
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"COc1cc(C)c(OC)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C=CC(C)(C)O)c1"
] |
30 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
187.0757,
0.61563856
],
[
231.0654,
0.9062014
],
[
283.1325,
1
],
[
301.1433,
0.92876436
]
] | 319.154 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"CC(C)C(C=O)c1c(OC(O)C(C)(C)O)ccc2ccc(=O)oc12"
] |
31 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
187.0748,
0.16387058
],
[
231.0651,
0.38680965
],
[
283.1329,
0.61107575
],
[
301.1436,
0.97719255
],
[
319.1538,
1
]
] | 319.154 | [
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"C=C1C(=O)OC2C(=O)C(C)=CCCC(C)(O)C=CCC3(C)OC3CC12",
"C=C1C(=O)OC2C=C(C)CC=CC(C)(O)CCC3OC3(C)C(=O)CC12"
] |
32 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
231.065,
0.05540287
],
[
283.1331,
0.17768375
],
[
301.144,
0.43770906
],
[
319.154,
1
]
] | 319.154 | [
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"C=C1C(=O)OC2C(=O)C(C)=CCCC(C)(O)C=CCC3(C)OC3CC12",
"C=C1C(=O)OC2C=C(C)CC=CC(C)(O)CCC3OC3(C)C(=O)CC12"
] |
33 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
283.133,
0.05359039
],
[
301.1433,
0.13734736
],
[
319.1541,
1
]
] | 319.154 | [
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1",
"C=C1CC(=O)C(O)CC(=O)CC(C(=C)C)CCC2=CC(C1)OC2=O",
"C=C1C(=O)OC2C(O)C(C)=CCCC(C)=CCCC3(C=O)OC3CC12",
"C=C1C(=O)OC2C(=O)C(C)=CCCC(C)(O)C=CCC3(C)OC3CC12"
] |
34 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
77.977242,
0.00037261
],
[
78.066887,
0.00043937
],
[
79.629524,
0.00045336
],
[
80.878296,
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],
[
83.81282,
0.00045469
],
[
84.176117,
0.00037943
],
[
87.115059,
0.00056082
],
[
87.139191,
0.00045451
],
[
... | 319.154 | [
"CC1CC2C(C(=O)O)CC34CC35CCC3C(C)(C)C(O)C(O)CC3(C)C5CC=C4C2CC1(C)O",
"CC1CCC(O)C(C)(C)OC2CC3(C(=O)O)C4CCC5C(C)(C)C(=O)CCC56CC46CCC3(C)C12",
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1=CC2(O)OC(=O)C(C)=C2CC2C(C)(O)C=CC(=O)C2(C)CCC1",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1"
] |
35 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
55.0185,
0.11517624
],
[
67.0542,
0.07712986
],
[
68.9971,
0.04194374
],
[
69.0699,
0.83950311
],
[
71.0491,
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],
[
79.0542,
0.06362187
],
[
81.0699,
0.05632679
],
[
83.0491,
0.0414323
],
[
85.0648,
0.... | 319.1535 | [
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C",
"COC(=O)C1=CC(OC(=O)CC(C)C)C2C(C)(C)CCCC2(C)C1CCc1ccoc1",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC21C",
"CC(C)(O)C1OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C... |
36 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0699,
0.56160317
],
[
81.0699,
0.03325845
],
[
85.0648,
0.19034525
],
[
95.0855,
0.03720253
],
[
97.0648,
0.53663658
],
[
107.0855,
0.04195118
],
[
119.0855,
0.03456379
],
[
123.0441,
0.04778627
],
[
125.0961,
... | 319.1535 | [
"CCCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1CC",
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"COc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C(O)C=C(C)C)c1",
"CC1(C)C=CC(O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)C(=O)CC23C)O1",
"CC1(C(=O)O)CCC2(CO)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1"
] |
37 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0699,
0.52033589
],
[
85.0648,
0.25099395
],
[
95.0855,
0.03957025
],
[
97.0648,
0.75867485
],
[
107.0855,
0.03402657
],
[
119.0855,
0.03448613
],
[
123.0441,
0.04264165
],
[
125.0961,
0.09199628
],
[
157.0648,
