CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,046,407 | CNCCC(=O)N1Cc2ccccc2C2=C(CCCCN2)c2ccccc21 |
166,958,122 | CC(=O)N1CC(C)CC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C(C)C1 |
6,259,439 | COc1cc(/C=N\NC(=O)c2[nH]nc(-c3ccccc3)c2C)cc(OC)c1OC |
163,827,766 | O=P12C3=C(C=CCC3)Oc3c(Br)ccc(c31)Oc1ccccc12 |
157,485,199 | Cc1cc2c(cc1C)C(=O)N1c3ccccc3C[C@H]1CN2.Cc1cc2c(cc1C)N(C)C[C@@H]1Cc3ccccc3N1C2=O |
21,114,630 | C#CCNc1nc(Nc2cccc(S(=O)(=O)c3ccccc3)c2)ncc1Br |
60,079,851 | CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(N)cc5)c4C[C@@H]3C[C@H]12 |
88,026,158 | CCOC(=O)c1ccc(S(=O)(=O)c2ccc(C[C@@H](C)NC(=O)C(F)(F)F)cc2)c(Cl)c1 |
157,404,323 | N#CC1(COc2nc(C(=O)CCC(F)(F)F)cc(N3CCC(COc4cncnc4N)CC3)n2)CC1 |
1,512,030 | CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)cs2)C2=C(CC(C)(C)CC2=O)N1 |
98,271,595 | C[C@@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@@H]1C[C@@H]2CC[C@@H]1C2 |
16,313,343 | COc1ccc(-c2nnc(Sc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)o2)cc1 |
46,086,377 | COc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)NCc3cccnc3)cc2)cc1 |
137,300,339 | CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(C6C=CSC6)cncc5[nH]4)c3c2)c1 |
169,207,609 | O=C1CCC(N2C(=O)c3cccc4c(CN5CCC(C(=O)O)CC5)ccc2c34)C(=O)N1 |
43,793,965 | CCSCCCC(C)=O |
153,544,554 | CC(C)(C)OC(=O)CCCN1CCN(c2cnc3[nH]cc(C=O)c3c2)CC1.CCCSNc1ccc(F)c(C)c1F |
141,249,989 | CC(=O)C1(Oc2ccc3ccccc3c2C=O)C=Cc2ccccc2C1C=O |
126,715,478 | COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C(C)C4)cccc23)n1 |
68,630,888 | CCC(CC)c1cc(OC)cc(C(=O)OC)n1 |
158,557,747 | CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCc2ccccc2C)c1=O |
59,129,616 | O=C(O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)C1 |
145,312,279 | CC.CC.CC(C)OC/N=C\C=C/CN.CNCS/C(=N\C=C\N)C(=O)NCC1CCNCC1 |
67,877,554 | O=C(O)c1cn2c3c(c(F)ccc13)CCC2 |
68,797,574 | CC(C)(C)C(NC(=O)O)C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(Cc1ccccc1)NC(=O)C(N1CCN(Cc2csc(-c3cccnc3)n2)C1=O)C(C)(C)C |
97,138,349 | O=C(NCCC(=O)N1CCC[C@@H](Cn2ccnc2)C1)c1ccccc1F |
92,434,836 | O=C(c1cc2ccccc2o1)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1 |
121,463,335 | CCn1ncc(C(=O)OC)c1I |
53,757,187 | O=C(C1CCC1)N1CCCC1CC=Cc1ccccc1 |
44,319,343 | O=C1NC(=O)/C(=C/c2ccc(OCC3CCC3)cc2)S1 |
118,274,545 | C[C@@H](COC1CCCCO1)n1cc(C(=O)c2cc(Cl)ccn2)c2cncnc21 |
154,399,973 | O=C=Nc1cccc2cc(Br)ccc12 |
139,571,371 | CC(C)Oc1ccc(-n2cnc3cnc(-c4ccc5[nH]ccc5c4)nc32)cc1 |
118,025,377 | CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1 |
95,561,898 | C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1ccccc1)C2(C)C |
157,144,481 | Cc1cc(Oc2ccc(N)cc2)ccc1Cl.Cc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl |
157,770,246 | C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CN=[N+]=[N-])CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cn2ccnn2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cn2ccnn2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O... |
160,529,254 | CCCC(=O)Nc1ccc(C=O)cc1.O=C1CCC(=O)O1 |
22,102,914 | CCN(CC)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3C(=O)N(CC)CC)nc3c2NC(=O)C(C)N3)c1 |
53,059,132 | CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)NC1CCCCC1 |
54,433,536 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)(OC)OC)CC3OC1OC(C)C(N)C(O)C1F |
98,772,446 | Cc1ccc2cc(C(=O)N(C)[C@@H]3CCN(C)C[C@H]3C)c(C)nc2c1 |
21,783,126 | CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 |
141,737,785 | O=C(C=Cc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc(=O)oc3ccccc23)cc1 |
87,775,556 | CS(=O)(=O)c1ccc(C2CC3(C=CC3)CC2c2ccc(F)cc2)cc1 |
143,416,874 | CCOP(Cc1ccc(N(C)C(=O)C(F)(F)F)cc1)OCC |
89,862,746 | c1ccc2c(-n3c4cccnc4c4ccc5sc6ccccc6c5c43)ncnc2c1 |
90,084,130 | CC(C)C(N)C(=O)OCCOC(=O)C(N)C(C)C |
20,083,159 | CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)CCN2COC |
66,640,061 | CN(Cc1ccccc1)c1ccc2c(C(C)(C)C#N)cn(C(=O)OC(C)(C)C)c2c1 |
165,381,449 | c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2cccc3ccccc23)c2ccccc2O5)cc1 |
71,085,502 | CC[C@H](O)CC[C@@]1(C)CCC(O)C2C1CC[C@@]1(C)C2CCC1[C@H](C)CCC(=O)OC |
86,708,734 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(c4)CCc4[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc4-5)ccc3c2)[nH]1)C(C)C |
99,839,082 | COC(=O)c1cnc(SCCN2CCCCC2)[nH]1 |
59,654,009 | CCCc1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
125,486,146 | C=C[C@@H](O)[C@H](C)[C@@H]1O[C@H](OC)C[C@H]1C |
14,402,875 | O=C1COc2ccc([N+](=O)[O-])cc2N1CO |
168,977,613 | COCOc1c(-c2nc(C)c3cc(Cl)ccc3n2)cc2cn(C)nc2c1C |
57,814,385 | Cc1oc2c(Cl)cc(Cl)cc2c1C1CCCn2cncc21 |
69,595,316 | COc1ccc2[nH]c3c4c(=O)[nH]c(=O)c4c4c(=O)[nH]c(=O)c4c3c2c1 |
163,609,659 | C1=c2c(-c3ccccc3)c3ccccc3c(-c3ccc(-c4cc5c6ccccc6oc5c5cc6sc7ccccc7c6cc45)c4ccccc34)c2=CCC1.c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)sc4c6ccccc6c6c7ccccc7oc6c54)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6oc7c8sc9ccccc9c8c8ccccc8c7c6c5)ccc4c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6sc7c(c6c5)c5cccc... |
54,646,349 | COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCN(C)CC4)O[C@@H](CO)[C@H]2O3)cc1 |
155,728,534 | COc1cc(-c2ncc(C)cn2)cc2c(NCc3ccc(C)nn3)ncnc12 |
125,636,733 | COc1cccc(C(=O)Sc2nc3ccc(C)cc3[nH]2)c1 |
124,335,496 | C#CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1Cl |
122,615,112 | CCN(CSCCc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1 |
126,396,568 | CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(OC)cc2O)cc1OC |
