CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,204,142 | C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1OC |
126,362,933 | C[C@@H](O)c1cccc(N/C=C/C(=O)c2cccs2)c1 |
69,905,804 | COC(=O)OC1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O |
139,848,240 | CCCC1CCC(c2ccc(C3CCc4c(ccc(OC(F)(F)F)c4F)C3)c(F)c2)CC1 |
164,963,733 | CCC(=O)COCCOCCOCCOCCOCCOc1ccc(C)cc1.CNC(=O)CCCOCCOc1ccc(C)cc1.CNC(=O)CCCOc1ccc(C)cc1.CNC(=O)CCOCCCOc1ccc(C)cc1.CNC(=O)CCOCCOc1ccc(C)cc1.CNC(=O)CCOc1ccc(C)cc1.CNC(=O)CCc1ccc(C)cc1.CNC(=O)COCCCCOc1ccc(C)cc1.CNC(=O)COCCCOCc1ccc(C)cc1.CNC(=O)COCCCOc1ccc(C)cc1.CNC(=O)COCCOCCOCCOCCOc1ccc(C)cc1.CNC(=O)COCCOCCc1ccc(C)cc1.CNC(=... |
19,621,415 | NNC(=O)CS(=O)(=O)Cn1cc(Cl)cn1 |
46,970,665 | COCc1nnc(NC(=O)c2sc(-c3ccc(F)cc3)nc2C)s1 |
92,480,017 | C[C@@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 |
717,196 | O=C(COc1ccccc1[N+](=O)[O-])N1CCCCCC1 |
92,297,051 | C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)C(=O)C[C@@H]12 |
93,020,151 | CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)CC2)cc1 |
158,100,805 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)N(C)C(C)C.CC(C)N1Cc2c(Br)cccc2C1=O.CC(C)N1Cc2c(C#N)cccc2C1=O.CC(C)N1Cc2c(F)cccc2C1=O.CC(C)N1Cc2cc(Br)ccc2C1=O.CC(C)N1Cc2cc(C#N)ccc2C1=O.CC(C)N1Cc2cc(F)ccc2C1=O.CC(C)N1Cc2ccc(Br)cc2C1=O.CC(C)N1Cc2ccc(C#N)cc2C1=O.CC(C)N1Cc2ccc(F)cc2C1=O.CC(C)N1Cc2cccc(C#N)c2C1=O.CC(C)N1Cc2c... |
166,873,981 | CCc1nocc1C(=O)NCC1CCC(F)(F)CC1 |
117,847,429 | CN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3cccnc3)cc21 |
15,373,986 | ClC#Cc1ccccn1 |
25,344,915 | Cc1ccc(-c2nnc(SCC(=O)N3CCC3)n2-c2ccc(Cl)cc2)cc1 |
88,656,259 | C=CC[PH+](CC=C)CC=C.[Au] |
90,433,573 | c1ccc2cc3c(cc2c1)[nH]c1cc(-c2c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc24)ccc13 |
45,031,740 | O=c1cc(-c2cccnc2)nc2n(Cc3ccccc3F)c3ccccc3n12 |
157,609,067 | CC(C)(C)OC(=O)NCCc1ccc(O)cc1.Cc1ccc(B(O)O)cc1.Cc1ccc(Oc2ccc(CCCC(=O)OC(C)(C)C)cc2)cc1 |
59,222,282 | COC(=O)c1sccc1Nc1nc(C(=O)O)cs1 |
92,433,486 | OC[C@H]1CCCN(Cc2nc(-c3cccnc3OC3CCCCC3)no2)C1 |
67,852,977 | COCO[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)C5OCCO5)CC[C@H]4[C@@H]3C=C[C@@]2(O)C1 |
147,894,153 | CCCCC(CC)COC(=O)NCCC(=O)NC1=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)C=C/C1=C1\C(=O)C(c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2NC(=O)CCNC(=O)OCC(CC)CCCC)=C1O |
89,767,430 | Cc1noc(C)c1-c1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1 |
129,172,237 | Cc1c(C2CCC(C)N2C)sc(NC(=O)Nc2ccc(Cl)cc2)c1C(N)=O |
159,616,350 | C.O=C1CC=Cc2c(Cl)cccc21.O=C1CCCc2c(Cl)cccc21.[H][H] |
88,829,070 | CP(C)Cc1cc2cc(CP(C)C)c(CP(C)C)cc2cc1CP(C)C |
68,784,718 | CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCOC(N)=O)[C@@H]2CCCN(C(=O)CCCNC)C2)c1 |
25,580,977 | CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1)C(=O)OC |
