CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,371,682 | CC.CNc1ccc(N2CCCC2)cc1.O=CN1CCC(c2ncnc3cc(N4CCC(F)CC4)ccc23)CC1 |
59,849,850 | O=S(=O)(Nc1cc(Cl)cnc1Oc1cccc(-c2nn[nH]n2)c1)c1ccc(Cl)c(Cl)c1 |
90,065,763 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)-c5cccc7c5c(cc5ccccc57)O6)ccc3-4)cc21 |
69,619,655 | C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
57,443,270 | CC(=O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C |
45,896,344 | O=C(/C=C/c1ccccc1Cl)Nc1cc(-n2cnnn2)ccc1Cl |
68,267,924 | C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(C(=O)NCCC(=O)O)CCC[C@@]23C)C1 |
60,731,230 | O=C(CCc1ccc(Cl)cc1Cl)N1CCCCC1 |
38,606,762 | CCc1ccccc1N1C[C@@H](C(=O)N[C@H](C)Cn2cccn2)CC1=O |
60,177,817 | CN(C)c1ccc(C(=O)N2CCCC2)cc1NC(=O)c1nccnc1C(=O)O |
87,833,644 | O=C(NOCCO)c1cc(/C=N\OC/C=N\O)c(F)c(F)c1Nc1ccc(I)cc1F |
162,185,545 | Brc1ccco1.C(=C/c1ncnc2c1ncn2C1CCCCO1)\c1ccco1.C=Cc1ncnc2c1ncn2C1CCCCO1.CC(=O)O.CC(=O)O.[Ni].[Pd].c1coc(CCc2ncnc3c2ncn3C2CCCCO2)c1.c1nc(CCC2CCCO2)c2ncn(C3CCCCO3)c2n1 |
70,173,431 | COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ccc(C(F)(F)F)cc4)C[C@@H]3C(=O)O)c2c1 |
97,605,635 | C[C@H](c1nnnn1-c1ccccc1)N1CCC(Cn2ccnn2)CC1 |
98,064,564 | CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 |
154,340,066 | C(CCCCC[Sn](C1CC1)(C1CC1)C1CC1)CCCC[Sn](C1CC1)(C1CC1)C1CC1 |
7,589,636 | O=C(Nc1cccs1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl |
129,330,413 | CN1CCN(C(=O)COC2CCCCC2)C[C@@H]1c1ncc[nH]1 |
21,750,140 | Cn1cnc(CC(N)C(=O)OC(=O)CCN)c1 |
171,071,009 | Cc1sc2c(c1C)C(c1ccc(CCCOC3CCN(C(=O)OC(C)(C)C)CC3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 |
134,188,154 | C=C/C=C\c1c(C)c2cc3c4ccccc4n(-c4ccccn4)c3cc2n1-c1ccccn1 |
1,381,431 | Cc1cc(Br)c2c(c1)c(/N=N/C(=O)c1ccccc1O)c(O)n2C |
156,221,156 | CC(=O)Cc1cc(-c2ccc(N3CCN(C(=O)CCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)nc2)ccc1C |
44,425,697 | O=C(OCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1 |
153,497,818 | O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)SC2 |
156,551,206 | CC(C)(C)c1cnn(S)c1 |
56,981,676 | BrOc1cccc2cc[nH]c12 |
130,196,194 | Cc1ccc(C2CCOCC2)c(F)c1 |
68,012,962 | CCC1CN2CCC1CC2C(C)C |
122,478,225 | N#Cc1n[nH]nc1-c1cc(OCC2CCOCC2)cc(C(F)(F)F)c1 |
57,636,132 | CC=CNCCN1CCOCC1 |
24,790,656 | CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1 |
154,326,977 | CCOC(=O)C(C(=O)Cc1ccc(F)cc1[N+](=O)[O-])C(=O)OCC |
95,129,330 | Cc1cc(N[C@H](C)c2ncn[nH]2)nc(-c2cccnc2)n1 |
88,661,949 | CCOC(=O)/N=c1\cc(N2CCCC2)nc(C2(CC)CCCCO2)n1O |
121,005,074 | CC(C)c1ccncc1-c1nc(C(C)(C)C)cs1 |
98,156,957 | O=C1c2ccccc2O[C@@]2(C(=O)Nc3ccccc3)C[C@H]12 |
138,388,175 | CN(C)CCCC1C=CC=C2N=Cc3ccccc3OC21 |