... | 319.1535 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"COc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C(O)C=C(C)C)c1",
"CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CC(O)C3(C)C2(O)C1)C1(C)CCC(=O)C(C)(C)C1CC4",
"CC(=CCCC1(C)C=Cc2c(O)cc(C)c(C=O)c2O1)CCC(O)C(C)(C)O",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C"
] |
38 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
69.0699,
0.10038349
],
[
85.0648,
0.18009902
],
[
97.0648,
0.33852578
],
[
125.0961,
0.04855521
],
[
165.0182,
0.0571312
],
[
185.0597,
0.04049594
],
[
187.0754,
0.26039191
],
[
189.0546,
0.05493266
],
[
203.0703,
... | 319.1535 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CC(=CCCC1(C)C=Cc2c(O)cc(C)c(C=O)c2O1)CCC(O)C(C)(C)O",
"C=C1C2CCC3C(C2)(C(=O)OCC32C(=O)C=CC(C)(C)C2CO)C1O",
"CC(=CCc1cc2ccc(=O)oc2cc1O)CCC(O)C(C)(C)O",
"CC(O)C=CC(C)(O)C1C(O)CC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C"
] |
39 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
85.0648,
0.12326666
],
[
97.0648,
0.13613872
],
[
165.0182,
0.03528496
],
[
187.0754,
0.09697739
],
[
217.0859,
0.06236715
],
[
231.0652,
0.11653091
],
[
249.0757,
0.04539699
],
[
255.138,
0.04473688
],
[
257.1536,... | 319.1535 | [
"CC1CC2C(C(=O)O)CC34CC35CCC3C(C)(C)C(O)C(O)CC3(C)C5CC=C4C2CC1(C)O",
"CC(O)C=CC(C)(O)C1C(O)CC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C",
"CC1CCC(O)C(C)(C)OC2CC3(C(=O)O)C4CCC5C(C)(C)C(=O)CCC56CC46CCC3(C)C12",
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1"
] |
40 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
77.977242,
0.0003726084
],
[
78.066887,
0.0004393664
],
[
79.629524,
0.0004533563
],
[
80.878296,
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],
[
83.81282,
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],
[
84.176117,
0.0003794347
],
[
87.115059,
0.0005608233
],
[
87.139191,
0.00045450... | 319.154 | [
"CC1CC2C(C(=O)O)CC34CC35CCC3C(C)(C)C(O)C(O)CC3(C)C5CC=C4C2CC1(C)O",
"CC1CCC(O)C(C)(C)OC2CC3(C(=O)O)C4CCC5C(C)(C)C(=O)CCC56CC46CCC3(C)C12",
"CC1CCC2(C)C(CC(O)C3OC32C)C12CC(c1ccoc1)OC2=O",
"CC1=CC2(O)OC(=O)C(C)=C2CC2C(C)(O)C=CC(=O)C2(C)CCC1",
"CC1CCCC(O)C=CC2C(O)CC(O)CC2C=CC=CCC=CC=CC(=O)O1"
] |
41 | CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 | [
[
55.021,
0.0814685684
],
[
69.069,
0.3779437432
],
[
85.065002,
0.1217295334
],
[
95.069,
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],
[
97.065002,
0.3986334795
],
[
125.096001,
0.1049478513
],
[
185.059006,
0.3311966668
],
[
187.074005,
0.8397402012
... | 319.155 | [
"CC(O)CCCC(=O)CCCC=Cc1cc2cc(O)c1c(=O)o2",
"CC(=CCc1cc2ccc(=O)oc2cc1O)CCC(O)C(C)(C)O",
"COc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)C(O)C=C(C)C)c1",
"COC(=O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C",
"CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CC(=O)C21C"
] |
42 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
109.0634,
0.043043043
],
[
192.0642,
1
]
] | 422.1817 | [
"COc1ccc(-c2noc(C3Cc4nc[nH]c4CN3Cc3ccc(CO)o3)n2)cc1",
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"O=C(NCc1noc(C2CCC(=O)N2CCc2ccccc2)n1)c1cccnc1",
"O=C(NCc1noc(C2CCC(=O)N2CCc2ccccc2)n1)c1ccncc1",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21"
] |
43 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
192.0642,
0.1241241241
],
[
353.1118,
0.1351351351
],
[
422.1823,
1
]
] | 422.1817 | [
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21",
"CCCCCOc1ccc(C(C)=NN=Cc2nccn2Cc2ccccc2)cc1[N+](=O)[O-]",
"O=C(CC1OC(Cn2cc(CSc3ccccc3)nn2)C(O)C1O)N1CCN(c2ccc(F)cc2)CC1",
"CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O"... |
44 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
