UCI int64 3 201M | smiles stringlengths 1 3.66k |
|---|---|
151,917,510 | CN1C(=O)c2ccccc2O[C@H]2CN(Cc3ccccc3O)C[C@H]21 |
152,463,190 | CCOC(=O)C1=C(C)N=C(O)N[C@H]1c1ccc(OCC(O)=N/N=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OCC)c2)c(OC)c1 |
153,455,842 | CCCC[C@@H](CN1CCC[C@@H]1CN1CCNC[C@@H]1Cc1ccccc1)N1CCN(CCc2ccccc2)[C@@H](Cc2ccccc2)C1 |
155,087,204 | COc1ccccc1CN=C(O)CN1CCC[C@@](O)(COc2ccc(C)cc2C)CC1 |
155,344,131 | O=C(c1nc2c([N+](=O)[O-])cccc2[nH]1)c1c(Cl)ccc(F)c1Cl |
156,342,201 | CN(O)C(C(=O)O)C(C)(C)C |
157,856,746 | C[C@H](C#N)N=C(O)c1cnc(S)[nH]1 |
158,779,564 | C[C@H](O)CN1CCN(C(=O)CC(=N)O)[C@H](C)C1 |
158,999,836 | Oc1c(Br)cc(Br)cc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1 |
158,970,284 | CC[C@@H](C)N=C(O)[C@@H](N=C(O)OC(C)(C)C)c1cscn1 |
159,822,863 | Cc1cc(C)c(N=C(O)OCCc2cccc(Br)c2)c(C)c1 |
160,680,130 | Cc1nnsc1CN=C(O)NC1C(C)CCCC1C |
160,849,894 | CC1CN(C(C)(C)CN=C(O)N2CCS(=O)C(C)(C)CC2)CC(C)O1 |
161,349,448 | CCn1c(=O)n(CC2CC2)c(=O)c2cc(C(O)=N[C@@H]3CCC[C@@H]3C(O)=Nc3ccc(Br)c(Cl)c3)ccc21 |
161,864,035 | C[Si](C)(C)C(Cc1cn(Cc2ccccc2Cl)nn1)([Si](C)(C)C)[Si](C)(C)C |
161,645,351 | CC(C)C1c2ccccc2CC(CC(C)C2c3ccccc3COc3ccccc32)c2ccccc21 |
162,435,210 | CC1(CC2CCCCCN2)CCCC1 |
162,747,140 | CCCN=C(O)NC1CCC2CC21 |
164,355,625 | Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccccc2)c2c(-c5ccccc5)cc(-c5ccccc5)c5c2B4c2c(cc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2N5c2ccccc2)N3c2ccccc2)cc1 |
165,637,198 | CC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 |
165,770,204 | C=CCCOC(C)C(=O)N1CCOc2ccccc21 |
166,374,124 | CC1=CC[C@@H]2[C@@H](OC(c3ccc([N+](=O)[O-])cc3)CC2(C)O)[C@@H]1O |
166,685,955 | COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2c3ccccc3NC2O)n1 |
167,348,894 | CC1=C2C(=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C[C@]2(C)c2ccc(Br)cc2)C(C)(C)OC1=O |
167,864,419 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(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@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5N=C(C)O)[C@H]4O)[C@H]3N... |
168,277,664 | C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C\O)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)O)C3=C1NC(=C2)[C@@H](C)[C@@H]1CCC(=O)O |
168,270,929 | Cc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO)C[C@H]2C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@H]23)c2ccccn2)cc(C)c1O |
169,452,846 | CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCCCCCC |
169,836,517 | Cc1cc(C)c(S(=O)(=O)N(c2ccccc2O)S(C)(=O)=O)c(C)c1 |
11,419,799 | OC(CCNc1nc[nH]c2ncnc1-2)=Nc1cccc(C(F)(F)F)c1 |
17,321,634 | C[C@@H](N=C(O)CN1C(=O)C[C@@H](c2ccccc2)N=C1O)c1ccccc1 |
21,692,591 | C[C@@H](C#N)OC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 |
21,978,712 | COc1ccccc1N=C(O)Nc1ccc(Nc2cc(C)nc(N3CCCC3)n2)cc1 |
