CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
101,488,771 | CC(=O)Nn1nnc(C)n1 |
25,928,046 | C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2OC)cc1 |
22,736,860 | O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccccc3)ccc2c1 |
20,222,671 | CCCCOc1ccc(NNC=O)cc1 |
88,341,285 | Cc1cc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3Cl)cc2)c(C)c(Cl)c1[S+]([O-])c1ccc(Cl)cc1 |
59,213,901 | CCc1csc(C#Cc2ccc3c(c2)OCO3)n1 |
18,709,032 | CN(C)CCCn1nnnc1Sc1nc(CC(=O)O)cs1 |
125,823,709 | O=C1S/C(=C\c2cc(I)c(OCc3ccc4c(c3)OCO4)c(I)c2)C(=O)N1c1ccccc1 |
135,517,487 | COc1ccc(Cn2cc(Cc3ccc(OC)c(OC)c3)nc2/N=C2/NC(=O)N(C)C2=O)cc1 |
58,138,281 | CN(C)/C=N/c1nc(=O)n(C(=O)c2c(Cl)cccc2Cl)cc1F |
135,868,502 | CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccccc3F)c(=O)[nH]2)c1 |
54,456,650 | O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O |
100,130,815 | CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O |
59,195,682 | Cc1ccc2c(-c3ccc4cc(-c5ccccc5)ccc4c3)c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2c1 |
142,873,656 | CCCCC(C)Cn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21 |
42,292,180 | CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2cccnc2)C1 |
129,468,527 | Cc1ccc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)s1 |
23,695,307 | Cc1cc(S(=O)(=O)O)c2sc(-c3ccc(N)cc3)nc2c1 |
156,712,311 | COc1cc(SN(C)CCN(C)C)ccc1NCC#Cc1cc2c(NC3CC[S+]([O-])CC3)cccc2n1CC(F)(F)F |
58,964,383 | CC(C)C1(C(C)C)CN(C)C1=O |
140,058,327 | CCC(C#N)(CC)NC(=O)c1cn(C)[nH]c1=O |
129,049,070 | C=CC1=C(/C=C\C)c2ccc(N(c3ccccc3)c3ccc4c(c3)c3c5ccccc5c5c6ccccc6sc5c3n4-c3ccccc3)cc2C1(C)C |
18,655,509 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N1CCN(C)CC1)C(C)C |
135,313,632 | CCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(O)cc1CC2(C)C(C)C |
136,012,203 | CSc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 |
135,408,450 | COc1ccc(C2CC(=O)C(/C=N/CCO)=C(O)C2)cc1OC |
69,430,352 | O=C(NC(=O)N1CCCC1)N1CCCC1 |
18,782,918 | O=C(/C=C/c1ncc[nH]1)c1ccc(Oc2ccccc2)cc1 |
169,660,058 | C=NN(/C=C(\C(=C)C)C(F)F)C(C)C |
129,509,645 | CSCC(=O)N1CC2(C[C@H](OCc3ccccn3)CS2)C1 |
1,324,356 | CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 |
139,459,957 | Cc1cccc(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)n1 |
50,983,686 | CN1CCn2nc(C(=O)NCCc3n[nH]c4c3CCCC4)cc2C1 |
134,608,441 | Cc1cc2c(s1)CN(C1CCCC(=O)NC1=O)C2=O |
88,887,193 | CC(C)(CCn1cc(F)c(-c2ccc3c(c2)CCCO3)cc1=O)C(=O)NO |
51,002,879 | Cc1csc(Nc2cc3ccccc3cn2)n1 |
159,896,689 | CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)/C(=C(\O)C(F)(F)F)C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]nc(C(F)(F)F)c5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C |
142,556,691 | [H]/N=C/c1ccc(C2CC23CC3)cc1Nc1cc(N2CCCC2)nc(C)n1 |
52,358,199 | CCOC(=O)[C@@H](C)NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O |