82.0525,
0.049049049
],
[
107.0478,
0.0790790791
],
[
108.0556,
0.0740740741
],
[
109.0634,
0.6046046046
],
[
137.0584,
0.0690690691
],
[
163.0614,
0.033033033
],
[
164.0693,
0.0790790791
],
[
192.0642,
1
]
] | 422.1817 | [
"CN=C(N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CCC1CC(CNC)(CC1CCOCNCC(C)O)O2",
"CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCC(O)N3C(=O)CN2C1=O",
"COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1",
"CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O"... |
45 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
192.0642,
1
],
[
353.1118,
0.2432432432
],
[
422.1823,
0.4104104104
]
] | 422.1817 | [
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1",
"COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)N2CCN(C)CC2)c1OC",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21",
"CCCCCOc1ccc(C(C)=NN=Cc2nccn2Cc2ccccc2)cc1[N+](=O)[O-]"
] |
46 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
82.0525,
0.05065824
],
[
107.0478,
0.08022533
],
[
108.0556,
0.07545223
],
[
109.0634,
0.60506891
],
[
137.0584,
0.07064566
],
[
163.0614,
0.03450955
],
[
164.0693,
0.08061069
],
[
192.0642,
1
]
] | 422.1817 | [
"CN=C(N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CCC1CC(CNC)(CC1CCOCNCC(C)O)O2",
"CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCC(O)N3C(=O)CN2C1=O",
"COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1",
"CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O"... |
47 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
109.0634,
0.04441129
],
[
192.0642,
1
]
] | 422.1817 | [
"COc1ccc(-c2noc(C3Cc4nc[nH]c4CN3Cc3ccc(CO)o3)n2)cc1",
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"O=C(NCc1noc(C2CCC(=O)N2CCc2ccccc2)n1)c1cccnc1",
"O=C(NCc1noc(C2CCC(=O)N2CCc2ccccc2)n1)c1ccncc1",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21"
] |
48 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
192.0642,
1
]
] | 422.1817 | [
"COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)N2CCN(C)CC2)c1OC",
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21",
"O=C(CC1OC(Cn2cc(CSc3ccccc3)nn2)C(O)C1O)N1CCN(c2ccc(F)cc2)CC1"
] |
49 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
192.0642,
1
],
[
353.1118,
0.24436744
],
[
422.1823,
0.41136663
]
] | 422.1817 | [
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1",
"COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)N2CCN(C)CC2)c1OC",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21",
"CCCCCOc1ccc(C(C)=NN=Cc2nccn2Cc2ccccc2)cc1[N+](=O)[O-]"
] |
50 | C=CC(C)(C)C1(CC2NC(=O)C(=Cc3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21 | [
[
192.0642,
0.12525615
],
[
353.1118,
0.13618875
],
[
422.1823,
1
]
] | 422.1817 | [
"CN(C)c1ccc(C2C=C(c3c(O)c4ccccc4n(C)c3=O)NC(=O)NN2)cc1",
"CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21",
"CCCCCOc1ccc(C(C)=NN=Cc2nccn2Cc2ccccc2)cc1[N+](=O)[O-]",
"O=C(CC1OC(Cn2cc(CSc3ccccc3)nn2)C(O)C1O)N1CCN(c2ccc(F)cc2)CC1",
"CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O"... |
51 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
85.0284,
0.0540540541
],
[
137.0597,
0.0540540541
],
[
155.0703,
1
],
[
197.0808,
0.3233233233
]
] | 197.0803 | [
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"CCCC(OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O",
"CCCC(OC(C)=O)C1=C(Br)C(=CBr)OC1=O",
"CCCCCC(=O)OC12C=CC(=O)CC1OCC2",
"CCCC(OC(C)=O)C1=C(Br)C(=CI)OC1=O"
] |
52 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
85.0284,
0.0580580581
],
[
137.0597,
0.0530530531
],
[
155.0703,
1
],
[
197.0808,
0.3263263263
]
] | 197.0803 | [
