UCI int64 3 201M | smiles stringlengths 1 3.66k |
|---|---|
127,203,406 | COc1cccc(C(O)=NNc2ccccc2Cl)c1O |
127,895,069 | O=C1c2ccccc2C(=O)N1CC(O)CN1CCSC2(CCCCC2)C1 |
128,313,975 | CCN=C(O)c1cccc(OC(=O)c2cccn(Cc3cccc(C)c3)c2=O)c1 |
128,094,259 | O=C(CN=C(O)c1c(Cl)cccc1[N+](=O)[O-])N=c1cco[nH]1 |
128,672,944 | CC1CCN(c2ccc(C(O)=NNc3cccc(F)c3)cn2)CC1 |
129,784,445 | CCCn1ccc2ccc(N=C(O)C3CCC(C(F)(F)F)N=C3O)cc21 |
131,029,489 | Cc1cccnc1C(NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1)C(C)C |
131,265,226 | COc1ccc(C(NCC(F)(F)F)C(F)(F)F)cc1 |
132,115,845 | Cc1nc2n(n1)CC(NC1CCN(c3ccccc3F)C1=O)CC2 |
132,616,795 | Cc1nc(C)c(C#N)c(SCc2nc(N(C)C)no2)n1 |
132,955,405 | N#Cc1cc(F)ccc1CN1CCC(CN2CCOCC2)C1 |
133,075,019 | Cc1ccc(C)c(NCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1 |
133,703,365 | CCOc1cccc2cc(C(C)NCC(=O)Nc3ccnn3C3CCCC3)oc12 |
134,665,598 | COC(O)=Nc1ccc(N=C(O)NC2CCc3cc(F)ccc32)cc1F |
135,176,175 | CCC(NC(C)c1ccc(S(C)(=O)=O)c(F)c1)c1ccccc1OC |
135,651,741 | O=C(CSc1cnn[nH]1)N1CCN(Cc2ccco2)CC1 |
136,973,847 | CCCCN1CCC(NC(=O)C(O)=Nc2ccc(-c3nccs3)cc2)CC1 |
137,743,042 | CC1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)CC(C)(C)O1 |
137,581,638 | COc1ccccc1OCCN(C)C(O)=Nc1ccc(F)cn1 |
138,137,114 | CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)NCC1CCN(CCO)CC1 |
139,625,357 | Cc1ccc(Cl)c(NC(=O)C(=O)NCc2ccc(Br)cc2)c1 |
139,998,625 | CC(O)(CN=C(O)c1cnc(C2CCCO2)s1)c1ccc(F)cc1 |
139,848,207 | COCCC1(CNC2CCOC2C)CCCCC1 |
140,686,701 | O=C(Cc1n[nH]c2c1CCCC2)N1CCN(Cc2ccc(Cl)cc2)CC1 |
140,994,887 | CN(Cc1ccco1)Cc1ccccc1CN=C(O)Nc1cnc(C2CC2)nc1 |
140,825,256 | CC(C)CCOc1ccc(NC(=O)c2cn(C)cn2)cc1 |
141,290,832 | CCN1CCN(C(=O)C=Cc2c(C)nn(C)c2Cl)C(C)(C)C1=O |
142,299,418 | CN(C)CCC(=O)Nc1ccc(NC(=O)C(C)(C)c2ccccc2Cl)cc1 |
143,026,440 | COCC(NC(O)=NCc1cccs1)C1CC1 |
142,766,323 | OC(=NCCc1cccc(Cl)c1)N1CCC(c2c[nH]c3ncccc23)CC1 |
143,728,360 | OCCC(CN=C(O)CSCC(F)(F)F)c1ccccc1 |
144,092,207 | COC(=O)c1cc(NC(=O)C(=O)N2CCC(C)C2C)c(F)cc1F |
143,988,741 | COCc1nc(C)c(C(=O)N(Cc2cccnc2)Cc2ccco2)s1 |
145,086,638 | Cn1c(-c2cccnc2)nn2c(Br)c(CN)nc12 |
144,894,892 | COc1cc(-c2cnoc2N)cc2[nH]ccc12 |
145,498,690 | O=C1CCC(=O)C1OCC(O)=Nc1cccc2ccccc12 |
146,052,990 | Cl.Cl.OC(=NC1CCCNC1)C1CCN(c2nc3ccccc3o2)CC1 |
