CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,772,021 | COc1ccc(NC(=O)O)c(CC(O)C2CCCC2)c1 |
169,109,912 | NCCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1 |
66,586,582 | O=C(O)CC1C(=O)N(c2nc(-c3cc(Cl)ccc3Cl)cs2)CCCCC1c1ccccc1 |
15,435,389 | [H]/N=C(\N)c1cccc(C2=NOC(C)C2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 |
123,694,616 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CS(=O)(=O)Cc3ccc(O)cc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C |
10,239,222 | COc1cccc2c1CN(C(=O)c1ccc(Cl)s1)CC(=O)N2CCC1CCCN(C(C)C)CC1 |
153,790,958 | O=C(Nc1ccc2[nH]ncc2c1)OC(c1cccc(C(=O)O)c1)[C@@H]1CCCCN1 |
125,697,118 | COc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@@H]3Br)c(OC)c1 |
140,959,267 | C=C(C)[C@H]1[C@@H]2COC[C@@H]2[C@H]1B1OC(C)(C)C(C)(C)O1 |
137,512,231 | CC1(C)c2ccccc2-c2ccc(P(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21 |
2,431,623 | CCCNC(=O)COC(=O)c1ccc(Cl)c(Cl)c1 |
170,664,695 | N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4C#N)cc3-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)c(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1 |
135,151,451 | COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C3CCN(C(C)=O)CC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1 |
170,101,780 | C=C(C)C(C)(C)NC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1C(=O)C(C)(C)N1C(=O)C2C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)OC21 |
158,734,466 | O=C(CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccnc1.O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccnc1.O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccnc1 |
168,780,386 | CC(C)(C)c1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2N2[CH]N(c3cccc(Oc4cc5c(cc4-c4ccccc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)c(-c5ccccc5)cn4)c3)c3ccccc32)cc1.[Pt] |
40,234,895 | COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCCC[C@@H]2C)cc1 |
44,460,018 | O=C(CNC(=O)c1ccccc1)OC(Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl |
63,198,809 | CC(=O)Cc1cc(C)ncn1 |
92,838,346 | CC(C)[C@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 |
167,235,329 | Cc1cc(F)c(F)c(N=O)c1 |
143,059,214 | CC(=O)N1CCOCC1.CCCO.CCNC=O.Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]1 |
171,092,666 | CC.CCOC=O.CCOC=O.CN1CC2(CCC(N3CCN(c4cc(F)cnc4-c4cccc5cn[nH]c45)CC3)C2)C1.CN1CC2(CCC(N3CCN(c4cc(F)cnc4-c4cccc5nn(C)cc45)CC3)C2)C1 |
122,685,422 | NC(=O)c1cccn2c(-c3nc4c(c(NCc5ccccc5)n3)CNCCC4)ncc12 |
24,945,316 | O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3c(-c4ccccc4)cccc23)CC1 |
146,428,688 | CN1C(c2ccccc2)=NC(C2CC(C3C=C(c4ccccc4)C=C(C4=CCCC=C4)C3)=CN=C2N2C3=CCCCC3c3ccc4c(sc5ccccc54)c32)=NC1c1ccccc1 |
93,222,227 | CC[C@@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1cccs1 |
110,135,797 | CN1C(=O)CO[C@@H]2CCN(Cc3ccccc3OCC(=O)O)C[C@@H]21 |