144,504,081 | CC(=O)Cc1cccc(F)c1.CCC/C(=N\C)c1ccc(OC)c(OC)c1 |
1,736,204 | COc1cc(Cl)c(C(=O)/C(=C(/Nc2ccccc2)SC)[N+](=O)[O-])cc1OC |
143,751,822 | C=C(NCC(C)OCc1ccc(Cl)cc1)/C(=C/C(=O)/C(C)=C/C)OC.NC=O |
22,720,072 | O=C(O)COCCCCO |
67,615,264 | CN(C)Cc1cccc(Sc2ccccc2CN)c1 |
88,618,390 | CCC1CC(/C=C/CI)(OC2CCCCO2)C1 |
68,092,595 | CC1(C)c2cc(N3CCN(C4COC4)CC3)c(CN3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 |
143,930,186 | C/N=C(\CCC(NCc1cccnc1)=C1CCC1)c1ccc(Cl)c(Cl)c1 |
9,910,233 | [H]/N=C(\N)c1ccc(-c2ccc(OCCOc3cccc(C(F)F)c3)c(CCC)c2)cc1 |
135,153,250 | COC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1[N+](=O)[O-] |
22,956,636 | CS(=O)(=O)Nc1ccccc1S(=O)(=O)O |
99,741,280 | COc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1OC |
88,727,365 | CCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)[S+](C)[O-] |
83,281,646 | CCCCN(CCc1nc(-c2ccc(Br)cc2)no1)C(=O)c1cccc(F)c1 |
57,641,323 | CCOC(=O)c1c(C)nc2cn(Cc3ccccc3)cc2c1-c1ccc(Cl)cc1Cl |
159,337,570 | C1CCOC1.CC(=O)C1C(=O)CC(C)(C)CC1=O.Cc1nn(-c2ccc(C#N)c(Br)c2)c2c1C(=O)CC(C)(C)C2.Cc1nn(-c2ccc(C(N)=O)c(NC3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2.N#Cc1ccc(F)cc1Br.N#Cc1ccc(NN)cc1Br.NC1CCOCC1.NN |
96,574,967 | O=C(CCO)N1CCC[C@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1 |
159,869,606 | CC(C)c1c(-c2ccccc2)nn(C)c1C(=O)N1CCOCC1.CC1=C(C(C)C)C(c2ccccc2)=NC1.CC1=CCC(C)=C1C(C)C.CC1=NCC(C(F)(F)F)=C1C(C)C.CC1=NCC(C)=C1C(C)C.CC1=NCC(C)=C1C(C)C.CC1=NCC(C)=C1C(C)C.CCC1=NCC(C)=C1C(C)C.CCC1=NCC(CC)=C1C(C)C.Cc1c(C(C)C)c(-c2ccccc2)nn1C.Cc1c(C(C)C)c(-c2ccccc2)nn1C(=O)C1CCN(C)CC1.Cc1c(C(C)C)c(-c2ccccc2)nn1C(C)C.Cc1c(C... |
11,979,246 | O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1 |
143,494,962 | COCCc1nc2cnc3ccccc3c2n1CC1CCCCOCC1 |
69,468,750 | N[C@@H]1CC[C@@H](COc2ccnc3ccc(F)cc23)OC1 |
15,015,231 | CCCCc1nc2ccc(N(CCCC)C(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
92,434,587 | CN(Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(N3CCNC3=O)cc2)C1 |
89,530,185 | CCCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCC |
20,660,918 | CC(C)(C)C/C(=N/c1cc(C(F)(F)F)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl |
139,415,342 | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OCCC(N)C(=O)OCC(CO)CO |
166,579,089 | CCn1nccc1CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1 |
21,616,363 | CCCOCCN1C(=O)COc2cc(F)c(NN)cc21 |
67,834,636 | Cc1cn(CCCNCCc2ccc(Cl)cc2)c(-c2ccccc2)n1 |
58,456,201 | OC1(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C(F)F)c3)s2)CCC1 |
170,599,982 | [O-]/C(=N\c1c[n+](Cc2ccc(Br)cn2)no1)Nc1cncc(C(F)(F)F)c1 |
20,370,929 | Cc1oc(-c2ccccc2)nc1C(=O)NO |
124,844,434 | C[C@H](NC[C@@H]1CCc2ccccc21)[C@]1(C)CCCO1 |
