CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
154,643,656 | CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COCN(C)C(=O)CN)O1 |
28,306,256 | C[C@H]1CN(c2ccc([N+](=O)[O-])c3cc(C(C)(C)C)[nH]c23)C[C@H](C)O1 |
44,616,160 | CCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 |
53,708,504 | CCC(CC)(C(=O)O)C(=O)OC(CC1CCCO1)C1CC2CCC1C2 |
140,204,123 | C/C=C(/C(=O)OCC(C)C)c1ccc(F)cc1 |
143,575,785 | CS/C(C(=O)NCc1ccccc1)=C(C)\N=C\NC(N)=O.c1ccccc1 |
145,129,387 | CCCCCCCCc1cc(-n2nc3ccccc3n2)c(O)c([C@@](C)(c2ccccc2)I(C)C)c1 |
145,764,851 | c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5ccc6c(c5c5ccc7ccccc7c54)Oc4ccccc4C64c5ccccc5-c5ccccc54)cc3)cc2)cc1 |
66,876,801 | CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3cc(-c4ccncc4)nn23)cn1 |
140,685,085 | CC(=O)N1C2CCC(C3CNN(CC4(C)COC4)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C |
156,978,969 | CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
146,226,905 | c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc3c(c2)c2ccccc2n3-c2ccccc2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1 |
45,204,442 | O=C(c1ccc(C2CCCN2)s1)N1CCN(C(=O)N2CCOCC2)CC1 |
159,789,770 | NC(=O)N(Cc1cccnc1)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 |
45,081,790 | COC(=O)c1cnccc1C(=O)Cl |
89,859,083 | C=CC(=O)N1C(C)(C)CC(C(CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C(=O)C=C)C(C)(C)C2)CC1(C)C |
25,580,688 | Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C |
71,062,920 | CCC1(CC(=O)O)CCc2cc(O)ccc2C1=O |
67,935,306 | COc1ccc(/C(=C\C2(/C=C(/c3ccc(N(C)C)cc3)c3ccc(OC)c(OC)c3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C)cc2)cc1OC |
88,856,972 | CC(C)(C)c1ccc(SNc2ccc(Cl)cc2C(=O)c2cnccn2)cc1 |
144,608,607 | CC(=O)N[C@@H](C)c1cc(C2CC(COc3ccc4c(c3)CCN(c3ncc(F)cn3)C4)C2)no1 |
98,456,633 | N#CC1=C[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1 |
143,656,793 | CC/C=C(/C#Cc1ccccc1)NC.CS |
4,323,599 | CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)c1cccc(C)c1 |
44,420,044 | Cc1ccc(NC(=O)N2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 |
69,915,761 | O=C(c1ccc(OCCCC2CCCN2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)C1CC1 |
57,105,840 | CC(N)NCCCN |
138,560,149 | CN(C)CCC(OCc1cccc(NC(=O)c2ccccc2N(C)C)c1)c1cccs1 |
170,033,181 | C=Nc1c(SCC)ccc2c1CCC2 |
42,584,895 | COC(=O)c1sccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(C)cc3)no2)c1=O |
140,148,549 | FC(F)(F)C(Cl)(Cl)CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl |
163,484,921 | CC(CCN)C1=CC(Cl)=C(Cl)CC1C |
124,867,987 | Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)C[C@@H]2C)c1 |
42,394,255 | CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccccc3OC(F)F)C2)CC1 |
8,500,361 | CCOc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 |
167,359,590 | Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccccc4-c4ccccc4)c4cc(N(c5ccccc5C)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc2c43)cc1 |
88,457,875 | [H]/N=N/n1cccc1.[Po] |
89,922,621 | COc1ccc2cc(F)ccc2c1COS(C)(=O)=O |
58,106,313 | c1ccc(-c2nc3cc(-c4ccc5ccccc5c4)ccc3n2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1 |
157,513,994 | CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc3n2-c2ccc(-c3ccccc3)cc2-c2ccccc2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc3n2-c2ccc(-c3ccccc3)cc2-c2ccccc2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5ccccn5)c4)cccc3n2-c2ccc(-c3c... |
89,862,538 | c1ccc(-c2cnc3c4cc5c(cc4n(-c4ccccn4)c3c2)sc2ccccc25)cc1 |
118,562,085 | COc1cccc(CC2=C(C(=O)NCc3ccc(C(=O)O)cc3)CCCC2)c1 |
165,065,070 | C#Cc1ccc2c(c1)-c1ccccc1C2.C#Cc1ccc2c(c1)-c1ccccc1C2.C#Cc1ccc2c(c1)Cc1ccccc1-2.C#Cc1ccc2c(c1)Cc1ccccc1-2.C#Cc1cccc2c1Cc1ccccc1-2.C#Cc1cccc2c1Cc1ccccc1-2.[Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CCCC[PH+](c2cc... |
146,618,789 | CS(N)(=O)(NC(O)Nc1c2c(nc3c1CCC31CC1)CCC2)c1scc2c1CCCC2 |
88,287,935 | CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CO)NC1=O |
126,393,690 | COC(=O)c1ccc(Cn2cc(/C=N\NC(=O)c3ccc(C)cc3)c3ccccc32)o1 |
25,591,519 | COc1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)nc2)N2CCOCC2)cc1 |
17,022,635 | Cn1cc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cn1 |
95,056,096 | CCc1ccc(N2CC[C@@H](C(=O)NCc3cc(C)ccc3C)C2=O)cc1 |
