CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,369,235 | CNc1ncc2cc(-c3ccc(F)c(NSc4cc(Cl)cnc4OC)c3F)c(C)nc2n1 |
100,608,130 | S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1c1ccc(OC2CCCC2)cc1 |
162,718,595 | COC(=O)c1cc(-c2ccsc2)nc2ccccc12 |
118,733,173 | CCOc1ccc(-n2cc(COC(=O)/C=C/C=C/c3ccc4c(c3)OCO4)nn2)cc1 |
136,071,171 | CC(=NO)c1cnc(NC(=O)/C(=N/O[C@@H]2CCOC2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1 |
13,396,118 | COc1ccccc1C1CCCC1 |
86,599,351 | Cc1ccc(S(=O)(=O)OCC2Cc3cc(-c4ccccc4)cc(-c4cccc(C)c4)c3O2)cc1 |
139,869,033 | C/C=C/CCc1ccc(-c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)cc1F |
156,250,328 | NC(c1cc(Cl)c(Cl)cc1OC(=O)C(F)(F)F)C1CCN(S(=O)(=O)N2CCCC2)CC1 |
92,572,486 | O=C(Cc1ccccc1Cl)N1CCC[C@H](c2nnc(-c3ccccn3)o2)C1 |
167,546,075 | CC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)Nc1ccc(F)c(F)c1.CC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O.CN(C(=O)[C@@H]1C[C@H](O)CN1)c1ccc(F)c(F)c1.CN(C(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)c1ccc(F)c(F)c1.Cc1cc(C)c(C#N)c(N2C[C@@H](O)C[C@H]2C(=O)N(C)c2ccc(F)c(F)c2)n1 |
142,433,647 | O=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCc1cn2ccccc2n1 |
9,060,686 | COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3cc(C)on3)C2=O)cc1 |
141,454,678 | CCC1CCC(Sc2cc(C(F)(F)F)ccc2C#N)CC1 |
161,580,543 | CC[N+](CC)=c1ccc2c(-c3ccc(S(=O)(=O)CCCOCCOCCOCCN=[N+]=[N-])cc3S(=O)(=O)[O-])c3ccc(C)cc3oc-2c1.CC[N+](CC)=c1ccc2c(-c3ccc(S(=O)(=O)Cl)cc3S(=O)(=O)[O-])c3ccc(C)cc3oc-2c1.[N-]=[N+]=NCCOCCOCCOCCN |
154,242,764 | NCC(O)COC1(C=O)C=CC=CC1 |
140,805,183 | CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccccc4-c4nc(-c5ccccc5)c5c(n4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c3cc21 |
117,723,206 | Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2cc(C(F)(F)F)c(Cl)cn2)c1 |
59,404,729 | COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCC(=O)O)cc2)C1 |
15,956,540 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)c2ccccc2C1=O |
163,515,891 | CCC(=O)[C@H](C)N(C[C@H]1CC(C)(C)O1)C(C)=O |
143,208,200 | CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(C4=CCC(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)C=C4)nc3n2)CC1 |
87,640,666 | CCCCCCOC(=O)C(Br)C(Br)C(=O)OCCCCCC |
134,517,647 | C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C(C)C |
67,845,870 | O=C1CC2COCC(C1)N2Cc1ccc(F)cc1 |
88,763,427 | CN(C)CCCCCCCCCCCCCCCCCCCCC(N)=O |
67,217,711 | O=C1NCCC2CCC=CC12 |
210,153 | CCN(CC)CC(=O)Nc1ccc(Oc2ccccc2)cc1C |
9,116,528 | O=C(NCC(F)(F)F)c1coc2ccccc2c1=O |
129,089,293 | C=C(C)Nc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=C)CC)CC5)c4c3n2)cn1 |
67,826,566 | CCCCCCCCCc1cc(N(c2cc(CC)c(CCCCCCCC)c(CCCCCCCCC)c2)N(c2ccccc2)c2ccccc2)cc(CC)c1CCCCCCCC |
10,919,476 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3csc(C)n3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
158,728,268 | CCOC(=O)C1(C(=O)OCC)CC2CCCC(C2)C1.NC1CC2CCCC(C1)C2 |
89,010,295 | [H]/N=N/c1ccccc1C=O |
63,694,022 | CNCC(=O)N(C)CCCN(C)C |
156,815,329 | COC(=O)c1cc(Br)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1 |
169,262,292 | CCc1cncc([N+](=O)[O-])c1N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1 |
88,823,443 | NC(=O)ONC(=O)N(c1ccccc1)c1nc2ccccc2s1 |
143,660,122 | CCC(CCNCc1ccccc1)NC(=O)c1ccccc1N1CCN(C)CC1 |
56,672,644 | CCn1cc(C(NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 |
137,208,612 | CCc1ccc(C#CC2CC2)cc1C1(C2CCC(OC)CC2)N=C(C)/C(=N\C)N1 |
12,529,424 | O=C1CCCCC1=C1SCCCS1 |
22,864,672 | CC(Cl)NCC[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1 |
866,081 | Cc1cc(Cl)nc(SCc2ccccc2)n1 |
132,106,660 | CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3ccc(Cl)cc3)c3cn(C45CCN(CC4)CC5)nn3)cc12 |
93,135,794 | COc1ccccc1Oc1c(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)c(C)nn1-c1ccc(Cl)cc1 |
69,043,461 | CCc1cc(-c2nc(-c3cc(C)c(OCC(O)C(O)C(Oc4c(C)cc(-c5noc(-c6cc(CC)nc(N(C)C)c6)n5)cc4CC)C(O)CO)c(CC)c3)no2)cc(N(C)C)n1 |
142,927,874 | CC1(C)OP1N |
161,974,756 | C.C.O=[p+]1oc2ccccc2c2ccccc21 |
156,565,597 | CC1C(C)C2c3ccccc3C1N2C(C)C |
