CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
58,461,662 | C[C@@H](/C=C/C=C/[C@@H]1C[C@@H]1[C@@H](O)CCCCO)CC#C[Si](C)(C)C |
93,344,024 | CNC(=O)[C@@H]1C[C@@H]1C(=O)O |
2,701,977 | C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCc2cccs2)C1=O |
126,313,834 | CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCC(N)=O)c(Br)c2)cc1C(C)C |
155,436,745 | [N-]=[N+]=Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1 |
124,489,358 | CNC[C@H]1CCN(S(=O)(=O)c2cccc(Br)c2)C1 |
87,851,673 | [H]/N=C(\N)[N+](C)(C)C(CCCCC)C(=O)O |
169,108,924 | CC(C)(C)OC(=O)[C@@H](Cc1cccc(NS(=O)(=O)c2cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 |
57,721,263 | COC(=O)CCCCc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC |
59,556,960 | CC1C(=O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 |
141,532,242 | Cc1cccc(S(=O)(=O)c2nc3[nH]ccc3nc2CNCSN2CCC(NC(=O)OC(C)(C)C)C2)c1 |
13,599,184 | COc1cccc2c1SC(=O)CN(C1CCCC1)C2=O |
58,579,497 | COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1CO |
22,271,615 | CC(C)(O)CONC(=O)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl |
56,746,874 | Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCc1ccccn1)C2 |
125,621,415 | O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 |
71,165,841 | CC[C@H]1O[C@@H](C(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O |
125,804,645 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1 |
134,791,307 | Cc1noc(C)c1[S+](=O)([O-])N1CCn2c(nnc2-c2ccncc2)C1 |
89,329,122 | CC1CCCCCC(N)CCCC1C |
167,683,016 | O[SiH2]O[SiH](O)O[SiH3].O[Si](O)O.O[Si]1O[SiH2]O[SiH]2O[Si](O1)O[SiH](O[SiH3])O2.[Y].[Y].[Y] |
9,619,287 | COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)c2ccccc2)c(C(F)(F)F)nn1C |
46,283,237 | COc1cccc(CNC(=O)c2ccc(Cn3c(=O)c(=O)[nH]c4cccnc43)cc2)c1OC |
141,534,306 | COc1ccc(CN2CCN(CC(=O)c3ccccc3OC(=O)N3CCCCC3)CC2)cc1 |
99,934,800 | CCOC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@@H](C)C3)C2=O)cc1 |
97,172,286 | CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)C1 |
155,480,571 | CCc1ncc(/C=N/C)c(C)n1 |
70,882,806 | CC(C)(C)CC(CO)(C(O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C |
144,396,851 | C=C1N=C(C)C(C)=C(C)N1.CC.CC |
144,662,780 | CCC1=CC=CC(C)(S)N=C1 |
40,164,677 | C[C@@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)C[C@H](C)O1 |
86,708,911 | CCOC(=O)CN1CCCN(c2ccccc2)S1(=O)=O |
67,721,853 | CCc1cccc(C(=O)c2cccc(CC)c2O)c1O |
118,474,021 | CCCCP(CCCC)NS(=O)(=O)c1ccc(Br)cc1 |
122,524,902 | C=C[C@@H](CC(=O)OC)c1ccc(OCc2cccc(CN3CCc4sccc4C3)c2)cc1 |
125,103,397 | CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 |
68,977,849 | CN(C)c1ccncc1.N#CBr |
142,906,331 | C=C/C=C\C=C/C.CN |
68,333,931 | CC(C)(CCc1cccc(CN)n1)[Si](C)(C)O |
39,082,662 | Cn1ccnc1SCc1cccc(C(=O)NC2CCCC2)c1 |
70,890,060 | COC(=O)c1cc(-c2ccccn2)on1 |
148,974,560 | O=C(/C=C/C(=O)N1CCN(c2cccc(Br)c2)CC1)c1ccc(C2CCCCC2)cc1 |
155,317,597 | CN1CC2CC(n3cc(-c4ccc5c(c4Oc4ccc(F)cc4)CCC(C)(C)N5C(=O)O)cn3)CC2C1 |
167,030,872 | C/C=C1/CCC2C(CCC3(C)C2CC[C@]3(O)C(=O)CBr)C1(C)CC/C=C(\C)N1CCCC1 |
70,830,242 | CCC(=O)c1cc(-c2ccccc2)nn1C |
142,493,510 | O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCCN(c2ccc(N3CCCC(O)C3)cc2)C1=O |
148,171,932 | Cn1ncc([N+](=O)[O-])c1[C@]1(F)CC[C@@H](CC(=O)C(F)(F)F)[C@H](O)CC1 |
157,880,940 | C.C.C.CC(=O)[C@@H]1CCCN1.CCOC(=O)C[C@@H](C(=O)N1CCCC1C(=O)Cc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)sc2n1)c1ccccc1.CCOC(=O)Cl.CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1cn2cc(Br)sc2n1)c1ccccc1.CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1.CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(C)=O)c1ccccc1.CCOC... |
157,362,986 | C[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCCCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(CC4CCCCC4)ncc3Cl)cc2C1=O.Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)OC(C)(C)C)C2.Cc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3)n1.Cc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OC(C)(C)C)C3)n1 |
77,082,755 | Cn1c(=O)c(C(=O)N(CCCO)Cc2ccncc2)cc2ccccc21 |
145,071,327 | CCc1c(C2=CC=C(OC)CC2)sc(-c2c#cc(N(c3ccc(-c4sc(C5=CCC(OC)C=C5)c(CC)c4CC)cc3)c3ccc(-c4sc(-c5ccc(OC)cc5)c(CC)c4CC)cc3)cc2)c1CC |
