CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
117,850,986 | COc1ccc(F)cc1-c1cc(NC(=O)Nc2ccncc2)ncn1 |
144,345,194 | CC(=O)N(c1ccc(C(=O)O)c(O)c1)C(CCCCO)N1C(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C(c2cccc(Cl)c2F)[C@@H]1C |
21,353,578 | COc1ccc2c(=O)cc(-c3nc(C)no3)[nH]c2c1 |
125,933,010 | CCOc1cc(/C=C(\C#N)C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1C |
162,027,925 | CC(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12.CC(C)NC(=O)c1cc(Cl)cc2[nH]ncc12.COC(=O)C1CCN(c2cc(Cl)cc3[nH]ncc23)CC1.CS(=O)(=O)N1C2CCC1CN(c1cc(Cl)cc3[nH]ncc13)C2.Clc1cc(N2CCC(c3ncc[nH]3)CC2)c2cn[nH]c2c1 |
99,825,699 | CCn1nccc1CN1CCC[C@H]1Cn1ccnc1 |
166,080,383 | CC(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1 |
54,312,480 | OCCN1CCC(=C2c3ccccc3C=Cc3ccc(I)cc32)CC1 |
138,632,452 | O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)Cc3cc(F)cc(F)c3)(C1)C2 |
167,672,371 | CC(C)(C)OC(=O)N1CCC2CCN(c3ccc(N)cc3)CC2C1.CN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Cl)n3)C2)C1=O.CN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(N5CCC6CCN(C(=O)OC(C)(C)C)CC6C5)cc4)n3)C2)C1=O.CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCC6CCN(C(=O)OC(C)(C)C)CC6C5)cc4)n3)C2)C1=O |
140,451,183 | COC(=O)C(C)(C)C1C=CC(C2CC2)=CC1=O |
159,722,225 | C/C(=C\COC(C)C)CCCC(C)C.CC(C)=CCC/C(C)=C/CCC(C)(O)CCC(C)C.CC(C)=CCC/C(C)=C/COC(C)C.CC(C)=CCC/C(C)=C/COC(C)C.CC(C)CCCC(C)CCCC(C)(O)CCC(C)C.CC(C)CCCC(C)CCOC(C)C.CC(C)CCCC(C)CCOC(C)C |
161,156,325 | CCCCCCC(F)(F)C(CC[C@@H]1[C@@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.CCCCCCC(F)(F)C(CC[C@@H]1[C@@H](C/C=C\CCCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C |
129,424,443 | C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)c1ccco1 |
166,626,566 | CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1ccncn1)C=C2C |
136,013,939 | COC(=O)c1ccc2c(=O)[nH]c(CN3CCc4ccccc43)nc2c1 |
153,349,623 | Cc1ccc(SC2OC(CN)C(OCc3ccccc3)C(F)C2N)cc1 |
71,974,214 | NC(=O)c1cnc(N2CCc3c(F)ccc(F)c3C2)c(Cl)c1 |
87,165,364 | COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccncc3)c2)cc1 |
920,364 | CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@](O)(c2ccccc2)C1 |
168,987,738 | O=S1(=O)OC[C@H]2CC3(CCN21)OCCO3 |
4,854,249 | COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC |
160,647,821 | CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cc1cc(C)c(C)[cH-]1.Cl.Cl.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1 |
144,802,204 | CN1CCC(N(C)C(=O)c2ccc(/N=C(N)/N=c3\[nH]cccc3N3CCC(O)(c4cccc(Cl)c4)CC3)cc2)CC1 |
137,365,059 | CC[C@H]1C(=O)[C@H]2[C@@H]3CC[C@H](C(C)CCC(=O)O)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |
36,989,854 | O=C(CCn1nc(-c2cccs2)oc1=O)OCc1ccc(C(=O)N2CCCC2)cc1 |
139,701,284 | CCCCC(=O)Nc1cc(SC(C)C(=O)OC(C)C)c(Cl)cc1F |