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"CCCC(OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O",
"CCCC(OC(C)=O)C1=C(Br)C(=CBr)OC1=O",
"CCCCCC(=O)OC12C=CC(=O)CC1OCC2",
"CCCC(OC(C)=O)C1=C(Br)C(=CI)OC1=O"
] |
53 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
85.0284,
0.0870870871
],
[
137.0597,
0.0800800801
],
[
155.0703,
1
],
[
197.0808,
0.1731731732
]
] | 197.0803 | [
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"CCCC(OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O",
"CCCC(OC(C)=O)C1=C(Br)C(=CBr)OC1=O",
"CCCCCC(=O)OC12C=CC(=O)CC1OCC2",
"CCCC(OC(C)=O)C1=C(Br)C(=CI)OC1=O"
] |
54 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
81.0335,
0.0700700701
],
[
83.0128,
0.0500500501
],
[
83.0491,
0.047047047
],
[
85.0284,
0.2012012012
],
[
137.0597,
0.2032032032
],
[
155.0703,
1
],
[
197.0808,
0.041041041
]
] | 197.0803 | [
"COc1cccc(OC)c1OC(C)=O",
"COc1cc(O)cc(OC)c1C(C)=O",
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"COc1cc(O)c(C(C)=O)c(OC)c1C",
"O=C1CCC2=C1C1C(O)CCOC1OC2"
] |
55 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
81.0335,
0.07131255
],
[
83.0128,
0.05123757
],
[
83.0491,
0.04855988
],
[
85.0284,
0.20260872
],
[
137.0597,
0.20473742
],
[
155.0703,
1
],
[
197.0808,
0.04253098
]
] | 197.0803 | [
"COc1cccc(OC)c1OC(C)=O",
"COc1cc(O)cc(OC)c1C(C)=O",
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"COc1cc(O)c(C(C)=O)c(OC)c1C",
"O=C1CCC2=C1C1C(O)CCOC1OC2"
] |
56 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
85.0284,
0.08847394
],
[
137.0597,
0.08145509
],
[
155.0703,
1
],
[
197.0808,
0.17416419
]
] | 197.0803 | [
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"CCCC(OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O",
"CCCC(OC(C)=O)C1=C(Br)C(=CBr)OC1=O",
"CCCCCC(=O)OC12C=CC(=O)CC1OCC2",
"CCCC(OC(C)=O)C1=C(Br)C(=CI)OC1=O"
] |
57 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
85.0284,
0.05939655
],
[
137.0597,
0.05415672
],
[
155.0703,
1
],
[
197.0808,
0.32706875
]
] | 197.0803 | [
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"CCCC(OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O",
"CCCC(OC(C)=O)C1=C(Br)C(=CBr)OC1=O",
"CCCCCC(=O)OC12C=CC(=O)CC1OCC2",
"CCCC(OC(C)=O)C1=C(Br)C(=CI)OC1=O"
] |
58 | CC1CC2OC2C=CC(=O)CC(=O)O1 | [
[
85.0284,
0.05572535
],
[
137.0597,
0.05505717
],
[
155.0703,
1
],
[
197.0808,
0.324999
]
] | 197.0803 | [
"COc1cc(COC(=O)CCCCCC(C)C)ccc1O",
"CCCC(OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O",
"CCCC(OC(C)=O)C1=C(Br)C(=CBr)OC1=O",
"CCCCCC(=O)OC12C=CC(=O)CC1OCC2",
"CCCC(OC(C)=O)C1=C(Br)C(=CI)OC1=O"
] |
59 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
245.0444,
0.4924924925
],
[
253.0495,
0.0560560561
],
[
271.0601,
0.3243243243
],
[
285.0757,
0.5345345345
],
[
287.055,
0.6616616617
],
[
289.0707,
0.0860860861
],
[
299.055,
0.1781781782
],
[
302.0785,
0.7077077077
],
... | 377.0861 | [
"COC(=O)c1cc(O)cc2oc3cc(C(CO)C(O)CO)cc(O)c3c(=O)c12",
"COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC",
"O=c1c(CO)c(-c2ccc(O)c(CO)c2)oc2c(CO)c(O)cc(O)c12"
] |
60 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
167.0339,
0.049049049
],
[
169.0648,
0.038038038
],
[
183.0441,
0.046046046
],
[
185.0597,
0.035035035
],
[
189.0546,
0.0500500501
],
[
197.0597,
0.0800800801
],
[
199.039,
0.037037037
],
[
201.0546,
0.036036036
],
[
... | 377.0861 | [
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"CC1OC(OC2=Cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3C(O)C2)C(O)C(O)C1C",
"O=c1c2ccccc2oc2cc(O)c(C3COCC(CO)C(O)C(O)C3O)c(O)c12",
"COc1cc(OC2OC(CO)C(O)C2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)CO"