144,602,864 | CC.CCC1(c2cccc3c2-c2nc(C)c(C)n2C2(CCCC2)C3)CC1C |
70,158,112 | CC(C)(C)OC(=O)N1CC=CSc2cc(C(F)(F)F)ccc21 |
143,925,265 | C=C(/N=C(\N=C(/C)Cc1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1)n1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21 |
2,181,095 | O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 |
161,675,540 | Cc1nc(-c2c(C)c(C)c3c(c2C)C(C)(C)c2c(C)c(-c4nc(C)c(-c5nc(C)c(C)c(C)n5)nc4C)c(C)c(C)c2-3)c(C)nc1-c1nc(C)c(C)c(C)n1.Cc1nc(-c2nc(C)c(-c3c(C)c(C)c(C)c(C)c3C)c(C)c2C)c(C)nc1-c1nc(C)c(-c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.Cc1nc(-c2nc(C)c(C)c(C)n2)c(C)nc1-c1nc(C)c(C)c(C)n1.Cc1nc(C)c(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)... |
160,678,778 | CCC(CC)N1C(=O)c2cccc(NN=C(C(=O)OC)C(=S)Nc3ccccc3)c2C1=O.[Cu+2] |
59,172,335 | CCCCNC(=O)/C=C\C(C)=O |
44,624,095 | COc1ccc(-c2cccc3nc(Nc4ccc(C(N)=O)cc4)nn23)cc1 |
46,910,472 | C[C@@H](N)c1nc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)co1 |
1,094,138 | Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCSC3=O)CC2=O)cc1 |
99,835,317 | O=C1Nc2ccccc2CC[C@H]1N1CCC(n2ccnc2)CC1 |
121,295,313 | CC1(C)c2ccncc2-c2cccc(-c3cccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c3)c21 |
59,811,817 | O=c1ccc2nc3c(F)c(F)c(O)c(F)c3oc-2c1 |
69,929,096 | O=C(NCC1CN(c2ccc(C3(CO)CC3)cc2)C(=O)O1)c1cccs1 |
6,498,540 | Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3n3nnnc23)C2CCCCC2)c1 |
98,162,873 | N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 |
134,330,097 | CC(C)c1c(-c2ccncc2)[nH]c2ccc(C3CCN(C4CCN(C)CC4)CC3)cc12 |
145,781,891 | CCCCCCN(CCCCCC)C1CC(C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)[C@@H](C)[C@@]3(O)O[C@H]([C@@H](C)C4OC2(C)C[C@@H]4C)[C@](C)(O)[C@@H](CC)O3)C1O |
68,010,381 | Cc1c2c(c(C)c3c1-c1ccc(N(c4ccccc4)c4ccccc4)cc1C3(C)C)C(C)(C)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2 |
99,620,772 | Cc1cc(C[C@@H](C)NC(=O)N[C@H](C2CCCC2)C(F)(F)F)n[nH]1 |
70,527,848 | CC(C)(C)OC(=O)N1CC(C(=O)OCc2ccccc2)C2(C(=O)c3ccccc3)C(=O)CCCC(=O)[C@@]12C(=O)O.CC(C)[C@@H](N)C(=O)O |
140,325,624 | O=C1OC(S)O1 |
69,480,149 | Cc1c(N)c2c3c(Br)c(cc2n1Cc1ccccc1)C(=O)C(=O)C(C(=O)O)O3 |
118,355,824 | N#Cc1cccc(-n2nc(C(N)=O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1 |
142,194,004 | CC.OCc1ccc(O)c(Cl)n1 |
275,660 | CCSC1=NCCCS1 |
2,424,433 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(-n4nc(C)cc4C)ccc3Cl)CC2)c(C)c1 |
58,152,567 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCN(CCCNC(=O)CN(CCCN)CCCN)C(=O)CCCCCCC/C=C\CCCCCCCC)CCCCC(=O)CN(CCCN)CCCN |
95,129,992 | O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cn[nH]c1 |
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