24,531,129 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCCOc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1 |
25,443,462 | Nc1ccc(-c2coc(-c3ccc(N)cc3)n2)cc1 |
27,697,653 | CC(O)=Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl |
28,222,667 | CN=C(O)N(C)c1nnc(OC(C)c2cc3ccc(Cl)cc3o2)s1 |
28,839,104 | CCCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21 |
31,613,468 | COc1cc(OC)cc(-c2nc(CCOc3ccc(CC(OC)C(=O)O)c4sccc34)c(C)s2)c1 |
33,725,918 | Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C[C@H](N)CCCCN)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F |
33,568,096 | C=C(CC1C(=O)CC(C)(C)C(CC(=C)C(=O)OC(C)(C)C)(C(=O)OCC)C1=O)C(=O)OC(C)(C)C |
52,723,315 | Cc1ccc(C(=O)N2CCOCC2)cc1N=C(O)C(C)N1CCC(C(O)=Nc2ccc(C(O)=NC3CCCC3)c(Cl)c2)CC1 |
52,668,335 | Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C(C)N1CCC(C(O)=Nc2cccc(C(O)=Nc3ccccc3)c2C)CC1 |
59,512,895 | C=CCc1ccc(Oc2ccccc2[N+](=O)[O-])c(OC)c1 |
59,777,476 | O=c1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2n(Cc3ccc(Cl)cc3)[nH]nc1-2 |
60,412,633 | Cc1ccccc1-c1cc2ccccc2c(=NC2CCC(N)CC2)[nH]1.Cl |
68,649,127 | NC(CCC(=O)O)C(O)=NC(CCC(=O)O)C(=O)N1CCCC1C(O)=NC(CCC(=O)O)C(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC(Cc1ccccc1)C(=O)O |
77,509,310 | COC(=O)N1CCCC1C(=O)[O-] |
85,439,705 | CCCN1CC2CCCCN2CC1c1ccccc1 |
85,619,692 | COc1ncnc2c1nc(CCl)n2Cc1ccc(F)cc1 |
92,711,184 | CCOC(c1nc(O)c(I)c(COC)n1)C1CC1 |
95,851,522 | NCC1(CC(O)=NCCCn2ccnn2)CCC1 |
112,063,466 | Fc1cccc(CCNCc2cc(F)c(F)cc2F)c1 |
112,890,544 | O=C(O)c1ccc(Cl)cc1NCCC1CCCCO1 |
121,579,604 | CCC1C(C)CCN1C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 |
127,530,271 | N=C(O)c1ccc(NCc2ccccc2)c(N=C(O)C=CC2CCCCC2)c1 |
129,368,067 | CCN1CCc2nc(NC(=O)c3ccc(Br)cn3)sc2C1 |
130,295,064 | Cc1ccc(Cn2nc(C)c(CCC(O)=Nc3cn[nH]c3)c2C)cc1 |
133,625,625 | Cn1nccc1C=CC(=O)OCCn1cnc([N+](=O)[O-])n1 |
138,390,837 | O=C(Nc1cc(F)ccc1O)c1ccn(-c2ccccc2)n1 |
138,672,309 | COCCOCCN=C(O)NCCOC1CCCCCC1 |
152,783,222 | CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccccc1Cl |
161,324,640 | C[C@@H](CCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12 |
171,389,870 | C=CCS(=O)(=O)Nc1ccccc1Oc1ccccc1C(=O)O |
171,741,071 | N=C(O)c1cn(Cc2cccs2)c2c(c1=O)CCCC2 |
172,805,720 | Br.CCCCCCCCCCCCCCC(Br)c1ccccn1 |
173,152,651 | COC1=CN=C(OC)[C@@H](C(C)C)N1N |
174,123,043 | COc1ccc(C2CC=NC(=Nc3cccc(C)c3)N2)cc1[N+](=O)[O-] |
174,500,274 | CCOC(C)Oc1c(C)cc(C2(c3cc(C)c(O)c(C)c3)C(=O)c3ccccc3-c3ccccc32)cc1C |
174,719,942 | O=C(C1CCCN(C2CCC2)C1)N1CCN(c2cnccn2)CC1 |
175,447,609 | CC.CC=CC(C)(C1CC=CC=C1c1nccc2ccccc12)[C@H](C)CO/C(C)=C\C(C)=O |
176,803,637 | Nc1cc(C(=O)N=CO)ccc1I |
177,630,882 | CCn1c(-c2cncs2)cc2cc(C#N)ccc21 |
178,244,682 | CCN(C)N(C)[C@H](C)CCCC(C)(C)F |