161,447,839 | CC(C)=CCc1c(OCC(=O)N[C@H](C=O)CCCN=C(N)N)cc2oc3cc(OCC(=O)N[C@H](C=O)CCCN=C(N)N)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.COC(=O)[C@H](CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCCN)C(=O)OC)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.COC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC)c... |
7,336,990 | O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 |
12,272,846 | CCC1(CC(=O)O)OCCc2c1[nH]c1c(C3CCCCC3)cccc21 |
160,897,669 | C=C.CC.CC.CC(C)(C)C(=O)c1ccccc1.CC(C)(C)c1ccc(Br)o1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cncc(Br)c1.CC(C)(C)c1cncc(Cl)c1.CC(C)c1ccc(C(C)(C)C)cc1.CCC.CCCC(=O)C(C)(C)C.CNC(=O)c1cccc(C(C)(C)C)... |
21,479,012 | CCCCc1nc(C(=O)OCC)c(S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1 |
2,983,144 | CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3Cl)CC2)cc1 |
5,042,647 | COc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OC)cc4)c(C)c3)cc2C)cc1 |
157,988,112 | CCCCc1ccc(OCC(O)COc2ccc(C)cc2)cc1.Cc1ccc(OCC(O)COc2ccc(CCCO)cc2)cc1.[Ac].[Ac] |
161,593,926 | C.C.C.C.C.C.CBr.COC.[SiH4] |
153,763,324 | O=C(CC(Cc1cc(Cl)c2[nH]c(=O)oc2c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1 |
5,440,526 | COc1cc(OC)cc(C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)c1 |
170,596,882 | CCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCC(=O)O |
88,770,211 | COc1c(CNC(C(=O)O)C(C)C)c(OC)c(OC)c(OC)c1OC |
141,698,936 | CC(C)(C)OC(=O)N[C@@H]1Cc2ccc(C#N)cc2NC1=O |
158,786,452 | CC.CC.CC(C)(C)C.CCN1CCN(CC)CCN(Cc2c(C)cccc2C)CCN(CC)CC1 |
143,552,046 | O=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCON(C(=O)c3cnccn3)CC2)c(F)c1)C(F)F.[H][H] |
46,945,377 | O=C(O)c1ccc(C[C@H]2Sc3cc(F)ccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1 |
159,083,510 | C.C/C(=C\C(=O)CC(C)C)CC(C)C.CC(=O)CC(C)C |
141,307,294 | Cc1c(NC(=O)c2c(F)cccc2F)ccc(-c2ccccc2)c1-c1nnco1 |
89,302,593 | CN1C[C@@]23COC2[C@@]3(N)C1 |
21,510,148 | NCl.O=S(=O)(O)Cc1ccccc1 |
90,679,760 | CS(=O)(=O)Nc1ccc(Nc2cc(N=[N+]=[N-])nc3ccccc23)cc1 |
59,391,801 | CC(C)(C)C(=O)NC1CCC(CC2CCC(NC(=O)O)CC2)CC1 |
46,294,454 | CCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(C)ccc2OC)c1C |
164,167,586 | COc1ccc([NH+]([NH-])ON)cc1 |
71,251,574 | CC1(c2ccccc2Cl)CCCCC1 |
66,521,904 | COc1ccc(-c2nnc(SCC(=O)Nc3cccnc3)n2CC(C)C)cc1 |
142,219,421 | C=CCC/C=C(\C)CC(C)C1=C(C)CCCC1(C)C |
158,558,380 | C#CC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.C=C1C[C@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1.CCOC(=O)c1cn(C2CC2)c2c(/C=C\CC3C[C@@H](O)CN3C(=O)C(F)(F)F)c(F)c(F)cc2c1=O.CCOC(=O)c1cn(C2CC2)c2c(/C=C\CC3C[C@@H](O)CN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O.CCOC(=O)c1cn(C2CC2)c2c(C#CCC3CC[C@H](O)C3)c(F)c(F)cc2c1=O.CCOC(=O)c1cn(C2C... |
117,851,149 | COc1cc(C(C)(C)C)ccc1N1CC(C)OC(C)C1 |
59,377,506 | Cc1cc(-c2ccc(Cl)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)nn1CCO |
142,254,598 | Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(NC(=O)CCl)cc1C(F)(F)F |