160,635,952 | CC(P(C(C)C)C1CCCCC1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
66,812,708 | COCC(=O)N[C@@H](C)[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(C)c(F)c1 |
124,339,087 | CC[C@@H](C)NC(=O)C(=O)NCc1cccnc1 |
59,260,061 | O=C(NCc1cnnn1-c1ccc(N2CCNCC2)nc1)c1ccc(Cl)s1 |
87,291,151 | CC(=O)Nc1nc2c(s1)C(=O)/C(=C(\O)c1ccc(NC3CC3)nc1)CC2 |
163,723,950 | O=c1[nH]c2cc(Cl)ccc2n2c1c(-c1ccccc1)c1ccccc12 |
15,711,855 | CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O |
67,058,722 | COC(=O)C(C)NC(=O)C1CC=C(Cn2ccnc2)N1 |
159,626,323 | CC(C)c1coc([C@H](Nc2nonc2Nc2cccc(S(=O)(=O)N3CCCC3)c2O)C(C)(C)C)c1.CC[C@@H](Nc1nonc1Nc1cccc(S(=O)(=O)N2CCCC2)c1O)c1ccc(C)o1.Cc1cc([C@H](Nc2nonc2Nc2cccc(S(=O)(=O)N3CCCC3)c2O)C(C)C)oc1C.Cc1ccc([C@H](Nc2nonc2Nc2cccc(S(=O)(=O)N3CCCC3)c2O)C(C)(C)C)o1.Cc1ccc([C@H](Nc2nonc2Nc2cccc(S(=O)(=O)N3CCCC3)c2O)C(C)C)s1 |
146,241,217 | C[C@H](CCc1nccc(NC(=O)C2CC2)n1)c1cc2cc(Cl)c(F)cc2[nH]c1=O |
21,184,613 | N#Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c1 |
154,263,447 | CCC(C)CCC=C(C)CCl |
7,409,947 | Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 |
156,136,404 | CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccc(C#CCO)cc21 |
165,383,124 | N#Cc1c(F)c(F)c(F)c(F)c1-c1ccc(-c2cc3c(-c4ccccc4)nc4ccccc4c3c3nsnc23)cc1 |
68,410,095 | CCC1Oc2cc(C(=O)NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)O)ccc2N1CC(C)C |
1,193,016 | O=C(O)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(F)cc3)C2=O)cc1 |
58,633,510 | CCOC(=O)C[C@H](COCc1ccc(C#N)cc1)NC(=O)OC(C)(C)C |
70,107,626 | Cc1oc(-c2ccccc2)nc1CCc1ccc(CCCCCC2OC(=O)NC2=O)cc1 |
90,353,456 | O=C(CN1CC2C(CNC(=O)c3cccc(OC(F)(F)F)c3)C2C1)Nc1ncc[nH]1 |
126,175,334 | CCc1ccc(N2C[C@@H](C(=O)N/N=C/c3cccs3)CC2=O)cc1 |
137,632,270 | CCOP(=O)(OCC)C1CC(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)ON1Cc1ccccc1 |
159,570,143 | ClCCOc1cc(Br)c(OCCCl)cc1Br.ClCCOc1ccc(OCCCl)cc1 |
135,532,247 | O=C(Nc1ccc(Cl)cc1)N1CNC(=N[N+](=O)[O-])NC1 |
160,752,474 | COc1cc(/C=C/c2ccc3ccccc3n2)c(OC)cc1/C=C/c1ccc2ccccc2n1.COc1cc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)cc1CP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc2ccccc2n1 |
131,759,560 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC |
163,573,347 | CC(=O)N1CCOC2=C1CC(C)(Br)C=C2 |
153,517,646 | C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)OC3CCC(N)CC3)cc2)C1)c1cccc2ccccc12 |
101,563,753 | COc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(OC)cc2)cc1 |
144,498,910 | C=C(C)C(=O)OCCCCCCCc1ccc(C(=O)O)cc1 |
132,269,173 | CN1CC2N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21 |
67,869,685 | CC(=O)NC(c1c[nH]c2ccccc12)C1CN=C(c2ccccc2F)c2ccccc2N1C |
169,252,563 | COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[IH]CCCCCCNc1cnccc1-2 |
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