178,379,996 | N#CC1=CC=C(C2NCCC3CC3C2Cl)CC1 |
180,299,244 | C=C(N(C)C/C=C(N)/C=C1\SC(=O)N=C1O)N1CCC(CN(C)Cc2cccc(-c3cccs3)n2)CC1 |
180,921,317 | CNC(CSC(=N)C1CCC(C)CC1)C1CCC(C)C(F)C1 |
184,532,537 | C=C(C)C1C=C(S(=O)(=O)[O-])C=C([N+](=C)C)C1.[H+] |
184,730,654 | CC.CC.CO.COc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(C)cc1 |
185,727,451 | Cc1nc2c(cc(C(=O)N3CCC(c4ccccc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)[O-] |
186,921,596 | CC(C)CN1CCCC2(C1)CN(c1ccc(=O)n(C)c1)C2=O.O=C(O)C(F)(F)F |
186,799,744 | CC[C@H](C)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N=C(O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(O)=NCC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(C)C)C(=N)O |
186,790,491 | CCn1cc(-c2csc(=N)[nH]2)c(=O)c2cc(N3CCN(C/C(C)=N/OC)CC3)c(Cl)cc21 |
187,034,396 | Cc1nc(N(C)c2cccc(F)n2)c2ccccc2n1 |
187,991,016 | COC(O)=N[C@@H](C)C(O)=NC[C@@]1(O)C2CC(C)[C@H]1CC(S(=O)(=O)c1cc(C(O)=Nc3ccc(F)c(F)c3)ccc1Cl)C2 |
188,243,328 | CCn1nccc(N2C[C@@H](c3ccc(OC)cc3)C(NC(=O)c3ccc(Cl)cc3)C2=O)c1=O |
188,357,741 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
188,576,060 | CCCCN=C(O)COc1ccc(C(=O)c2c(CCCC)oc3ccccc23)cc1 |
188,734,093 | C=C1CCC(n2c(=O)oc3c(C(C)C)cccc32)C(=C)N1 |
188,878,458 | OC(=NC1CCC(C(F)(F)F)CC1)[C@H]1CCNC(C(F)(F)F)C1 |
189,088,324 | COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCCCC(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CNCC(O)=NSC |
189,281,982 | COC(=O)c1ccc(C2CC2)c(SCl)c1 |
191,205,939 | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CI.CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.O=C(O)CI.O=C1CCCCCC1.O=C1CCCCCCO1 |
191,527,948 | Cl.Cl.Cl.Cl.NS(=O)(=O)c1ccc(C[n+]2ccc(-c3ccccc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[O-]C(C[n+]1ccc(-c2ccccc2)cc1)=NCCCOCCOCCCN=C([O-])C[n+]1ccc(-c2ccccc2)cc1.[O-]C(C[n+]1ccc(-c2ccccc2)cc1)=NCCOCCOCCN=C([O-])C[n+]1ccc(-c2ccccc2)cc1.c1ccc(C[n+]2ccc(-c3ccccc3)cc2)cc1.c1ccc(C[n+]2ccc(CCc3cc[n+](Cc4ccccc4)cc3)cc2)cc1 |
192,195,068 | Cc1nc(N2CCC(C)(N3CC[C@H](O)C3)CC2)cc(=O)n1[C@@H]1C=CC[C@H](Cl)C1Cl.Cc1nc(N2CCC(C)(N3CC[C@H](O)C3)CC2)cc(=O)n1[C@H]1CCCC(Cl)=C1Cl |
192,779,335 | CC(c1cc(Cl)cc2cn[nH]c12)C12CCC(O)(CC1)CC2 |
192,670,619 | COCCn1c(Cc2ccc(-c3cccc(Oc4cccc5ccccc45)n3)cc2F)nc2ccc(C(=O)OC)cc21 |
193,393,918 | CCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)(CO)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC... |
193,609,494 | N=C(O)C12CC3CC(CC(CC(=O)C4(NS(=O)(=O)c5cc(Cl)cc(Cl)c5Cl)CCC4)(C3)C1)C2 |
193,715,536 | C=CN1c2ccc(C)cc2Sc2cc(C)ccc21.C=Cc1ccc(N2c3ccc(C)cc3Sc3cc(C)ccc32)cc1.CC(F)(F)c1ccc2c(c1)Sc1cc(C(C)(F)F)ccc1N2c1ccc(C(F)(F)F)cc1.CCN1c2ccc(C)cc2Sc2cc(C)ccc21.CCN1c2ccc(C)cc2Sc2cc(C)ccc21.COCCN1c2ccc(C)cc2Sc2cc(C)ccc21 |
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