CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
92,761,874 | CCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@@H]1C=C[C@H](NC(=O)c2cc(F)ccc2F)C1 |
87,454,680 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)O)S(=O)(=O)c1ccc(/C=N/O)cc1 |
155,398,811 | O=C(CCC(O)Nc1ccc(Br)cc1)NC(=O)NC(=O)c1cc(Br)ccc1O |
157,759,765 | C.[CH].[CH].[CH].[Y].[Y].[Y] |
158,261,470 | C.C.C=C1C(C)C(C)N1C(=O)C(C)(C)C.CC1C(=O)N(C(C)(C)C)C1C.CC1C(NC(=O)C(C)(C)C)C(=O)N1C |
2,207,563 | COC(=O)c1ccccc1NC(=O)NNC(=O)c1ccc(Cl)s1 |
136,157,475 | COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2=O)cc1OC |
27,276,942 | CCOC(=O)C1CCN(Cn2nc(C)c3nc4ccccc4nc32)CC1 |
126,360,271 | CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 |
17,595,844 | O=C(NC1CC1)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 |
169,849,010 | Cc1cncc(C)c1C(=O)OCc1ccccc1 |
170,924,734 | CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](/C(=C/NC(C)(C)C(F)F)NN)c3cccc4ncccc34)cc12 |
26,012,438 | CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O |
23,370,178 | Fc1cc(F)cc(-c2cccnc2)c1 |
167,419,148 | c1ccc(-c2c3ccccc3c(-c3ccc4c(-c5cccc6c5oc5cc(-c7ccc8ccccc8c7)ccc56)cccc4c3)c3ccccc23)cc1 |
90,356,937 | CN1C(=O)[C@H](Cc2cccc(C#N)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 |
70,017,071 | CCCC(F)[Si]1O[Si]O[Si]O[Si]O1 |
158,586,624 | CCC(C)CCCC/C=C/CCCCCCC(C)=O.CCC(C)CCCC/C=C\CCCCCCC(C)=O.CC[C@@H](C)CCCC/C=C/CCCCCCC(C)=O.CC[C@@H](C)CCCC/C=C\CCCCCCC(C)=O.CC[C@H](C)CCCC/C=C/CCCCCCC(C)=O.CC[C@H](C)CCCC/C=C\CCCCCCC(C)=O |
3,269,925 | O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1cccc(Cl)c1Cl |
156,622,720 | CN1CCC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O |
88,831,377 | COC(=O)C(C)(CC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)O |
165,060,074 | C.CC.CCc1nc2ccc(-c3cnc(N4CC(N)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.[C-]#[N+]C1(C(=O)CC2CN(c3ncc(-c4ccc5nc(CC)c(N(C)c6nc(-c7ccc(F)cc7)c(C#N)s6)n5c4)cn3)C2)CC1.[C-]#[N+]C1(C(=O)O)CC1 |
162,150,846 | CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2ccccc2Nc2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.Clc1ccccc1Cl |
135,363,860 | CCCCCCCCCCCCCCCCOC(=O)NC(CCCCN)C(=O)NCCCCCCCC |
155,923,721 | CO[C@H]1C=C[C@@H](S)C=C1 |
89,110,762 | CN1c2ccccc2N(c2ccc3c(-c4nccc5ccccc45)c4cc(N5c6ccccc6N(C)c6ccccc65)ccc4c(-c4ccc5c(c4)CCC=C5)c3c2)c2ccccc21 |
169,675,879 | COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)C2CCC2)cc2cc(C3CC3)nn12 |
777,917 | CC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(N)cc1 |
53,552,272 | c1ccc(-c2nccc(Sc3nc4ncccn4n3)n2)cc1 |
97,168,083 | COC(=O)C[C@H](O)[C@@H]1CCCCN1C(=O)OC(C)(C)C |
161,553,309 | CC(C)(C)O.Cl[Pt].[Na+].[Pt].[Pt].[c-]1[nH+]ccn1-c1cccc2c1[n-]c1c(-n3[c-][nH+]cc3)cccc12.[c-]1[nH+]ccn1-c1cccc2c1[nH]c1c(-n3ccnc3)cccc12.[c-]1[nH+]ccn1-c1cccc2c1[nH]c1c(-n3ccnc3)cccc12 |
