CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
58,382,356 | c1ccc(-c2nc(C3CCCCC3)n3c2cnc2[nH]ccc23)cc1 |
89,595,470 | C/C(=C\c1ccccc1Cl)c1ccc(F)cc1F |
16,011,761 | COc1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)cc1 |
100,366,633 | COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1COc1ccc(C)cc1 |
44,529,758 | CCC(C)NS(=O)(=O)c1ccc2nc(Nc3ccc(C)cc3)n(C3CCCCC3C)c2c1 |
129,288,673 | CC1(C)C2Cc3c(ccc4nc(-c5ccccc5)ccc34)C1C2 |
5,874,802 | O=C(O)c1ccc(N/N=C\C2=C(Cl)c3cc(Cl)ccc3SC2)cc1 |
89,252,746 | COc1cc(NC(=O)c2cn(Cc3ccccc3)c3c(Cl)ncnc23)cc(C)c1Br |
11,877,969 | COc1cccc(CO[C@@H]2C[C@H](C)S[C@H]3C=CC(Cl)=C[C@H]32)c1 |
67,289,523 | Cc1ccc(-c2nc(OCCN3CCOCC3)nc3sc(C(N)=O)c(N)c23)o1 |
143,501,542 | CC/C=C\C=C(C)C.CF.O=C1OCCN1Cc1ccc(Oc2cnccn2)cc1 |
67,272,442 | Cc1cnc(CC(NCCCCNC(=O)c2cccc3[nH]cnc23)c2nccc3ccccc23)c(C)c1 |
129,156,441 | NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1 |
155,630,928 | CCCC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1ccccc1C(F)(F)F |
158,953,893 | CCC(=O)N1CCn2c(C3CC3(F)F)nc(-c3cccc4nc(-c5cnn(C)c5)c(C)cc34)c2C1 |
124,724,804 | [H]/N=C1\O[C@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](C)O3 |
131,796,434 | CC(C)CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
140,984,919 | CC(O)C1=CC(I)=CC(O)(Cl)N1 |
71,802,245 | COc1ccc(S(=O)(=O)NCCc2csc(-n3cccn3)n2)cc1C |
96,554,135 | CCN(Cc1ccccc1)[C@@H]1CCCC[C@@H]1NCCO |
69,252,901 | N#CCCC1CNCCN1CCC#N |
92,616,653 | COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2ccccc2)c1 |
169,297,037 | N#Cc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 |
68,083,656 | COc1ccc(OC)c(-c2cc3nccc(-c4cccc(C(=O)N[C@@H]5CCCC[C@@H]5C)c4)c3o2)c1 |
141,273,749 | CCOc1ccc(C=Cc2ccc3c(c2)C(=O)c2ccc(C=Cc4ccc(OCC)cc4)cc2C3=O)cc1 |
155,276,293 | N#CC(Cc1ccc2c(cnc3cc(F)ccc32)c1)NC(=O)[C@H]1NC2CCC1C2 |
2,042,808 | O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccc(F)cc1 |
142,727,960 | Brc1ccc2[nH]c3[nH]c4ccccc4c3c2c1 |
42,331,001 | Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)c2ccccn2)C3)n1 |
135,385,054 | C[C@@H]1CC[C@H](C)N1c1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)n1ccc(C(=O)O)n1)CC2 |
126,016,513 | COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1O[C@H](C)C(=O)O |
45,963,903 | Cc1cccc(-n2nc(-c3c(C)nc4scc(CC(=O)NCCC(C)C)n4c3=O)cc2C)c1 |
124,095,288 | C=C/C=C(\C=C/C)c1cc(C(F)(F)F)nn1C |
40,562,382 | O=C(Nc1cc(C(F)(F)F)ccc1OC[C@H]1CCCO1)c1ccccc1 |
155,687,852 | C=C/C(=C\C(=C)C)CCN(C)C.CC |
142,361,030 | CCOC(=O)CNCc1ccc(CS(=O)(=O)N[C@H](C)c2ccc(F)c(OCC3CC3)c2)cc1 |
66,773,458 | O=C(c1ccc2nn(Cc3cccc(C(F)(F)F)c3)cc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1 |
