CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
89,127,341 | CCOP(=S)(OCC)Oc1cc(C)nc(C)n1 |
18,609,093 | CCC1CCC(CCc2ccc(-c3ccc(C#N)cn3)cc2)CC1 |
134,443,231 | NC(=O)c1ccc(C2CCNCC2)nc1-c1ccc(C(O)c2ccc(/C=C/C(=O)Cl)cc2)cc1 |
90,047,899 | CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)NCCc1ccc(O)cc1 |
89,524,309 | COc1ccc(CO[C@H]2CC(C)(C)Cc3nc(C4CCN(c5ncc(C(O)CC(C)C)cn5)CC4)c([C@@H](F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1 |
87,134,746 | NC(=O)C1=C/C=C/C=C/C=C/C=C\C=C\C=C\C=C/O\N=N\1 |
125,787,121 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 |
139,472,443 | Clc1cc(-c2n[nH]c3ccc(-c4nnc(C5CCCN(Cc6ccncn6)C5)o4)cc23)ccn1 |
138,739,828 | CCC[C@@H]1CCN(C2CCC2)C[C@H]1CCC1CN(C2CCC2)C[C@H](C)[C@@H]1CCC |
94,505,360 | CCC[C@H](O)Cc1ccc(Br)cc1F |
137,354,946 | C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(=O)Nc1ccccn1)CC2=O |
129,277,587 | Cc1cc2c(nc1N1CCC(Oc3cccc(C#N)c3)CC1)[C@@H](C)N(C)C2=O |
59,158,454 | O=C(NCCc1ncc[nH]1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3 |
169,981,238 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N(CCCCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1 |
166,758,750 | C/C=C/C(=O)OCCCCCCCCCCOP(=O)(OCCCCCCCCCCOC(=O)/C=C/C)OP(=O)(O)O |
118,724,570 | COc1ccc(NC(=O)CSc2nc3nc(N4CCCCC4)ccc3[nH]2)cc1OC |
124,455,903 | O=C(CSCc1cccc(Cl)c1)N/N=C\c1cccc([N+](=O)[O-])c1 |
138,565,562 | C=C/C(=C\C=C(/C)c1ccc(P)cc1)c1ccc(P)cc1 |
67,284,416 | CC(C)CC1CN(C(=O)O)CCc2cc(O)c(CO)cc21 |
59,923,189 | CCC(CC(CC(C)(C)C(=O)ON=Cc1c2ccccc2cc2ccccc12)C(=O)OCCCCO)C(=O)OCC1CO1 |
28,901,939 | O=c1[nH]nc(-c2ccc3c(c2)CCCC3)c2ccccc12 |
72,706,256 | COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCOC(C)(C)C4)cnc32)cc1 |
53,302,274 | CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O |
10,134,443 | O=C(N/N=C(/c1ccccc1)c1ccco1)c1ccccc1Nc1ccccc1 |
141,308,260 | CC(C)(C(N)=O)c1ccccc1Nc1c(Cl)cccc1Cl |
141,502,893 | CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 |
91,802,125 | CCCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 |
135,123,770 | CCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)NC(C)(C)C(=O)O)ccc2C)S(O)(O)c2ccccc2O1 |
130,200,238 | O=C1NC(=O)C(C(=O)Nc2cnc(=O)[nH]c2)C(=O)N1 |
95,074,933 | CCOC(=O)c1c(C)c(CCC(=O)NC[C@@H](C)c2ccccc2)n(C)c1C |
99,788,216 | CCOc1cc2c(cc1CNc1cccc(C(=O)N3CCC[C@H]3CO)n1)O[C@@H](C)C2 |
170,634,501 | COc1c(-c2cc3cc(C(=O)Nc4cc(NC(=O)CN5CCCC5(C)C)cnc4C)cnc3[nH]2)cnn1C |
100,669,143 | CC(C)Oc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1 |
89,070,533 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(C)=O |
87,676,758 | Br.Br.CC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[Zr+2] |
169,926,847 | CC(F)OCc1nocc1C(C)(C)C |
57,865,110 | c1ccc(-c2cc(-c3nnc(-c4ccc5ccc6cccnc6c5n4)o3)cc(-c3nnc(-c4ccc5ccc6cccnc6c5n4)o3)c2)cc1 |
144,572,711 | CNC(=O)/C=C/C1N=C(c2ccc(Cl)cc2)c2ccc(N3CCCC3)cc2CC1C |