157,223,484 | CC(C)Cc1cc(-c2ccccc2)ncc1[Ge](C)(C)C.CC(C)Cc1cc(-c2ccccc2)ncc1[Ge](C)(C)C.CC(C)c1cnc(-c2cccc3c2oc2ccccc23)cc1CC1CCCC1.[Ir].[Ir].c1ccc2c(c1)oc1c(-c3nccc4c3CCCC4)cccc12 |
88,849,231 | CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C=O)N(CCO)C(C=O)CC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC |
28,306,266 | O=S(=O)(c1ccccc1)c1ccc(N2CCCNCC2)c(F)c1 |
89,753,223 | O=Cc1cccnc1-c1cc(-c2ccc(Cl)cc2)c(N2CCOCC2)s1 |
679,237 | Cc1cc(C)c(CO)c(C)c1C=O |
157,868,627 | CCC(=O)NCCc1cccc(OCc2ccccc2)c1.CCC1=NCCc2cc(OCc3ccccc3)ccc21 |
97,647,653 | COc1ccc(/C=C\C(=O)c2ccc(C)o2)c(OC)c1OC |
58,551,159 | CCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2C(N)=C3/C=N/C)ccc1OC |
167,305,950 | CCc1nocc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1F)C(C1CC1)C1CC1 |
88,628,792 | CCCCO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1C(=O)OC)c1csc(N)n1 |
10,016,186 | Cc1ccc(S(=O)(=O)O[C@@H]2CC[S@@+]([O-])C2)cc1 |
86,275,087 | COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc34)n2)cc(OC)c1 |
59,244,967 | CN1CCN(S(=O)(=O)c2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1 |
59,462,777 | Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(C(F)(F)F)nc2)nc2ccnn12 |
97,453,931 | Cc1cc(F)ccc1NC(=O)NCCCN1CCCC[C@H]1CO |
68,267,171 | C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCOC(NC(=O)c2ccccc2)=N1 |
159,950,522 | C.[B][C@@H]1O[C@@]2(COC)COC1C2OP(=C)(O)SC.[B][C@@H]1O[C@@]2(COC)COC1C2OP(=O)(O)OC |
11,606,033 | CC(C)(C)c1ccc(C(c2ccccc2)N2CCN(C(=O)CN(c3ccccc3)c3ccccc3)CC2)cc1 |
153,512,371 | N#Cc1c(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2cc(F)cc(F)c2)cc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21 |
88,841,591 | C=CCO/C(CC(C)(C)C)=N/OC(=O)NC |
143,221,684 | C/C=C\C=C/C(Cl)=C\C.CC.N#Cc1cccc(S(=O)(=O)NCc2cccs2)c1 |
40,914,121 | COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1 |
11,214,253 | CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2-c1ccccc1 |
144,039,108 | FC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(OC2CCCCC2)n1 |
88,940,554 | Oc1ccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5ccc(O)cc5)cc5ccccc5c4-3)CC3(CCC3)C2)cc1 |
118,960,523 | Cc1c(C#N)cc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)cc1Oc1cccc(F)c1 |
124,983,677 | Cc1cn(C)c([C@H]2CCCN(S(=O)(=O)C3CCCCC3)C2)n1 |
162,243,086 | C#CC#CC#C.CCN1CCc2nc(C)[nH]c2C1 |
91,673,914 | Cc1cc(N)ccc1NC(=S)NC(=O)C(C)C |
135,667,658 | O=C1CN2Cc3cc(OCCn4ccnc4)ccc3N=C2N1 |
163,760,829 | O=C1c2cc(N3c4ccccc4Sc4c3ccc3ccccc43)ccc2[C@H]2C=CC(N3C4=C(Sc5ccccc53)c3ccccc3CC4)=CC12 |
145,842,816 | CC(=O)Nc1cccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@@H]3C)s2)c1 |
125,664,750 | Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c1 |
2,539,283 | O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)s1 |
169,769,703 | O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)c(F)c3)cc3cnn(Cc4ccc5ccccc5c4)c23)cc1 |