154,418,407 | Nc1ccc(Sc2cccc(OCCN3CCOCC3)c2)cc1N |
129,222,491 | Cc1cccc(Oc2ccc(N3C(=O)Nc4c(C(=O)O)sc5nccc3c45)c(C)c2)c1 |
13,295,064 | CC(=O)Nc1ccc(OCCCOc2ncc(I)cn2)cc1 |
8,445,150 | C[C@@H](NC(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1ccco1 |
20,506,161 | CN1C(=O)C(C)(C)N=C(c2ccccc2F)c2c1cc(Cl)c(N)c2Cl |
97,465,953 | COc1ccc(/C(=C/c2nn3c(-c4cc5ccccc5o4)nnc3s2)c2ccccc2)cc1 |
86,609,841 | O=CNc1cccc(CNC(=O)OCc2ccccc2)c1 |
157,496,528 | C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC1(C)CCC(=O)CC1.C=C(C)C(=O)OC1(C)CCC(=O)OC1.C=C(C)C(=O)OC1CCC(=O)C1.C=C(C)C(=O)OC1CCC(=O)CC1.C=C(C)C(=O)OC1CCC(=O)OC1.C=C(C)C(=O)OC1CCCC1=O.C=C(C)C(=O)OCC1CNC(=O)O1.C=C(C)C(=O)OCC1COC(C)(C)O1.C=C(C)C(=O)OCC1COCO1.C=C(C)C(=O)OCC1CSC(=O)O1.C=C(C)C(=O)OCC... |
125,853,430 | O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Br)c(N2CCCC2)o1 |
58,022,195 | O=C(O)c1scc2[nH]c(=O)n(-c3cc(OCc4ccc(C(F)(F)F)cc4)ccc3Cl)c(=O)c12 |
21,532,170 | CCOP(=O)(OCC)C(O)(CO)P(=O)(OCC)OCC |
155,255,140 | CC(C)(CCCO)NC(=O)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
164,115,760 | O=C(C1CCC(C2CNC2)C1)[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1 |
684,976 | Cc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)Nc2ccccc23)cc1 |
163,559,000 | Cc1cn2c(n1)CCCC2OC1[IH]C[IH]1 |
122,479,140 | CCOC(=O)COC(=O)OC(C)n1nc(C#N)c(-c2cccc(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1 |
156,936,837 | CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
144,061,919 | NC1CC2(CC2)CN1 |
141,323,364 | CC=COc1ccccc1CC(=O)Cc1ccccc1OC=CC |
3,116,450 | [H]/N=c1\n(CC(=O)c2ccccc2)c2ccccc2n1Cc1ccc(C)cc1 |
145,528,527 | CC(=O)N[C@]1(CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@]1(O)S(=O)(=O)O |
143,782,917 | CCC(=O)CCCCCCC(=O)OCC(=O)C(C)(C)CC(C)(C)c1cc2c(Nc3ccccc3)ncnc2cc1OC |
94,836,836 | Cc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3ccc(C(C)C)cc3)c2C)c(C)c1 |
130,219,832 | NCC(=O)c1cccc(C=O)c1 |
89,262,897 | COCOC(C)(C)CCCCC1CCC2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCCC12C |
89,394,664 | C=CC(=O)NCC[N+]1(C)CC[N+](C)(CCNC(=O)C=C)CC1 |
170,217,297 | CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c3ccccc3-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c21 |
91,685,495 | Nc1nnc(/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)o1 |
162,660,801 | CCn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1 |
118,722,546 | C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2 |
7,096,143 | CC[C@@H](C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1 |
131,786,722 | CC(C)CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
118,632,341 | c1ccc(-c2cc(-c3ccc4ccccc4c3)ccc2-c2ccc3c(c2)c2cc(-c4ccc(-c5ccc6ccccc6c5)cc4-c4ccccc4)ccc2n3-c2ccc(-c3cccc4ccccc34)c3ccccc23)cc1 |
69,901,087 | CCOC(=O)c1cc(S(=O)(=O)c2ccc(CCN(C[C@@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)ccc1NCCOC |