141,940,408 | CC.CCCCCC(C)C(CCc1ccc(F)c(F)c1)CC(=O)CC |
69,056,594 | CC1=CC2C(C(C)CO)CCC(C)C2C(OC(=O)[C@@H]2C[C@@]3(O)c4cccc(Cl)c4N(C)O[C@H]3N2)C1O |
171,051,391 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5c(-c7ccccc7)ccc7oc8cccc6c8c75)c4)c3)n2)cc1 |
168,755,302 | COc1cc(CN2CCN(C3CC4(C3)CN(c3ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c3)C4)[C@H](c3ccccc3C(C)C)C2)cc2c1OCCC2(C)C |
146,542,526 | O=C(CCOCCSSCCOC(=O)NC(=O)OCc1ccccc1)ON1C(=O)CCC1=O |
18,811,364 | CCCCC1CCC(c2nc(N)n[nH]2)CC1 |
168,964,857 | C=N/C(=C\C(=N\Cc1ccn(C(F)F)n1)C(=O)O)c1ccc(F)cc1 |
163,421,817 | C1=CC2=C3B(C4CC=c5c(n(-c6ccccc6)c6ccccc56)=C24)n2c4c(c5ccccc52)CCC=C4C3C1 |
58,179,398 | Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CC2CCNCC2)C3)cc1 |
71,270,334 | CCCn1ncnc1C1c2nncc3cc(F)cc(c23)N=CC1c1ccccc1 |
92,176,473 | C=CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC |
31,906,941 | O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 |
124,682,055 | CC(C)(C)[C@H](N)C(=O)N1CC[C@@H](COCc2ccccc2)C1 |
89,830,248 | C=C1/C(F)=C\C=C(\c2c(C)cc(-c3cncnc3)cc2C)CCC[C@H]1Oc1ccc2c(c1)OC[C@H]2CC(=O)O |
166,992,848 | N/C=C(\C=N\C1CC(C=O)C1)c1cnc2ccccc2n1 |
1,362,340 | S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccccc2)CC1 |
20,594,486 | CCCC(C)CCCC(C)CC(C)C |
163,714,739 | COC(=O)CNC(=O)c1ncc(C2=CC=CC(C)(F)C2)cc1O |
137,017,499 | Cc1ccc(F)c(/C=N/O)n1 |
66,721,893 | CC(C)(C)N(C(=O)O)c1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1 |
95,303,561 | CN1CCO[C@@H](CNCc2noc(C3CC3)n2)C1 |
67,034,473 | C[Si](C)(C)CCOCn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OC[C@H]4c4ccc(F)c(F)c4)nc23)cc1F |
170,292,853 | c1ccc(C2=NC(c3cc(-c4cccc5c4oc4ccccc45)cc4oc5ccccc5c34)=NC(c3ccc4ccc5ccccc5c4c3)N2)cc1 |
89,140,497 | CC(S)C(=O)NC(C)(C)C(=O)O |
92,277,003 | COc1cccc([C@H](Nc2ccccc2)[C@H]2OCCN(C)C2=O)c1 |
70,641,991 | Cc1cc(C#N)cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)c(F)cc2C)c2ncc(OCCCC(=O)O)cn2)c1 |
28,928,541 | N#CC(C#N)=CN[C@@H]1CCSC1 |
142,679,367 | CCCCCCc1ccc(C(=O)Oc2ccc(N3CCN(c4cc5c(cc4OC)C4OC=CC=C4C4=C5c5ccccc5C4(O)CC)CC3)cc2)cc1 |
154,962,857 | c1ccc2c(c1)-c1c(c3c4c5ccccc5ccc4n(-c4nc(-c5cccc6ccccc56)c5oc6ccccc6c5n4)c3c3ccccc13)C21CCCCC1 |
100,249,331 | CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 |
146,264,822 | CC1(C)[C@@H]2c3cc(-c4c(F)cccc4F)nnc3[C@@]1(c1cncc(-n3cncn3)n1)CC2c1ccc(F)c(-c2cc3c(nn2)[C@@]2(c4cncc(C(=O)NCCO)c4)CC[C@@H]3C2(C)C)c1F |
141,562,764 | Cc1ccc([C@H](NC(=O)OCc2ccccc2)C(=O)CCc2ccccc2)c(C(=O)NC(C)(C)C)c1 |
170,577,466 | CC(=O)Nc1cc2c(cn1)c(N1CC3CC1CO3)nn2-c1cncc(C(C)(F)F)n1 |
46,950,944 | COc1ccc(CC(=O)N2CCC(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1 |
143,060,189 | PN1CCN(c2ncc(Br)c3ccccc23)CC1 |
57,313,768 | CN(Cl)S(=O)(=O)O |
42,344,074 | O=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2cccs2)N1 |
129,052,167 | COC(=O)C1N=C(CCNC(=O)OC(C)(C)C)OC1C |
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