] |
61 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
225.0546,
0.04004004
],
[
239.0339,
0.037037037
],
[
243.0652,
0.1061061061
],
[
245.0444,
0.3633633634
],
[
253.0495,
0.2152152152
],
[
255.0652,
0.033033033
],
[
256.0366,
0.039039039
],
[
257.0444,
0.041041041
],
[
... | 377.0861 | [
"COC(=O)COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"COc1cc(OC2OC(CO)C(O)C2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"O=c1c2ccccc2oc2cc(O)c(C3COCC(CO)C(O)C(O)C3O)c(O)c12",
"COc1cc(OC2OC(CO)C(O)C2O)cc2c1OC(=O)c1c(O)cc(C)cc1C2"
] |
62 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
245.0444,
0.048048048
],
[
285.0757,
0.0520520521
],
[
287.055,
0.0910910911
],
[
302.0785,
0.0860860861
],
[
303.0863,
0.2572572573
],
[
313.0707,
0.0770770771
],
[
317.0656,
0.049049049
],
[
331.0812,
0.037037037
],
... | 377.0861 | [
"COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2",
"COC(=O)c1cc(O)cc2oc3cc(C(CO)C(O)CO)cc(O)c3c(=O)c12",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"Cc1cc(O)c(CO)c2c1C(=O)Oc1c(O)c(C(=O)O)c(C)c(C)c1O2",
"COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC"
] |
63 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
243.0652,
0.0570570571
],
[
245.0444,
0.3693693694
],
[
253.0495,
0.1501501502
],
[
259.0601,
0.1561561562
],
[
260.0679,
0.038038038
],
[
261.0757,
0.039039039
],
[
271.0601,
0.7587587588
],
[
285.0757,
0.4584584585
],
... | 377.0861 | [
"COC(=O)COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1",
"COC(=O)c1cc(O)cc2oc3cc(C(CO)C(O)CO)cc(O)c3c(=O)c12",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC",
"O=c1c(CO)c(-c2ccc(O)c(CO)c2)oc2c(CO)c(O)cc(O)c12"
] |
64 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
167.0339,
0.05083091
],
[
169.0648,
0.03995761
],
[
183.0441,
0.04739318
],
[
185.0597,
0.03690792
],
[
189.0546,
0.05102335
],
[
197.0597,
0.08187169
],
[
199.039,
0.03825684
],
[
201.0546,
0.03729998
],
[
211.039... | 377.0861 | [
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"CC1OC(OC2=Cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3C(O)C2)C(O)C(O)C1C",
"O=c1c2ccccc2oc2cc(O)c(C3COCC(CO)C(O)C(O)C3O)c(O)c12",
"COc1cc(OC2OC(CO)C(O)C2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)CO"
] |
65 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
225.0546,
0.04191361
],
[
239.0339,
0.03827732
],
[
243.0652,
0.10705187
],
[
245.0444,
0.36423127
],
[
253.0495,
0.2165477
],
[
255.0652,
0.0342656
],
[
256.0366,
0.04002392
],
[
257.0444,
0.04288179
],
[
257.0808... | 377.0861 | [
"COC(=O)COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"COc1cc(OC2OC(CO)C(O)C2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"O=c1c2ccccc2oc2cc(O)c(C3COCC(CO)C(O)C(O)C3O)c(O)c12",
"COc1cc(OC2OC(CO)C(O)C2O)cc2c1OC(=O)c1c(O)cc(C)cc1C2"
] |
66 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
243.0652,
0.05869509
],
[
245.0444,
0.37018029
],
[
253.0495,
0.15196902
],
[
259.0601,
0.1573023
],
[
260.0679,
0.03993028
],
[
261.0757,
0.04088809
],
[
271.0601,
0.7591808
],
[
285.0757,
0.45978319
],
[
287.055,... | 377.0861 | [
"COC(=O)COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1",
"COC(=O)c1cc(O)cc2oc3cc(C(CO)C(O)CO)cc(O)c3c(=O)c12",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC",
"O=c1c(CO)c(-c2ccc(O)c(CO)c2)oc2c(CO)c(O)cc(O)c12"
] |
67 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
245.0444,
0.49349082
],
[
253.0495,
0.05775863
],
[
271.0601,
0.32571132
],
[
285.0757,
0.53525927
],
[
287.055,
0.66233946
],
[
289.0707,
0.08751641
],
[
299.055,
0.17982771
],
[
302.0785,
0.70879545
],
[
303.0863... | 377.0861 | [