58,273,900 | c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c4ccccc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccccc34)cc2)cc1 |
141,457,085 | CCCC(C)CCCOC(=O)C1Oc2ccccc2OC1C(=O)OCCCC(C)CCC |
4,017,384 | O=C(CSc1nnc2c(Cl)cc(Cl)cn12)c1c[nH]c2ccccc12 |
125,837,672 | N#C/C(=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1 |
92,199,823 | CCOC(=O)C[C@](C)(C#N)OC(C)=O |
59,657,582 | O=C1Nc2ccc(Br)cc2C12CCNCC2 |
134,422,879 | NCC(=O)N1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 |
71,610,431 | CCn1c(=O)nc(Nc2ccc(Oc3cc(C(=O)O)c(-c4ccccc4)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O |
67,685,453 | Cc1cc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)OCOC(=O)OC(C)C)[C@H]3[C@]2(NC(=O)OC(C)(C)C)C(=O)OCOC(=O)OC(C)C)ccc1F |
170,515,893 | c1ccc(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3c4ccccc4n(-c4cccc5c4c4ccccc4n5-c4ccccc4)c23)cc1 |
125,588,231 | Cc1cc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1Br |
167,014,704 | Cc1cnc(Cl)nc1Nc1cccc2c1NCC2 |
145,471,947 | CC.CC.CN1C=CC2=C(C1)CN(C)CC2 |
155,646,719 | [C-]#[N+]c1cccc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1 |
124,530,121 | COc1ccc(OC)c(NC(=O)CSc2nc3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3s2)c1 |
129,294,967 | O=S(=O)(NC1CCCC1)C(F)(F)C(F)(F)F |
167,611,206 | Clc1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1cccc2oc3ccccc3c12.c1ccc(-c2ccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cccc5oc6ccccc6c45)n3)cc2)cc1 |
344,890 | C=CC(C)(C)C(=O)OCC |
71,290,134 | CCO[C@@H](C(C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CC7(C)COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]12C)OC)C(C)(C)O |
47,095,466 | Cc1ccc(CSc2cccc[n+]2[O-])cc1 |
87,785,975 | C1=Cc2ccccc2CN1.CCCS(=O)(=O)O |
8,149,391 | CCOC(=O)C1CCN(Cc2nc3sc(C)c(C[C@@H](C)CC)c3c(=O)[nH]2)CC1 |
68,889,682 | C=Cc1ccc(C(=O)NC(CCC)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2cccnc2)cc1 |
139,637,847 | CCCC=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 |
169,995,592 | CNn1cc(CCN2CC(COC)C2)c(C(F)(F)F)cc1=O |
40,008,574 | O=C(/C=C/c1cccnc1)Nc1ccc(C(=O)NCC(F)(F)F)cc1 |
158,318,366 | O=C(O)CCC(O)=c1c(=O)cc(-c2cc(F)cc(F)c2F)n2ncnc12 |
129,674,041 | CC(=O)C(=O)OOC(=O)C(N)CCCCN |
164,052,428 | Cc1ccccc1CNC(=O)C1CC(F)(F)CN1C(=O)[C@@H](O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C |
126,143,950 | Cc1ccc(OCCCn2cc(/C=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)cc1 |
57,915,926 | Cc1c(C(=O)Cn2c(=O)n([C@H]3CCCC[C@H]3C)c3c4cc[nH]c4ncc32)cnn1-c1ccccc1 |
117,891,648 | NC(=O)c1ccc(NC(=O)c2cncc(-c3cccnc3)n2)cc1 |
59,854,801 | CC(C)c1ccc2cnoc2c1 |
155,758,120 | C=C1C[C@H]2C=Nc3cc(OCc4cccc(C(=O)O)c4)c(OC)cc3C(=O)N2C1 |
156,795,978 | CC(C)(C)OC(=O)NC1(COC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1 |
67,001,498 | COc1ccc(CN[C@@H]2CCC[C@@]2(C)O)cc1 |
806,864 | CCOc1ccc(CN2CCN(C(=O)c3cccnc3)CC2)cc1 |