170,639,933 | COc1ccc2c(c1)N(CC(=O)Nc1n[nH]c(-c3ccccn3)n1)C(=O)CS2 |
167,502,689 | CCN(S)CC(C)NC |
61,325,541 | CN(C)CCCNCC(C)(C)C |
97,991,198 | CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)=C(C#N)[C@H]1c1ccc(Cl)cc1 |
159,636,763 | C.C.C=C.O=C=O.O=S=O |
142,543,940 | N#Cc1ccc2c3ccccc3n(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3ccccc3C(F)(F)F)c2c1 |
101,275,281 | CCCCCCCC/C=C/C(O)CN |
167,452,484 | CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=CC(NC(=O)CC(C)(C)C)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C |
156,963,128 | CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C |
2,838,841 | O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 |
88,333,566 | COc1cc2c(cc1OC)=C(N(c1ccccc1)C(O)c1ccccc1)N(Cl)CN=2 |
94,572,931 | NC(=O)[C@@H](NC(=O)c1cc(Cl)c[nH]1)c1ccccc1 |
10,284,318 | COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](C)N)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 |
59,134,227 | CC(C)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C(C)C)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O |
69,831,266 | CC(C)C(C)CC[C@H](NC(=O)Oc1cc[nH]c1)C(=O)N(C)C1C(=O)COC1C(N)=O |
23,300,384 | CCCCCCn1c(=O)c(OCC(C)CCC)c(OCCCC)c2ccc(N)cc21 |
11,289,826 | O=C(Br)C(Br)CCBr |
154,286,527 | Cc1ccnc(N)c1C(F)(F)F |
8,648,796 | Cc1cc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c(C)n1Cc1ccco1 |
68,668,223 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCOc2ccc(CC(C)(C)C)cc21 |
157,604,244 | C=C(C)OC.CC(=O)CN.CC(=O)OC(C)(C)C.CC(C)C.CC1CC1.CCC.CCC(C)=O.CCOC(=O)CC.CN(C)C.CS(=O)(=O)C1CC1 |
154,612,559 | CCCCCC1(C)C2=C3C(c4ccccc4)=CC(=O)OC3CCN2c2ccccc21 |
100,014,037 | CC1CCN(c2ccc([C@H](C)NC(=O)c3ccccc3NS(C)(=O)=O)cc2)CC1 |
90,320,411 | C=C1C(C)C2OC1(C)CC(C)C(C)C=C=C(C)C(CC)OC(=O)C2C |
52,503,229 | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@H](O)c2ccc3c(c2)OCO3)CC1 |
25,276,668 | Cc1ccccc1N1CCN(C(=O)c2cn(Cc3c(F)cccc3F)nn2)[C@@H](C)C1 |
100,392,330 | CC(C)CSc1nnc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 |
57,652,753 | COc1ccc([C@H]2[C@H](NC(=O)c3cc(OC)ccc3OC)C2(C)C)cc1 |
88,748,513 | Cc1ccccc1N[N+]1(C(=S)Nc2cccc(Cl)c2)C=NCC1 |
71,030,741 | CC1C=Cc2c(c3c(n2C2=CCC(c4nc5sc(-c6ccc(-n7c8c(c9c7CCC=C9)C=CCC8)s6)nc5s4)S2)CCC=C3)C1 |
135,666,435 | O=c1[nH]c2ccccc2c(O)c1/N=N/c1ccc(Cl)cc1 |
68,111,025 | Cc1cc(SCc2cc(CN3CCOCC3)cc(OCC(C)C)c2)ccc1OCC(=O)O |
97,321,234 | CC(C)On1nnc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc21 |
139,956,579 | CCCCCCN(CCCCCC)COC(=O)c1ccc(C(=O)OCN(CCCCCC)CCCCCC)cc1 |
125,929,462 | O=[N+]([O-])c1ccc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c([N+](=O)[O-])c1 |
134,415,885 | CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@H](C)[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1 |
154,977,121 | C=N/C(=C\c1c(C)nc([C@@H](C)O)n1C1CCC(CC#N)CC1)NC |
158,659,418 | C1CO1.CC.CC.CC(C)c1ccccc1.CC1CO1.CC1CO1.COC1OC1C.COc1ccc(C)cc1.COc1ccccc1.COc1ccccc1C.c1ccc(OCC2CO2)cc1 |
92,744,961 | CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1cccc(Cl)c1C)C2=O |
138,512,940 | CCOC(=O)C1(C(=O)OCC)CC(/C=C/C2Sc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)=C/C(=C/C=c2/sc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c43)C1 |
156,288,087 | CN(C)CCNC(=O)c1ccc(NC(=O)CCCCC(=O)N2Cc3ccccc3-c3nnn(CCCNC(=O)[C@@H](N)Cc4ccc(O)c(I)c4)c3-c3ccccc32)cn1 |
136,510,812 | Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccc4cc(NOc5ccc(N)cc5)ccc4c3O)cc2C)ccc1/N=N/c1ccccc1 |
19,865,025 | COC(=O)C1CCC(C)(c2ccc(O)cc2)CC1 |
153,850,866 | FC(Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)C(F)(Cl)Cl |
125,083,995 | Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)cc1 |
125,895,876 | COc1cc(/C=N\NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1cccc2ccccc12 |
21,150,615 | CC(C)C(C)SC(N)=O |
58,610,897 | c1ccc(C(OP(Oc2cccnc2)Oc2cccnc2)(c2ccccc2)c2ccccc2OP(Oc2cccnc2)Oc2cccnc2)cc1 |
23,074,421 | COC(Cc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1C)C(=O)O |
139,476,706 | CCS(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32 |
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