"COC(=O)c1cc(O)cc2oc3cc(C(CO)C(O)CO)cc(O)c3c(=O)c12",
"COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC",
"O=c1c(CO)c(-c2ccc(O)c(CO)c2)oc2c(CO)c(O)cc(O)c12"
] |
68 | COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1 | [
[
245.0444,
0.04979365
],
[
285.0757,
0.05364027
],
[
287.055,
0.09253443
],
[
302.0785,
0.08710733
],
[
303.0863,
0.2581732
],
[
313.0707,
0.07856264
],
[
317.0656,
0.05072122
],
[
331.0812,
0.03873009
],
[
341.0656... | 377.0861 | [
"COC(=O)c1cc(O)cc2oc3cc(C(CO)C(O)CO)cc(O)c3c(=O)c12",
"COc1ccc2oc3cc(C4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2c1",
"Cc1cc(O)c(CO)c2c1C(=O)Oc1c(O)c(C(=O)O)c(C)c(C)c1O2",
"COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC",
"COc1c(O)c(C(=O)O)c2c(c1OC)-c1c(cc3c(c1OC)OCO3)C(O)C(C)C(C)C2"
] |
69 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
144.0808,
0.037037037
],
[
168.0808,
0.032032032
],
[
196.1121,
0.0820820821
],
[
208.1121,
0.0540540541
],
[
239.1543,
0.8778778779
],
[
299.1754,
1
]
] | 299.1749 | [
"COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31",
"Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1",
"CCN1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21",
"CC(=O)OCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2",
"COC(=O)C1CC2c3cccc4[nH]cc(c34)CC2N(C)C1"
] |
70 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
144.0808,
0.1141141141
],
[
156.1019,
0.033033033
],
[
168.0808,
0.1381381381
],
[
182.0964,
0.045045045
],
[
183.0917,
0.0750750751
],
[
196.1121,
0.1981981982
],
[
197.1073,
0.1581581582
],
[
198.1277,
0.0530530531
],
... | 299.1749 | [
"COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31",
"Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1",
"CC(=O)OC1CC(C)C2c3cccc4[nH]cc(c34)CC2N1C",
"CC(=O)OCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2",
"O=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1"
] |
71 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
239.1543,
0.2992992993
],
[
299.1754,
1
]
] | 299.1749 | [
"CCC1CN2CCc3c([nH]c4ccccc34)CCC(C2)C1OC(C)=O",
"COC(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1",
"CCC12CCCN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C1)C2",
"CCCC(NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(=O)OC",
"CC(=O)NCC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1"
] |
72 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
72.0818,
0.0540540541
],
[
84.0817,
0.0630630631
],
[
96.0808,
0.0610610611
],
[
108.0808,
0.0810810811
],
[
114.0913,
0.041041041
],
[
129.0699,
0.0530530531
],
[
130.0651,
0.0950950951
],
[
144.0808,
0.6456456456
],
... | 299.1749 | [
"CCN1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21",
"Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1",
"COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31",
"CC(=O)OC1CC(C)C2c3cccc4[nH]cc(c34)CC2N1C",
"C=CCn1cc2c3c(cccc31)C(CC(C)C)NC(C(=O)O)C2"
] |
73 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
239.1543,
0.1831831832
],
[
299.1754,
1
]
] | 299.1749 | [
"CCC1CN2CCc3c([nH]c4ccccc34)CCC(C2)C1OC(C)=O",
"COC(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1",
"CCC12CCCN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C1)C2",
"CCCC(NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(=O)OC",
"CC(=O)NCC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1"
] |
74 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
72.0818,
0.05560964
],
[
84.0817,
0.06453013
],
[
96.0808,
0.06255567
],
[
108.0808,
0.08207105
],
[
114.0913,
0.04295135
],
[
129.0699,
0.05435499
],
[
130.0651,
0.09695822
],
[
144.0808,