53,076,961 | COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCCC(C)C)CC2)c1 |
136,479,510 | N/C(=N\Cc1ccccc1)NN=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 |
129,000,894 | O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)c1n[nH]c2c1CCC2 |
164,077,877 | CC1=NN(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)c(F)c3)CC2)NC[IH]1 |
160,432,768 | COc1cc(/N=N/c2ccc(/N=N/c3ccccc3S(=O)(=O)O)cc2OCCCCS(=O)(=O)O)c(C)cc1/N=N/c1cc(OC)c(/N=N/c2ccc3cc([N+](=C=O)c4ccc(N)cc4)ccc3c2O)cc1C.O=S(=O)=O.O=S(=O)=O |
20,906,448 | O=C(c1cc(-c2cccs2)[nH]n1)N1CCN(c2ncccn2)CC1 |
90,137,689 | N#Cc1c(=O)[nH]c(SCc2ccccc2C(F)(F)F)c2cc(F)ccc12 |
141,233,138 | CON=CC(C)(C)NC(=S)C(C)Oc1ccc2scnc2c1 |
156,974,069 | CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC |
155,019,758 | [H]/N=C(\C)C(=O)NCc1ccc(C#N)cc1 |
159,059,703 | CC(C)Oc1c(CC(=O)c2ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(NC(N)=O)cc4)cc3)cc2)ccc(C(=O)Cc2ccc(C(=O)O)cc2)c1O |
67,922,080 | CCC#CCCC(=O)N(NC(=O)c1ccccc1OC)C(C)(C)C |
126,355,369 | C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCC |
67,744,473 | CCc1cc(Oc2ncc(Cl)cn2)cc(C(=O)O)c1[N+](=O)[O-] |
129,311,600 | NC1=CCC(C2C=CN=CC2)N=C1 |
122,557,941 | CN(Cc1ccn[nH]1)C(=O)c1cccc(-c2c(N3CCCC3)cn[nH]c2=O)c1 |
139,370,568 | O=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3ccc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1 |
140,112,632 | CC(C)(C)OCN1CCNCc2ccccc21 |
158,411,104 | CC(C)CC(CCCC(=O)Cc1ccc(Br)cc1)S(=O)(=O)O |
164,872,239 | C=C/C(=C\C)S(=O)(=O)n1cc2c(n1)CN(C(=O)C1(c3ncccc3Cl)COC1)C2 |
73,424,723 | CS(=O)(=O)Cc1ccc(Nc2ccc(Cl)cc2)c(Br)c1 |
47,093,462 | CCc1cc2c(N3CCN(Cc4cccc(O)c4)CC3)ncnc2s1 |
57,944,363 | c1csc(-c2ccc3c4ccc(-c5cccs5)cc4c4c5cc(-c6cccs6)ccc5c5ccc(-c6cccs6)cc5c4c3c2)c1 |
6,538,001 | CC(=O)/C(C)=C/C=C/c1ccccc1 |
70,069,287 | O=C(O)C(Cc1c[nH]c2ccccc12)N(C(=O)OCc1ccccc1)C(=O)c1ccccc1 |
142,311,394 | C=C(C)C(C=O)C/N=C(\C)CCC.CC(=O)c1cc2nc(C3CCC(C)(C)CC3)ccc2o1.CC(C)(C)C.CCCC.CCCC(C)(C)C |
439,559 | OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
95,074,432 | CC(=O)Oc1ccccc1[C@@H]1OC(c2ccccc2I)=NN1C(C)=O |
118,404,450 | C=C(c1nc2n(n1)CCNCC2)N1CCc2n[nH]nc2C1 |
97,831,076 | O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 |
56,588,813 | COCc1[nH]nc2c1C(c1ccc(C)cc1)NC2=O |
159,682,414 | CC(C)(C)c1c(C#N)sc2sc(C#N)c(N)c12.CCOC(=O)c1sc2sc(C(=O)OCC)c(-c3ccco3)c2c1N.N#Cc1sc2sc(C#N)c(-c3ccc(Cl)cc3)c2c1N.N#Cc1sc2sc(C#N)c(-c3ccco3)c2c1N.N#Cc1sc2sc(C#N)c(-c3cccs3)c2c1N |
163,372,047 | O=C(CN1C[C@@]2(C[C@@H]2F)c2cc(C(F)(F)F)ccc2C1=O)Nc1ncccn1 |
66,729,369 | Cc1cc(NC(=O)Nc2cc(Oc3ccnc(-c4cnn(C)c4)c3)ccc2F)cc(N2CCN(C)CC2)c1 |