160,789,225 | C.C.C=C.CC(C)C(=O)OC1CCCC1.CC(C)C1CCCCC1.CC(C)NS(=O)(=O)C1CC1.CC(C)ON=C1c2ccccc2-c2ccccc21 |
168,763,414 | C#Cn1cccc1.CN1[CH]N(c2[c-]c(Oc3cc[c-]c(-c4[c-]c(-c5[c-]ccc(-c6ccncc6)c5)ccn4)c3)ccc2)C=C1.[Pt+4].[Pt] |
5,946,597 | CCCc1c(C(=O)N/N=C\c2cc(OC)ccc2OC)nnn1-c1nonc1N |
160,170,780 | CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1.CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(C(C)F)sc34)[nH]c2c1.Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCCC5)cc34)[nH]c2c1.O=c1[nH]c2cc3nc(-c4ccc(-c5ccncc5)cc4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccccc1 |
129,048,265 | CC(O)C(C)C(CC(F)(F)F)OC(=O)c1ccccc1 |
86,682,936 | COC(=O)c1c(C2CC2)nc2cc(Cl)c(Cl)cc2c1-c1ccccc1 |
2,001,231 | CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC |
99,715,176 | NC(=O)[C@H]1CC[C@H](CNC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)O1 |
89,137,201 | C=C[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C |
142,483,507 | CC(C)(C)N1CCN(c2nc3ccc(C=O)cc3s2)CC1.CNc1cccc(-c2nncn2C(C)C)n1 |
27,274,818 | CCN(CC)c1ccc2cc3ccc(N)cc3[n+](-c3ccccc3)c2c1 |
125,329,715 | CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(CO)cc1)[C@@H](CCCNC(N)=O)C(N)=O |
9,920,608 | O=C(O)c1ccc(NC2CCC2)cc1 |
89,922,456 | COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CC[C@@H](NC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1 |
157,551,493 | Cc1nc(-c2ccc(Nc3cc(Cc4cc5n(n4)CCOC5)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)sc1C.Cc1nc(-c2ccc(Nc3cc(Cc4cc5n(n4)CCOC5)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)sc1C.Cc1nc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)sc1C.Nc1cc2n(n1)CCOC2 |
160,708,168 | Cc1ccc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc1OCCNCCc1ccc(Br)cc1.[H][H].[H][H] |
45,982,555 | C=CCN(Cc1nccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(OC)c1 |
160,530,218 | NC(N)=O.O=C1C=CN=N1.O=C1C=CN=N1 |
8,057,510 | CC(C)NC(=O)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CC1CC1 |
131,805,569 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
15,234,581 | COC(=O)C1=C(C)NC(CC(=O)N2CCN(C3C4CCCC3CN(C(C)=O)C4)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl |
126,431,909 | CN(CCC[C@H]1CCCO1)C(=O)c1nc2ccccc2[nH]1 |
160,090,814 | NC(=O)C(C(=O)Nc1ccccc1)n1cccc1 |
165,055,794 | CCOc1ccc2ncc(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C)c4)c3)n2n1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccc(CCC(C)C)nn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccc(OC(C)C)nn34)c2)ccc1CN1CCN(C)CC1 |
25,741,532 | O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)c(Cl)cc1Cl |
16,419,646 | C#CCSc1nc2ccccc2c2nc(-c3ccncc3)nn12 |
124,308,338 | Cc1cccc(NC(=O)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)c1 |