0.64645882
],
[
154.0651,... | 299.1749 | [
"CCN1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21",
"Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1",
"COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31",
"CC(=O)OC1CC(C)C2c3cccc4[nH]cc(c34)CC2N1C",
"C=CCn1cc2c3c(cccc31)C(CC(C)C)NC(C(=O)O)C2"
] |
75 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
144.0808,
0.11578589
],
[
156.1019,
0.03476492
],
[
168.0808,
0.13968078
],
[
182.0964,
0.04625287
],
[
183.0917,
0.07647381
],
[
196.1121,
0.19920318
],
[
197.1073,
0.15967719
],
[
198.1277,
0.05440438
],
[
208.11... | 299.1749 | [
"COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31",
"Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1",
"CC(=O)OC1CC(C)C2c3cccc4[nH]cc(c34)CC2N1C",
"CC(=O)OCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2",
"O=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1"
] |
76 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
144.0808,
0.03831068
],
[
168.0808,
0.03327875
],
[
196.1121,
0.08313251
],
[
208.1121,
0.05549663
],
[
239.1543,
0.87850625
],
[
299.1754,
1
]
] | 299.1749 | [
"COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31",
"Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1",
"CCN1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21",
"CC(=O)OCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2",
"COC(=O)C1CC2c3cccc4[nH]cc(c34)CC2N(C)C1"
] |
77 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
239.1543,
0.30047233
],
[
299.1754,
1
]
] | 299.1749 | [
"CCC1CN2CCc3c([nH]c4ccccc34)CCC(C2)C1OC(C)=O",
"COC(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1",
"CCC12CCCN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C1)C2",
"CCCC(NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(=O)OC",
"CC(=O)NCC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1"
] |
78 | CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12 | [
[
239.1543,
0.18449349
],
[
299.1754,
1
]
] | 299.1749 | [
"CCC1CN2CCc3c([nH]c4ccccc34)CCC(C2)C1OC(C)=O",
"COC(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1",
"CCC12CCCN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C1)C2",
"CCCC(NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(=O)OC",
"CC(=O)NCC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1"
] |
79 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | [
[
218.1135,
0.034034034
],
[
336.1765,
0.1741741742
],
[
350.1922,
0.0820820821
],
[
463.2752,
0.031031031
],
[
549.3146,
0.0600600601
],
[
563.3303,
0.1281281281
],
[
676.4144,
1
]
] | 676.4138 | [
"CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCCC(=O)N1CCOCCOc2ccccc2OCCOCC1",
"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCC",
"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC",
"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCC... |
80 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | [
[
86.0964,
1
],
[
100.1121,
0.4984984985
],
[
166.0863,
0.035035035
],
[
186.1489,
0.1231231231
],
[
196.1332,
0.1101101101
],
[
200.1645,
0.041041041
],
[
210.1462,
0.0530530531
],
[
214.1411,
0.0590590591
]
] | 654.4319 | [
"CCC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)OCC(O)Cc1ccccc1)OC",
"CC(CCC(=O)NCCCN(C)C)C1CCC2C3C(O)CC4CC(O)C=CC4(C)C3CC(O)C12C",
"CC=C(C)C(=O)OC1CC2C(O)C3C(=O)CC(CO)OC3C(C3CCCC(O)C3)C2OC1(C)C(CO)CC1CCC(N)NC1",
"CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)O",
"COC... |
81 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | [
[
86.0964,
0.049049049
],
[
186.1489,
0.0550550551
],
[
196.1332,
1
],
[
210.1489,
0.6446446446
],
[
214.1411,
0.5435435435
],
[
228.1567,