72,944,433 | O=C(Cn1cc(-c2cnc(-c3cccc(-c4ccncc4)c3)nc2)cn1)N1CCCC1 |
117,875,574 | COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)cc1)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1F |
125,948,246 | C#CCOc1ccc(C=NNC(=O)COc2ccccc2[C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1 |
89,065,744 | Cc1cncc(-c2ncco2)c1 |
146,944,500 | CC(C)(CCCCc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cn3)cc2)cc1)CC(C)(C)C(=O)OC(C)(C)C |
118,088,478 | CCCCOC(=O)C(C(=O)OCCCC)(C(C)C)C1CCCC1 |
88,714,848 | CCCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
20,775,809 | O=C(O)CCNC(=O)c1ccc(CN(CCc2cccc(Cl)c2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
166,501,683 | c1ccc2cc3c(cc2c1)oc1cccc(-c2ccc4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c2)c13 |
164,063,102 | CC(C)(c1ccc([C@H](O)CCC(O)CNN)cc1)c1ccc(OCC(O)CCl)c(F)c1 |
89,252,225 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc3CCc3ccc(cc3)CC4)cc2)[nH]1)C(C)C |
87,996,222 | CCN/N=C1\CCCCC1Cc1ccc(Br)cc1 |
162,693,830 | CCOC(=O)C1=CC[C@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 |
118,678,269 | NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(SC(F)(F)F)cc1)N2 |
28,809,482 | CCn1cc(-c2nc(-c3cccc(CO)c3)no2)cn1 |
90,332,181 | Cc1ccc(/C=C(/CCSc2ccc(CO)cc2)c2cc(F)cc(F)c2)cc1C |
169,240,984 | COc1cc(C(=O)NC[C@](C=O)(c2cc3c(c(-c4ccc(C(F)(F)F)s4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12 |
72,025,810 | NC(=O)CSCC(=O)NCC1(c2cccs2)CCCC1 |
159,552,380 | C.C.C.C.Cc1cc(C=O)cc(O)c1O.Cc1cc(C=O)cc(O)c1O.Cc1cc(C=O)cc(O)c1O.Cc1cc(C=O)cc([N+](=O)[O-])c1.Cc1cc(C=O)cc([N+](=O)[O-])c1.Cc1cc(C=O)cc([N+](=O)[O-])c1O.Cc1cc(C=O)cc([N+](=O)[O-])c1O.Cc1cc(O)c(O)cc1C=O.Cc1cc([N+](=O)[O-])cc(C=O)c1O.Cc1cccc(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(C=O)cc1.O=Cc1ccc(O)c(O)c1.O=Cc1ccc(O)c([N+](=O)[O-]... |
284,072 | O=C(O)c1cc(C(F)(F)F)nc2c1ccc1ccccc12 |
132,040,520 | C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(F)c(/C=N/N=c4\sc5ccccc5n4C)c3)c(F)c2F)cc1 |
38,148,559 | Cc1ccccc1CCNC(=O)N(C)Cc1c(F)cccc1Cl |
130,329,127 | CC1=C(O)CC=CC(N/C=C/c2cnccc2/C=C/N)=C1 |
143,533,387 | CC.CCC.CCCN(CCC)c1cc(N)nc(OCCN2CCOCC2)c1 |
16,815,079 | O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NC1CCCC1 |
10,229,327 | CCC(=O)c1cc(NC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(c1ccccc1)c1ccccc1 |
46,265,138 | COc1ccc(CN(C)c2ccc(-c3nc(C(C)C)no3)cc2[N+](=O)[O-])cc1 |
88,628,509 | COc1ncccc1C(OC(C)=O)C(=O)S |
46,017,715 | CC(C)CN(Cc1cccc(F)c1)Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1 |
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