146,455,143 | Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)CCC(N)C(C)C |
146,692,878 | O=C(O)CCCN(Cc1ccccc1)C(=O)Cn1c(O)nc2ccccc21 |
148,260,442 | COCC(N=C(O)CSC(F)(F)F)C(=O)O |
148,486,761 | CC1CCC(C(=O)O)CN1S(=O)(=O)c1ccc(Cl)c(-c2nn[nH]n2)c1 |
148,904,032 | OC(=NCCNc1cc(-n2cccc2)ncn1)c1cc2ccccc2s1 |
149,462,285 | CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OCC)c(OCC)c2)c1 |
150,392,089 | Cc1cccc(NC(F)F)c1N |
151,019,198 | CC(C)C[C@@H](CN=C(O)C1CCNCC1)CC(=O)O |
151,885,452 | COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(O)=Nc3cccnc3)c(=O)cc1[C@H](N=C(C)O)CC2 |
153,064,227 | COc1ccccc1-c1onc(C(C)(C)C)c1C(O)=NCC1CCCCC1 |
153,631,832 | CCCCn1ccnc1[C@@H]1CCCN(Cc2cc(=O)n3nc(C)cc3[nH]2)C1 |
153,448,524 | OC[C@H]1O[C@@H](N2CC[C@H](O)CN=C2O)[C@H](O)[C@@H]1O |
153,859,712 | CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)C2=C(O)C[C@H](c3ccccc3)CC2=N1 |
154,182,475 | O=C(CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1O)c1ccccc1 |
154,565,151 | C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@@H]13)OC(=O)[C@@H]2C |
154,952,378 | C[C@@H](CCl)C(=O)Nc1ccc(Br)cc1 |
155,409,450 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN=C(O)OC(C)(C)C)c1nc2cc(F)cc(Br)c2[nH]1 |
156,048,351 | OC(Cc1ccc(Cl)cc1Cl)=NCC#Cc1cccc2c1CCC(O)=N2 |
156,181,519 | N=c1cc([C@@H]2CCc3ccccc3N2Cc2ccccc2)[nH][nH]1 |
156,772,867 | OC(=N[C@@H]1CCN(c2ccccn2)C1)Nc1ccccc1N1CCCCCC1 |
158,685,623 | Cc1ccsc1S(=O)(=O)N=C(O)[C@H]1CCCC[C@@H]1C(F)(F)F |
158,560,747 | CC[C@@H]1CC[C@@H](C)N1C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 |
159,560,230 | CCN(CC)C(=O)N1CCCC(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 |
159,473,540 | Cc1ccc(S(=O)(=O)N2CCN(C(S)=Nc3cccc(Br)c3)CC2)cc1 |
160,130,055 | CCC1(C(=O)N2CCC(c3nnc4n3CCCC4)CC2)CCCC1 |
160,246,854 | CCn1cc(C2CN(C(O)=NC3c4ccccc4CCC3(C)C)CCO2)cn1 |
160,039,802 | CC(Sc1nnc(C2CCC2)n1C)c1ccc(C#N)cc1 |
160,499,003 | CC(NC(O)=NCC1CCC2(CCOCC2)C1O)C1CCOCC1 |
162,236,614 | N#Cc1nc(CBr)c(C(F)F)cc1N |
162,527,311 | CCC(C(C)C)N1C[C@@H](O)[C@@H](O)C1 |
163,084,849 | CSc1csc2cc([N+](=O)[O-])cc(N)c12 |
163,862,402 | Cc1noc(C2CCN(C(=O)CN3CCOCC3)CCN2C(=O)C2CCCC2)n1 |
163,774,880 | CN1C(=O)C[C@@H](CN=c2ncc(F)c[nH]2)[C@@H]1c1cccnc1 |
165,371,149 | Cc1ccc(C(=O)N/C(=C\c2ccco2)C(O)=NC(c2ccccc2)c2ccc(C)cc2C)cc1 |