117,674,956 | C=C/C(=C/Nc1ccccc1)c1ccc(C(=O)O)cc1 |
163,719,351 | CNc1cc(=O)oc2c(OC)c(OC)ccc12 |
159,328,898 | C.C.CCCCNC(=O)c1cccc(OCC(OCCOCC(=O)ON2C(=O)CCC2=O)SSC(C)(C)C)c1.CSS[C@@H](C)OC1C[C@H](n2cc(C#CCN)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CSS[C@@H](C)OC1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(=O)c4ccc(C(=O)O)c(C5=c6cc7c(cc6Oc6cc8c(cc65)C(CS(=O)(=O)O)=CC(C)(C)N8)=NC(C)(C)C=C7CS(=O)(=O)O)c4)c3)SSC(C)(... |
59,587,753 | c1cc(-c2ncn[nH]2)c2nc(NCC3CC3)c3cccn3c2c1 |
41,122,880 | C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@]23C(=O)N(C)c2ccccc23)cc1 |
57,958,135 | O=c1n(-c2ccccc2)c2ccccc2n1-c1ccc(-n2c(=O)n(-c3ccc(-c4ccc(-n5c(=O)n(-c6ccc(-n7c(=O)n(-c8ccccc8)c8ccccc87)cc6)c6ccccc65)cc4)cc3)c3ccccc32)cc1 |
147,853,296 | c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5cc(-c6ccc(-c7nc8ccccc8s7)cc6)ccc5c34)n2)cc1 |
143,246,222 | C=C/C(=C\C(=C/C)NC(C)=O)Cn1ccnc1C |
40,854,291 | CCNC(=O)[C@@H](C)NC(=O)c1ccc(C(F)(F)F)cc1 |
169,427,243 | CC1=C(CC(=O)NCc2ccco2)c2cc(F)ccc2/C1=C\c1cc(O)c2c(c1)OCO2.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccc[nH]3)c3cc(F)ccc32)cc(OC)c1O.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1ccc(OC)c(O)c1 |
89,458,781 | C[C@]12C=CC(=O)C=C1CCC1C2=CC[C@@]2(C)C1CC[C@]2(O)C(=O)COCCCC(N)=O |
4,677,667 | CC(C)NCC(O)c1ccc(C2CCCC2)cc1 |
57,740,360 | COC(=O)Oc1ccc(C(=O)OCC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)cc1 |
132,270,833 | COc1nc(-n2ccn(Cc3cccnc3)c2=O)ccc1-c1cn[nH]c1 |
168,879,942 | [H]N=[S@@](=O)(CC[C@H](N)C(=O)O)CC[C@H](O)C(F)(F)F |
69,223,325 | CC[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])C(=O)O |
69,539,118 | COc1ccc2c(c1)CCC2c1ccc(Cl)cc1 |
164,125,671 | CCC(C)(CC)Oc1c(N)c(N)c(C(C)(CC)CC)c(N)c1N |
88,402,003 | NC(=O)N(O)CC#CCc1sc(Cc2ccc(F)cc2)cc1Cl |
97,427,295 | COc1ccc(CC(=O)N2CC[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 |
146,406,655 | C/N=C/[C@@H](F)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1 |
126,486,479 | CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4cc5c(F)cccc5s4)n3)cc12 |
139,355,153 | c1ccc(-c2ccc(N(c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c3cccc4oc5ccccc5c34)cc2)cc1 |
21,062,749 | CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(SC)nc2s1 |
89,279,151 | CC(=O)Oc1ccc(I)cc1C(=O)Nc1ccc(C)cc1 |
159,119,949 | Cc1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3)cc2)cc1.Cc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2)cc1 |
143,712,916 | C=C.CCc1cccnc1NC |
164,718,126 | COC1CN(c2c(F)c(Cl)c(-c3ccn4nc(NC(=O)[C@@H]5C[C@@H]5F)cc4c3)c3cn[nH]c23)C1 |
20,334,657 | Cc1ccc2c(c1)OC(C)(C)C(O)C2C |
59,653,612 | c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)ccc2-c2ccc(-n3c4ccccc4c4ncccc43)cc2-c2ccccc2)cc1 |
155,266,406 | Fc1cccc(-c2cccc3c2N/C(=N/CC2CCC2)NS3)c1F |
10,803,024 | CCCC(CC(=O)O)(CC(=O)O)c1ccc(Cl)cc1 |
16,380,344 | CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 |