0.2882882883
],
[
314.1935,
0.0590590591
],
[
427.2776,
0.048048048
],
[
441.... | 654.4319 | [
"CC1NC(CCC(O)CC2C#CCC3CC(C)(CCN3)NCC(O)(CC(=O)O)CCC(CO)C2)CCC1O",
"COC1CC(CCC(CC(OC(C)=O)C2CC(O)CCCC(CCO)C2)OC(C)=O)C(C2CCNC(N)C2)CC1O",
"COC1CC(CCC(CC(CC2CCCCC2O)OC(C)=O)OC(C)=O)C(C2CCNC(N)C2)CC1O",
"CCC(CO)CCC(CC(CCC1CC(CC2CCNC(N)C2)C(O)C(OC)C1)OC(C)=O)OC(C)=O",
"CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC... |
82 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | [
[
86.0964,
1
],
[
100.1121,
0.5825825826
],
[
168.1383,
0.04004004
],
[
186.1489,
0.4614614615
],
[
196.1332,
0.9329329329
],
[
200.1645,
0.2212212212
],
[
210.1489,
0.5285285285
],
[
214.1411,
0.6406406406
],
[
228.... | 654.4319 | [
"CCC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)OCC(O)Cc1ccccc1)OC",
"C=CC1(C)CC(=O)C23OC(N(C)C)OC4CCC(C)(C)C(C(OC(=O)NCCCN(C)C)C(O)C2(C)O1)C43C",
"CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)O",
"CC=C(C)C(=O)OC1CC2C(O)C3C(=O)CC(CO)OC3C(C3CCCC(O)C3)C2OC1(C)C(CO)CC1CCC... |
83 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | [
[
86.0964,
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[
100.1121,
0.2742742743
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[
168.1383,
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],
[
186.1489,
0.2952952953
],
[
196.1332,
1
],
[
200.1645,
0.1621621622
],
[
210.1462,
0.5755755756
],
[
214.1411,
0.6126126126
],
[
228... | 654.4319 | [
"CCC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)OCC(O)Cc1ccccc1)OC",
"C=CC1(C)CC(=O)C23OC(N(C)C)OC4CCC(C)(C)C(C(OC(=O)NCCCN(C)C)C(O)C2(C)O1)C43C",
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End of preview. Expand in Data Studio
YAML Metadata Warning:empty or missing yaml metadata in repo card
Check out the documentation for more information.
SiTGen Dataset
This repository contains the data resources and pretrained model checkpoint required to use and evaluate the SiTGen framework for molecular structure generation from tandem mass spectra.
Repository Contents
1. Virtual Spectral Library
The complete in silico spectral library used by SiTGen was generated with CFM-ID 4.0. During evaluation, any molecule belonging to the test set must be excluded from the retrieval library to prevent data leakage.
2. MassSpecGym Retrieval Data
This repository provides SiTGen training, validation, and test files derived from the official MassSpecGym split assignment. The membership of the original MassSpecGym training, validation, and test sets was preserved, with no samples reassigned across splits. For each split, the SiTGen retrieval and reranking module was applied to the corresponding MassSpecGym queries to construct reference-augmented samples. The resulting files therefore contain derived retrieval and reranking outputs, rather than unmodified copies of the original MassSpecGym files, and are used as the training, validation, and testing inputs for the SiTGen generation module.
3. Model Checkpoint
The repository includes the pretrained SiTGen model checkpoint. The checkpoint can be used directly for inference and evaluation with the implementation and configuration provided in the source-code repository.
Source Code
The complete implementation of SiTGen is available at:
https://github.com/Bitsinb/SiTGen
Notes
Please follow the GitHub repository for environment setup, preprocessing, training, retrieval, inference, and evaluation instructions. When constructing or modifying an evaluation library, ensure that test-set molecules are removed before retrieval.
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