160,142,534 | CCOc1cccc2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)[nH]c12.COc1cccc2cc(-c3nc(C4CCN(C(=O)c5ccsc5)CC4)n4ccnc(N)c34)[nH]c12.Nc1nccn2c(C3CCN(C(=O)c4ccsc4)CC3)nc(-c3ccc4cn[nH]c4c3)c12 |
70,215,265 | Cc1ccc(C(=O)N2CCC(C)(O)CC2)c(F)c1 |
22,864,969 | CC(=O)OCCC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 |
10,733,659 | O=C1CC2(C(=O)N1)C(=O)N(c1ccccc1)C(=O)c1cccn12 |
163,752,432 | CC1CCC2=C(N1)C(=O)OC(C1C=CC(N3C=CNC3)=NN1)N2 |
9,398,306 | COCCn1c(SCc2nc3ccccc3o2)nnc1-c1ccc(Cl)cc1 |
163,938,977 | CNc1c(Nc2ccc(-n3cnc(C)n3)c(OC)c2)cc(C#CCOC)nc1N(C)F |
140,011,475 | Fc1ccc(/C=C/c2nc(COCCCCOCc3coc(/C=C/c4ccc(F)cc4F)n3)co2)c(F)c1 |
68,190,760 | COc1ccc2c(c1)CC(C(=O)N1CCC[C@@H](CN3CCC(c4coc5ccccc45)CC3)C1)N2 |
13,503,413 | COc1ccc(C(CC(=O)Nc2ccc(C#N)cc2)c2ccc(OC)cc2)cc1 |
129,118,089 | CC(C)(CCOC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)SSCOCCCCO |
145,803,650 | CCc1ccc([Tl](OC(C)=O)O[Cl+3]([O-])([O-])[O-])cc1 |
159,499,120 | CCCCCCCCCCCCCCCCC(Cl)C(=O)Oc1ccccc1.[Cr] |
70,562,107 | COc1cccc(Cl)c1Oc1ccc(Cl)cc1 |
54,000,528 | O=C(O)CCCC=CC[C@@H]1[C@@H](N2CCCCC2)[C@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1 |
168,196,637 | C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCCCCCCNC(=O)c3cccc(-c4ccc5c(N6CCOC[C@H]6C)nc(N6CCOC[C@H]6C)nc5n4)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N |
67,457,890 | O=C(O)N1CCC(N2CCc3cc(F)ccc3C2)CC1 |
143,544,929 | C=C(C)/C(Cc1ccccc1)=C(/C)c1ccccc1C.C=CC.CCCNCCC.CF.Cc1ccccc1 |
96,951,655 | CC(=O)Nc1ccc(NC(=O)N2[C@H](C)C[C@H]3CCCC[C@@H]32)c(Cl)c1 |
1,621,328 | CC[C@@H](OC(=O)CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)c1ccccc1 |
153,510,636 | c1ccc(-c2cc3c(c4ccccc24)c2ccc4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5c5ccccc5c4c2n3-c2ccc3ccccc3c2)cc1 |
52,549,169 | CN(C(=O)[C@H]1Cc2ccccc2O1)c1ccc([N+](=O)[O-])cc1 |
167,610,183 | C.CCc1ccc(C(F)(F)F)c(Cl)c1 |
130,307,572 | C=C(C)C(=O)N1CCCC1c1ccccc1 |
139,519,175 | Cc1ccc(N(c2cccc(C(C)(C)C)c2)c2cccc(C(C)(C)C)c2)cc1 |
159,621,193 | C[C@H]1OCC[C@]2(c3cc(N)ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]12.C[C@H]1OCC[C@]2(c3cc(N)ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]12.C[C@H]1OCC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(N)SC[C@H]12.C[C@H]1OCC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]12 |
147,325,403 | Sc1ccccc1.[Re] |
87,379,020 | Clc1nc(Cl)c2c(-c3ccc4c(c3)OCO4)csc2n1 |
125,168,337 | NS(=O)(=O)C[C@H]1CCN(C(=O)c2scc3c2CCCC3)C1 |
132,208,904 | C=NC(CCC(=O)OC)C1CCC2C3C(=O)/C(=C/C)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C |
7,872,561 | CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cc1ccccc1 |
142,394,974 | CCS(=O)(=O)c1ccc(C(NC(=O)OC(C)(C)C)C(=O)OC)cc1 |
142,614,331 | Cc1ccc(CCCO)c(OC[C@@H]2CO2)c1 |
71,641,105 | Cc1nccnc1N(C)[C@H]1CCCNC1 |
168,171,951 | C=C(NCC(C)C)C(C)C.[H][H] |
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