141,333,697 | CC(C)=CCC/C(C)=C/CC1CNNN(N[N+](=O)[O-])C1 |
53,741,867 | CN(C)CCCC1C(C)(C)Oc2ccc(Cl)cc2C12NC(=O)NC2=O |
58,273,415 | CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)N(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1 |
124,890,974 | COc1cc(Br)c(C(=O)[C@@H]2O[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC |
144,579,796 | NC(=O)[C@@H]1C[C@H](Oc2nc3nc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)CO1 |
145,355,005 | C/C=C\c1c(C)n2c3c(c4c(-c5ccc(N(c6ccc(-c7cccc8c7-c7ccccc7C8)cc6)c6ccc7c8ccccc8c8ccccc8c7c6)cc5)ccc1c42)C=CCC3.CC |
169,809,865 | C=C/C(=C\C=C/C)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cc(-c3cccc4oc5ccc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cc5c34)c3c(c2)oc2ccccc23)n1 |
124,987,795 | O=C1CCCN1CC(=O)N1CC[C@](O)(CN2CCOCC2)C1 |
97,579,489 | Cc1cc(NC(=O)N2CCC[C@H]2C(=O)NCc2ccco2)ccc1F |
51,087,211 | O=C1CNC(=O)N1Cc1ccnc(OCc2ccc3c(c2)OCO3)c1 |
163,470,559 | FC1CCCC(N2C3=C(CC(C4CC=C(C5CCC6C(C5)C5=C(CCCC5)N6C5CCC(C6=NC(C7=CC=CCC7)C7CCC=CC7N6)CC5)CC4)CC3)C3CCC=CC32)C1 |
99,824,154 | O=C(NC[C@@H]1CCCS1)N1CCC([C@@H]2CCCO2)CC1 |
138,556,518 | CN1C(=O)CCC(N2C(=O)c3ccc(CNC(=O)c4ccncc4)cc3C2=O)C1=O |
98,359,911 | CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 |
139,681,715 | NCCOC(=O)[C@@H](N)Cc1ccc(O)cc1 |
137,350,623 | Cc1cncc(-c2ccc3c(c2C)COC3=O)n1 |
19,010,242 | CC(O)(O)NCCCCCCN(O)O |
100,309,194 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 |
170,147,489 | CCCC(C)(C)c1n[nH]nc1C#N |
88,366,796 | CCOC(=O)C(CCCO)(OC(C)OCC)C(=O)OCC |
20,923,112 | COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)Nc1cccc(C)c1C |
87,617,323 | CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2c[nH]c(=O)cc23)cn1 |
140,388,825 | C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N(C)C(=O)[C@H](OC)c2ccccc2)CC[C@@]3(O)[C@H]1C5 |
59,664,468 | Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C2(C)CCC2)cc1 |
5,510,123 | COc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1OC |
88,676,679 | CC(C)O/N=C(/C(=O)NC1C(=O)N2C=C(C(=O)O)CS[C@H]12)c1nsc(N)n1 |
117,888,765 | COc1cc(OCCN2CCOCC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1cccn1C |
159,641,003 | CC(C)(C)OC(=O)N1CCC[C@@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](OS(=O)(=O)c2ccccc2[N+](=O)[O-])C1.O=[N+]([O-])c1ccccc1S(=O)(=O)Cl |
121,365,253 | CC1CNc2cc(C#N)ccc2C1 |
87,056,376 | Cc1noc(C)c1-c1cnc2nc(Oc3ccncc3)n(Cc3ccccc3)c2c1 |
59,011,518 | CC(C)(C)OC(=O)N1CC2CC(N)CC2C1 |
117,660,680 | Cc1ccc(C)c2c1Cc1c(C)ccc(C(C)C)c1OP(Oc1ccc3ccccc3c1-c1c(OP3Oc4c(C(C)C)ccc(C)c4Cc4c(C)ccc(C(C)C)c4O3)ccc3ccccc13)O2 |
161,897,219 | CNC(=O)CCCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OC)n5)c4Cl)cccc32)nc1OC |
124,514,148 | O=C(C[C@H]1CCNC1)N1CCN(c2ccccc2Cl)CC1 |
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