160,918,466 | CC1(C)OB(c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3COCC[Si](C)(C)C)OC1(C)C.Cc1c(-c2cccnc2)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.Cc1c(-c2cccnc2)cncc1-c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2COCC[Si](C)(C)C.Cc1c(Br)cncc1-c1cccnc1.Cc1c(Br)cncc1-c1cccnc1.Cc1c(Br)cncc1Br.OB(O)c1cccnc1 |
95,045,825 | Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)[C@@H]1COCCO1 |
153,502,374 | [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Sc3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7cc(C#N)ccc76)ccc54)cc31)c1cccnc1-2 |
100,314,249 | CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 |
1,305,958 | O=C(CCc1ccccc1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 |
2,077,903 | CC(=O)Nc1ccccc1OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 |
57,620,048 | CNC(=O)COc1ccc(OO)cc1 |
67,160,828 | COC(=O)c1ccnc(NC(C)=O)n1 |
50,981,110 | CC(C)N(CCC(N)=O)Cc1cc2ccccc2o1 |
98,105,778 | O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 |
157,193,129 | Cc1cc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCC(F)(F)C5)cn4)c3C)c2C)ncc1CN1CCC(F)(F)C1 |
9,966,902 | COc1cc2c(cc1OC)C(=O)C(F)(CC1CCN(C)CC1)C2 |
16,048,843 | Nc1ccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc2c1 |
145,758,464 | [C-]#[N+]c1ccc2c(CCCCO)c(Cn3c(=O)n(C4CCN(C(=O)OC)CC4)c4ccncc43)ncc2c1 |
97,567,356 | CS[C@H](CO)[C@H](C)Nc1ncnc2ccsc12 |
97,879,637 | COCc1noc(CN[C@H](C)[C@H]2COc3ccccc32)n1 |
124,512,748 | CC1(C)CC[C@@](O)(c2ccccc2)C1 |
51,951,327 | C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2nnnn2-c2ccccc2)C1=O |
22,846,586 | CC(=O)N1C(=O)/C(=C/c2cn(C(=O)OCc3ccccc3)c3ccccc23)NC(=O)[C@@H]1CC(C)C |
125,071,924 | Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(Cl)c3)Oc3ccc(C)cc32)cc1 |
98,175,883 | [H]/N=c1/c2c(ncn1CCCC)OC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1 |
88,864,429 | [C-]#[N+]c1cc(I)c(C)c(C)n1 |
163,943,260 | CC(C)n1nnc2sc3ccc(-c4cccc5nc(-c6ccccc6-c6ccccc6)n(-c6ccccc6)c45)cc3c21 |
46,127,625 | Cc1c(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1 |
99,853,877 | C[S@@+]([O-])Cc1cc(NCc2cccc(F)c2F)ccc1Cl |
145,246,964 | O=C(Cc1ccccc1)Nc1cncc(C23C=c4c(-c5cc6c(-c7ccc(F)cc7)ccnc6[nH]5)n[nH]c4=C[C@H]2C3)c1 |
137,081,985 | C=CCC1SC(CO)OC1n1c(=O)sc2c(=O)[nH]c(N)nc21 |
56,995,200 | Cc1cc(CC(C)(C)COC(=O)Nc2ccc(Cc3ccc(NC(=O)OCC(C)(C)Cc4cc(C)c(O)c(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1O |
145,138,576 | C=CC1=C(C(=C)F)C(C2CCCN2)OCC1 |
155,305,688 | c1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)c3ccccc3c3ccccc23)cc1 |
165,357,890 | CC1(C)CC(O)CC(C)(c2ccccc2)C1 |
90,241,719 | O=C(NCCO)C(Nc1cc(Nc2cnn(CCO)c2)ncc1Cl)c1ccccc1 |
135,950,023 | COCCCn1c(C)cc(C2=NN/C(=N/C(C)(C)C)SC2)c1C |
134,530,756 | [C-]#[N+]C([N+]#[C-])=c1s/c(=C/c2ccc(-c3ccc4c(c3)c3ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccc9c%10cc(-c%11ccc(/C=c%12\s/c(=C(/C#N)[N+]#[C-])n(CC)c%12=O)s%11)ccc%10n(CC)c9c8)nc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)cc3n4CC)s2)c(=O)n1CC |
168,286,829 | C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCOC4)c3)c2n1)c1cc(F)ccc1F |
148,393,862 | CC(C)COC(C)C(=O)CC1=NN=C(c2ccccn2)C1 |
139,432,003 | Cc1ncc(C#N)c(-n2cccn2)c1C(N)=O |
171,081,104 | COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(CCOCCOCCOC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc12 |
156,313,365 | CC(COCC(=O)NC1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F |
71,817,527 | Cc1ccc(-c2c3c(nc4ncnn24)-c2ccccc2C(=O)C3=O)cc1 |
163,650,276 | NCCC1CCCCCC/C=C\CC2CC#CC21 |
140,525,974 | CN(C)CCN1CCC[C@H](Cn2c(CN(C)C3CCCc4cccnc43)nc3ccccc32)C1 |
162,027,934 | CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CC1CC1.CC(C)(C)C#Cc1ccccn1.CC(C)(C)C#Cc1cccs1.CC(C)(C)N1CCC1=O.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccco1.Cc1ccc(C#CC(C)(C)C)c(F)c1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(C#CC(C)(C)C)c1 |
64,253,508 | O=C(O)C1CN(C(=O)CC2CCCCC2)C1 |
124,826,103 | C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(N)=O)c1 |
58,516,791 | O=C(c1ccc(C#Cc2ccnc3[nH]ccc23)cc1)C1CC1 |
90,670,545 | CCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2 |
17,087,605 | Cc1ccc(NC(=O)NCCCCc2ccccc2)cc1F |
152,601 | NS(=O)(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 |
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