163,819,846 | C1=CCOC1.C1CCC1.C1CCOC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCOCC1 |
88,103,969 | NCCCN(CCN)CCN.NCCN(CCN)CCN |
54,434,867 | CN[C@@H](CC(C)C)C(=O)OC(=O)OC(C)(C)C |
88,498,523 | CC(C)=C[Si]C(c1ccccc1)(c1ccccc1)n1ccnc1.c1ccc(B(c2ccccc2)c2ccccc2)cc1 |
88,279,615 | O=C1C/S(=C(\OC2CCN(c3ccccn3)C2)c2ccccc2)C(=O)N1 |
96,522,316 | CCN(C(=O)CCc1ncc(-c2ccc(C)cc2)o1)[C@H](COC)Cc1ccccc1 |
129,568,589 | Cc1c(CN2CCOC[C@@](O)(CNC(=O)c3ccccn3)C2)[nH]c2ccccc12 |
69,814,681 | O=C(O)c1ccc2c(c1)nc(NCc1ccc3ccccc3c1)n2C1CCCCCC1 |
68,759,783 | CN1CCN(CCOc2ccc(O)c(Cl)c2)CC1 |
276,471 | COc1cccc(CN(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1 |
168,805,453 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(c3)oc3ccccc34)cc2-c2ccccc2)cc1 |
52,411,792 | CC[C@]1(c2ccc(NC(=O)c3ccccc3OCCOC)cc2)CCC(=O)NC1=O |
2,037,385 | O=C(Oc1ccc2c(c1)O/C(=C/c1ccncc1)C2=O)c1ccc(Br)cc1 |
89,103,205 | NC(C(=O)O)[C@@H]1CCCCC1O |
58,386,376 | COc1ccc2c(c1)CCN(C1CCN(c3ncnc(C(=O)N4CCc5cc(F)ccc54)c3C)CC1)C(=O)N2 |
158,210,630 | c1ccc(-c2nc(-c3ccccc3)n(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)n(-c3ccc4c5ccccc5n(-c5cccc(-n6c7ccccc7c7c6ccc6c8ccccc8n(-c8ccccc8)c67)c5)c4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)n(-c3cccc4c5ccccc5n(-c5cccc(-n6c7ccccc7c7c6ccc6c8ccccc8n(-c8ccccc8)c67)c5)c34)n2)cc1... |
11,193,175 | CC(c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1 |
68,283,708 | CC(C)(C)[Si](C)(C)OC[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1 |
53,958,136 | C=C(C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 |
136,950,788 | CC(C)(C)OC(=O)CCN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O |
132,147,238 | CCCCCCCCC(NC(C)=O)C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CCCCCCCC)C(=O)N[C@@H](CC(=O)O)C(N)=O |
140,883,156 | Nc1nc(Cl)nc2c1c(I)cn2C1COC1 |
71,163,952 | CN(C)C(=O)C1Cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc2N1 |
163,257,477 | CCOC(=O)c1cc(Cl)ncc1C(=O)O |
23,199,500 | COC(=O)CCC1NC(=O)C1CCO[Si](C)(C)C(C)(C)C |
24,208,983 | CCC(CC)Nc1cc(-c2cccs2)nc2ccccc12 |
57,810,328 | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(C)n3)ccnc2cc1OCCCN1CCOCC1 |
68,664,953 | C=C(c1ncn(C2CCCCN(Cc3ccc(C(=O)OCC)o3)C2=O)c1-c1ccccc1)N1CCN(C(=O)O)C[C@H]1Cc1ccccc1 |
64,047,620 | O=C(O)c1ccc([N+](=O)[O-])cc1Nc1ccc(Cl)cc1 |
18,539,061 | C=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1 |
18,072,301 | O=C(NCc1ccccc1Cl)C1CCCN1 |
90,399,060 | CC(C)OC(=O)[C@H](C)NSC[C@@H]1NC(=O)NC1=O |
166,533,441 | CC.CCN(C)CC1CC(C)N1.[H][H] |
40,461,310 | CC(C)c1ccc([C@]2(C)O[C@@H](COC(N)=O)CS2)cc1 |
144,823,723 | O=c1[nH]c2nc(=O)n([C@@H]3O[C@H](CO)C(O)C3O)cc2cc1F |
118,255,173 | [H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCS(=O)(=O)c3ccccc3)cc2)no1 |
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