89,130,488 | CCN(CCOC)c1ccc(CC(c2ccsc2N)S(=O)Oc2ccc(N(CCCl)CCCl)cc2)cn1 |
39,380,748 | CCCCOc1ccc(C(=O)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)cc1 |
168,150,100 | CONS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
170,077,505 | CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CNC(=O)COCCOCCN)nc3)cc12 |
92,722,420 | C[C@]1(C(=O)NCc2ccc(F)cc2)CN(S(C)(=O)=O)CC(=O)N1c1cccc(F)c1 |
52,941,378 | NC(N)=N/N=C(/C=C/c1ccccc1)c1ccc(Cl)c(Cl)c1 |
22,519,149 | Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C |
44,327,437 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC |
140,400,877 | C=C(Cc1ccnc(C(=O)O)c1)c1cnc(OC)c(OC2Cc3ccccc3C2)c1 |
50,768,149 | COc1ccc(CNC(=O)Cn2c(=O)c(C)nc3cc(C)c(C)cc32)cc1 |
69,323,904 | Cn1cnc(C(=O)N2CCCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)c1 |
142,248,787 | CC.CC.CC.CCCC(C)C.CCCC(C)O/C=C/c1ccccc1C(=O)c1ccccc1 |
21,120,278 | O=C(O)C(Cc1ccc(O)cc1)NS(=O)(=O)O |
136,875,157 | Cc1ccc(NC(=O)C[C@H]2Cn3ncnc3NC2=O)cc1 |
125,717,834 | C[C@H](CNC(=O)C(=O)NCc1ccc(Cl)cc1)c1ccccc1 |
67,192,609 | CC(C)(C)OC(=O)N1CCC(Cc2ccc(N)c(Cl)c2)CC1 |
68,297,305 | COc1ccc2c(c1)NC(C)(Cl)C=N2 |
21,302,880 | CCn1c2ccccc2c2cc(C(=O)NCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)ccc21 |
153,538,327 | CC(C)(C)OC(=O)C[C@H](NC(=O)c1cc(OCCOCCOc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1)C(=O)OC(C)(C)C |
167,487,629 | COc1cc2ncnc(C(=O)c3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1 |
70,188,806 | CCN(CC)CCC1=NN=C2CC(c3cccnc3)=CC=C12 |
7,640,232 | O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCOc1cccc(Br)c1 |
2,231,419 | CS(=O)(=O)Nc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 |
68,083,443 | CCC(F)C/C=C(\C)OC1CCNCC1 |
68,487,929 | NC(=O)CNc1ncc(-c2ccccc2Cl)cc1O |
118,615,907 | C1=CC2=Nc3c(c4cc5oc6ccccc6c5c5c6cc(-c7ccc8sc9ccccc9c8c7)ccc6n3c45)NC2C=C1 |
139,606,634 | O=[N+]([O-])c1nc(F)sc1Cl |
155,619,720 | [C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3cc(Cl)ccc32)cc1 |
3,181,108 | Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)cc1 |
155,188,265 | CN1CCN(c2nc3c(o2)CC(NC(=O)c2ccc(-c4cn[nH]c4)o2)C(N2CCCCC2)=C3)CC1 |
156,281,443 | Cc1c(C)c(O)c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6ccccc65)ccc34)n2)c(C)c1O |
6,450,381 | CCCCCCCCCCNCCNCCNC(=O)/C=C/C(=O)O |
59,236,245 | C(=C/c1ccc2c(c1)c1ccccc1n2-c1ccc2ccccc2c1)\c1ccc(-c2ccc3c(c2)C2(Cc4ccccc4C2)c2cc(-c4ccc(/C=C/c5ccc6c(c5)c5ccccc5n6-c5ccc6ccccc6c5)cc4)ccc2-3)cc1 |
319,420 | COc1cc(OC)c(OC)cc1C=Cc1nc2ccccc2s1 |
121,379,440 | CC(Nc1nc(Cl)nc2c1ncn2-c1ccc(CO)cc1)C(=O)OC(C)(C)C |
87,993,035 | CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 |
22,983,882 | C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(F)ccc3[C@H]1CC2 |
2,094,177 | Cc1cc(C)c(S(=O)(=O)NCCC(=O)O)c(C)c1 |
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