121,265,097 | C=CC(=O)C(C)(C)OCCC(C)(C)OC(COC(C)(C)C)COC(C)(C)CC |
67,952,220 | C=C(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc4c(c3)N(C)C(=O)C4)cc2)C(N)=O)CCOCC1 |
40,103,725 | COc1ccc(Cl)cc1-c1nc(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)n[nH]1 |
124,623,744 | O=C(c1ccc(C(F)(F)F)nc1)N(c1ccccc1)[C@H]1CCOC1 |
1,382,937 | O=C(O)C[C@H]1SC(=O)N(Cc2cccc(Cl)c2)C1=O |
160,658,612 | C=C(N=CC(=C)C(C)(C)C)O[Si](C)(C)C.CC#CC#CC#CC#CC#CC.ON[SiH3].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
23,064,016 | CCc1c(OC)cc(N)c2ncccc12 |
157,551,814 | C=C(C)C[C@](N)(C(=O)OC(C)C)c1ccc(Br)cc1.C=C(C)C[C@](NC(=S)NC(=O)OCc1ccccc1)(C(=O)OC(C)C)c1ccc(Br)cc1.C=C1N[C@](CC(C)(C)C#N)(c2ccc(Br)cc2)C(=O)N1[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.C=C1N[C@](CC(C)(C)C#N)(c2ccc(Br)cc2)C(=O)N1[C@H](COC(=O)CC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.CC(C)OC(=O)[C@](CC(C)(C)C#N)(NC(=S)NC(... |
157,175,877 | CC(C)(c1ccc(N)cc1)c1cccc(C(C)(C)c2ccc(N)cc2)c1.CC(C)CNCCCCCCNCC(C)C.CC(C)NCCN.CC(CN)CC(C)(C)CCN.CCN(CC)CCNCCN.CNCCCN.NC1CCNC1.NCCCN.NCCSCCN.NCc1cccc(CN)c1.Nc1ccc(Oc2ccc(N)cc2)cc1.OCC(CO)(CO)NCCCNC(CO)(CO)CO.Oc1ccccc1CNCCCCCCCCCCCCNCc1ccccc1O |
70,978,995 | Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C(=O)C2CC(=O)O |
118,104,983 | CCCC(C(=O)O)c1ccnc(Cl)c1 |
22,778,920 | CN1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1 |
46,246,042 | CC1(C)CC(=O)c2cc(C#N)c(=O)n(-c3ccccc3Cl)c2C1 |
2,176,878 | O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1 |
146,425,273 | COCC1C(=O)N(Cc2ccc(Cl)cc2)C2(CN(c3ccc(C#N)cn3)C2)C(=O)N1C(C)C |
92,680,403 | CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(OC)cc1 |
2,047,070 | O=C(O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O |
56,761,220 | COc1cc(-n2cccc2)c(C)cc1NC(=O)CCc1ccc(OC)c(OC)c1 |
139,373,937 | CCOc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CC3CCC(C2)N3)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O |
356,966 | CCOC(=O)c1c(C(=O)OCC)c2cccn2c2c1cnn2-c1ccccc1 |
69,105,362 | COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)n3cc4ccccc4c3)cnc21 |
53,187,485 | COc1cccc(CC(=O)Nc2ccc(N3CCN(c4ccccc4)C3=O)nc2)c1 |
157,353,960 | c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5cc6oc7ccc8ncccc8c7c6cc53)c3cccnc3-4)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5cc6oc7ccccc7c6cc53)c3ccc5ncccc5c3-4)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5cc6sc7ccccc7c6cc53)c3ccc5ncccc5c3-4)c3ccccc23)cc1.c1ccc2c(c1)-c1cc3sc4ccccc4c3cc1C21c... |
154,397,279 | CCCCNN(C(C)=O)c1ccc(Cl)c(C)c1 |
161,852,600 | CCCCCOP(=O)(O)OP(=O)(O)O.[H]N=C(N)N |
130,407,227 | CC(C)(C)OC(=O)[C@H](O)COc1ccc2cc(NCC3CN(C(=O)O)C3)ncc2c1 |
156,656,532 | CCOc1ccc(-c2nc3c(n2C(C)C)[C@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2C)C3=O)c(OC)c1 |
21,313,690 | COc1ccc(C(=O)c2ccc(CCC(=O)O)s2)cc1 |
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