163,655,159 | CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)C(C)(C)c3c-4ccc4ccc5ccccc5c34)cc21 |
100,762,497 | C[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1ccccc1F)S(C)(=O)=O |
144,035,125 | COc1cc(OCc2ccc(C(F)(F)F)cn2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)[nH]1 |
87,470,549 | C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
142,812,816 | O=C(Nc1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4C5)cc3[nH]2)cc1)C1C=CC(Cl)=CC1Cl |
124,793,176 | O=C(c1ccncc1)N1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@@H]21 |
20,799,254 | O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1 |
139,856,793 | CCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1 |
158,772,406 | C.C.C.Cc1ccc(-c2cc3c4cc5ccc(-c6ccccc6)cc5cc4n(C)c3c[n+]2C)c(C)c1.Cc1ccccc1-c1cc2c3cc4ccc(-c5ccccc5)cc4cc3n(C)c2c[n+]1C.Cc1ccccc1-c1cc2c3cc4ccc(C5CCCCC5)cc4cc3n(C)c2c[n+]1C |
90,465,020 | O=C1CCCc2c(OCC3CCCN3C(=O)O)cccc21 |
42,563,072 | COc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc(OC)c1OC |
125,470,086 | C[C@H](C#N)CCCCCCCC(=O)O |
20,163,187 | CC(c1ccc(Cl)cc1)c1cc(Cl)cc([N+](=O)[O-])c1N |
10,097,937 | CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C(C)(C)c3ccccc3)c2)N2CCNCC2)cc1 |
50,965,937 | CSc1nnc(CC2CCN(CC(C)(C)C)CC2)n1C |
121,322,007 | CCOCCN1CCN(C2=NC3(NCc4ccc(CNCCCNC5CCCCC5)cc4)C(C)C3C(NC(=O)CO)=C2)CC1 |
160,255,504 | CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(Cn4ccc(C(C)(C)C)n4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12 |
132,171,328 | CCCCCCCCC(C)Cc1csc(-c2c(F)c(F)c(-c3cc(CC(C)C)cs3)c3nsnc23)c1 |
1,712,862 | CC(C)/C(C=O)=C(\NC1CCCCC1)c1ccccc1 |
68,361,971 | C=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OC)c(F)c4F)cc3)C(F)=C2F)CC1 |
169,705,123 | Cc1ccc(C(NC(=O)CC2CCCN2C)C(F)(F)F)cc1 |
97,496,902 | CC(C)[C@H](NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1 |
41,083,557 | Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nnc2N2CCCCC2)cc1 |
162,377,016 | N#Cc1cc2c(cn1)CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C2 |
67,239,928 | CNC1(C(F)(F)F)CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1 |
58,371,151 | CCCCOc1ccc(N2c3ccc(C)cc3Oc3cc(C)ccc32)cc1 |
97,049,903 | CCCCC[C@@H](C=O)[C@](O)(CC)C(=O)CC |
160,908,885 | Cc1ccc(-c2ccc3cc(C#Cc4cc(F)c(N=C=S)c(F)c4)ccc3c2)cc1 |
56,707,450 | COc1cc(C)ccc1OCc1cc(C(=O)NCCc2cnc[nH]2)no1 |
19,602,675 | COC(=O)COc1ccc(N2CCC(CNC3CCNCC3)CC2)cc1 |
153,055,443 | [B]N([B])c1cc(N([B])[B])cc(N(C)C)c1 |
88,744,435 | Cc1c2c(cc(C(C)C)c1C(=O)CF)C(C)(C)CC2 |
17,102,676 | Cc1sc(NC(=O)c2cccc3c(Cl)cccc23)c(C#N)c1C |
90,323,452 | CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1 |
136,016,216 | O=C(NCCc1ccccc1)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1 |
153,828,108 | Cc1cc(C)c(S(=O)(=O)N=[N+]=[N-])cc1C |
159,525,393 | BrCc1ccccc1.C.C.CC(=O)c1ccccc1O.Nc1cc(-c2oc3ccccc3c(=O)c2O)ccc1O.O=C(/C=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1O.O=Cc1ccc(O)c([N+](=O)[O-])c1.O=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.O=c1c(O)c(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)oc2ccccc12.[B].[B]B([B])[B].[B][B].[B][B][B].[Ba+2].[H-].[H][H].[Na+].[OH-].[OH-] |
81,631,542 | CCCNCC1C2CCCC21 |
126,658,059 | CC(C)(C)c1c(N)c(N)c(I)c(N)c1N |
165,872,957 | SCc1ccncc1Br |
155,132,696 | Cc1cc(Oc2c(C)cc(C(=O)N[C@H](C)C(=O)N3[C@H](C4(C)C=C(Cl)C(F)=CC4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1 |
138,693,248 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(F)(F)OCCCOCCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1 |
67,035,471 | CCCCCC#C[Si](C)(C)c1ccc([Si](C)(C)/C=C/c2ccccc2Cl)cc1 |
11,598,591 | COc1ccc2ccc(NC/C(=C\c3ccc(C(=O)NO)cc3)COc3cccc4ccccc34)cc2c1 |
125,967,467 | O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1cc2cc([N+](=O)[O-])ccc2o1 |
140,188,378 | Oc1cc(Oc2ccccc2)cc(Oc2ccccc2)c1CCl |
122,522,116 | CC1CC(C)C(=O)N(N)C1=O |
129,283,863 | O=C(O)Oc1cc2n(n1)CCOC2 |
88,415,913 | CCC1/C=C(/C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(c3ccc4ccccc4c3)C(OC)C2)C(C)C(O)CC1=O |
4,068,390 | O=C(COc1ccccc1)Oc1nc2ccccc2o1 |
58,549,386 | COC1CC[C@]2(CNCC2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)c2sc(C)nc21 |
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