165,226,119 | Cn1c2ccncc2c2ccc(-c3ccc(O[C@H]4C[C@H](OS(C)(=O)=O)C4)nc3)cc21 |
167,338,474 | Cn1c(=O)c2nnnc(Cl)c2n(C)c1=O |
167,412,699 | Cc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccccc2)s1 |
167,710,447 | CCCC/C=C\CCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5N=C(C)[O-])[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC |
168,143,667 | COC(=O)C12O[C@@](C(=O)OC)(C3C1C1C[C@H]3C3c4ccc5c6c(ccc(c46)C13)-c1nc3cc4nc6c7[nH]c(c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)C=C9)C=C8)c6nc4cc3nc1-5)C1C2C2C[C@@H]1C1C2[C@@]2(C)C(=O)[C@]1(C)c1c2c2cccnc2c2ncccc12 |
169,451,254 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC |
170,081,103 | CC(C)(C)OC(=O)N1CCC2(CCN(Cc3ccc(N4CCOCC4)cc3C(F)(F)F)C2)C1 |
703,287 | CCOC(=O)/C(C#N)=C/c1cc2ccc(C)cc2nc1Cl |
11,856 | N#Cc1ccc(N[C@@H](CC2CCCCC2)C(O)=NCc2cc(F)c(F)cc2F)c2ccccc12.O=C(O)C(F)(F)F |
4,475,285 | Cc1ccc(N=C(O)Nc2cc(C(O)=NCc3cccc(F)c3)ccc2N2CCCC2)c(C)c1 |
6,390,044 | CCCNS(=O)(=O)c1ccc(NC(=S)N=C(O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 |
8,675,116 | CCC(O)=Nc1cccc(NC(O)=NCc2cc(F)ccc2Br)c1 |
11,556,826 | Cc1c([C@H](C)NC(=O)c2ccn([C@@H](C)C(=O)[O-])n2)cnn1C |
18,083,991 | COCCCCCN=C(O)[C@@H](C)N1C(=O)CCC1=O |
20,172,131 | N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2COc2ccccc2)cc1 |
20,837,696 | COC(=O)Cc1cnc(N=C(O)C[NH2+][C@H](C)c2ccco2)s1 |
22,099,728 | C[C@H](CC(=O)N1CCc2[nH+]c(-c3ccccc3)[nH+]c(N3CCN(C)CC3)c2C1)CC(C)(C)C |
28,152,540 | CC1(C)SC2C(C(O)c3cc4ccccc4[nH]3)C(=O)N2C1C#N |
29,012,507 | CC(C)(C)OC(=O)N1CCC(CC(O)=Nc2ccc(F)cc2F)CC1 |
34,512,553 | CC(C)C(C)[C@@]1(C(C(O)=NO)N2C(=O)c3ccccc3C2=O)CCN(CCc2ccccc2)C1=O |
47,328,826 | CC(C(O)=Nc1ccc(N(C)C2CCCCC2)c(F)c1)N1C(=O)C2(CCCC2)N=C1O |
51,516,558 | C=CCN1C(O)=NC(c2ccccc2C(F)(F)F)C2=C1CN(C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccccc1)C2=O |
50,839,384 | Cn1c(=O)c2c(ncn2CC(O)=[NH+]Cc2ccccc2CN2CCOCC2)n(C)c1=O |
52,785,717 | CCOC(=O)/C=C(/O)c1ccccc1 |
59,602,077 | CC(c1ccc(Cl)cc1)N(C)c1ncccc1C(=O)O |
59,737,319 | C=CCN=C(O)C(C)OC(=O)Cc1ccc(OC)cc1OC |
57,978,869 | C[C@@H](CCc1ccc(OCc2ccccc2)cc1)NC[C@H](O)c1ccccc1 |
73,809,839 | CC1CCCC(C)N1[n+]1cc(=NC(=O)C2CCCCC2)o[n-]1.Cl |
74,086,022 | N[N+]12C=CN=CC1=C(C1CCC(C(=O)N3CCOCC3)CC1)N=C2c1cccc(OCc2ccccc2)c1 |
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