CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
100,229,418 | CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1Br |
123,794,698 | CC1CCC(C)(CC#N)CC1 |
71,162,303 | CC(=O)CN(c1ccccc1)c1ccccc1C(=O)O |
129,617,833 | NCc1nc(C(=O)NCCN2CCCc3ccccc32)co1 |
100,043,181 | Cc1cc(C)n2nc(CC(=O)N3CCCC[C@@H]3CCn3ccnc3)nc2n1 |
58,590,970 | CC(C)Cc1ccc(-n2ccnc2)c(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC(C)(C)C)c1 |
134,269,213 | S=C(S)N/N=C(\Cc1ccccc1)c1ccccn1 |
169,686,782 | C/C(CC/C=C\c1cn(C)/c(=N\c2ccccc2)n1C)=C1\N(C)c2ccc(C)cc2N1C |
141,166,151 | CC(C)CCN(C(=O)Nc1nccs1)C1CCC(C)CC1 |
95,913,694 | C[C@H]1C[C@@H](NC(C)(C)C)CCN1 |
19,169,915 | CCCOC(=O)Nc1ccccc1C(=O)OC |
59,164,208 | COc1cc2ncc(C#N)c3c2cc1OCCCCCCN(C)Cc1cc(F)c(Cl)cc1N3 |
137,091,318 | CN(C)S(=O)(=O)c1ccc(Nc2nn(C3CCN(CCC(F)(F)F)CC3CC#N)c3cc[nH]c(=O)c23)cc1 |
118,293,712 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1CC=CC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21 |
170,745,667 | COc1cnc2[nH]cc(-c3ccc4c(c3)N([C@H](C)c3ccccc3)C(C)(C)NC4=O)c2c1 |
2,468,287 | COCCNc1nc(-c2ccc[nH]2)cs1 |
143,712,710 | COCCOC1=CCC=C(F)C(C(OC)C2=CN=C3NC=C(c4cccc(NSC)c4)CC23C)=C1F |
164,632,113 | FCC[C@H]1CN(c2nncc3ccccc23)CCO1 |
169,024,246 | Fc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2ccc(CNC3CCC3)cc2)nn1 |
146,489,570 | CC1CC(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=CC=C1c1nc2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2c2c1sc1ccccc12 |
97,105,441 | Cc1cnc2n(c1=O)C[C@@H](C(=O)NCc1nc(-c3ccccc3)no1)CS2 |
141,065,572 | CCCCCCCCC(O)CC(CCCCCCC)NC |
132,000,549 | c1ccc(-c2nc3c(ccc4cc(-c5ccc6ccccc6n5)ccc43)o2)cc1 |
52,940,578 | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O |
164,131,265 | O=C(Nc1csc(-c2cnc(N3CC(CNc4csc(-c5cnc(N6CCC[C@H]6C(F)(F)F)nc5)n4)C[C@H]3C(F)(F)F)nc2)n1)C(F)(F)F |
118,741,362 | Cc1cn2c(=O)c(-c3ccnc(NC4CCOCC4)n3)cnc2s1 |
167,463,678 | COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CCC(CCO)CC5)cccc43)C2=O)cc1 |
87,117,121 | CCCCCCOC(=O)CCCCCCCCCCCCCCCC(CC)C(=O)OCCCCCC |
145,306,855 | COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(cnn4C)c3)cc2Cl)C(C)=O)c1 |
141,244,517 | CCn1c(C)c(C2(c3c(C)n(CC)c4ccccc34)C(=O)Oc3ccccc32)c2ccccc21 |
95,571,065 | CC1CCN(C[C@@H]2CCCN(C(=O)N[C@@H](C)c3nncn3C)C2)CC1 |
136,274,054 | Cc1ccc(-n2[nH]c(C)c(/N=N/c3cc4c(c(-c5cccc(C(=O)O)c5)c3O)CCC4)c2=O)cc1C |
167,444,963 | N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C2CC2)c(OC2CCCC2)cc1Cl |
170,033,676 | c1ccc2c(c1)-c1ccc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5sc5ccccc56)ccc3O4)cc1C21C2CC3CC(C2)CC1C3 |
123,719,542 | Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C)c2c4cccc5cccc(c12)c54)c1cccc2cccc3c21 |
140,705,156 | [C-]#[N+]c1c(-n2c3ccccc3c3cnccc32)c(C#N)c(-n2c3ccccc3c3cnccc32)c(C#N)c1-n1c2ccccc2c2cnccc21 |
134,293,929 | C#C/C=C\c1nc(-c2ccccc2)n(C)c1C |
87,250,965 | Cc1cc(N=C=O)c(Cc2c(N=C=O)cc(C)c(N=C=O)c2C)c(C)c1N=C=O |
126,736,388 | CC(=O)N1CCCC(C)(C)c2ccc(Nc3ccccc3)cc21 |
16,738,139 | CC(C)(C)NC(=O)c1cccc(Cn2ccc3cc(Nc4ncnc5ccn(CCO)c45)ccc32)c1 |
67,991,236 | N#Cc1cc(C#N)cc(Nc2cccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)c1 |
156,292,237 | CC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)NC)c(=O)n4C(C)C)n2)C[C@H](CC)O1 |
118,729,802 | COc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 |
168,405,428 | CC(C)(C)Cc1ccccc1.CC(C)(C)Nc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1 |
123,544,357 | CC1(C)CC[S+]1[O-] |
100,675,725 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 |
142,550,391 | O=C1NC2(CO1)CN(C(=O)OC1CC(OCc3ccc(C(F)(F)F)cc3F)C1)C2 |
118,110,596 | COCC(c1cc(Cl)cc(Cl)c1)N1CC(COc2cc(F)c(C(=O)O)cc2C2CC2)C1 |
39,730,513 | C[C@@H](CC(=O)Nc1ccccc1)n1cncn1 |
150,599,866 | Cn1ccc2c(c1=O)-c1nccc3c1C(=CC2)CN3C(=O)c1ccccc1 |
93,219,507 | C=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 |
124,124,863 | N#CCc1cn(Cl)c2ccccc12 |
25,111,594 | C=C(C)C(O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O |
35,329,160 | Cc1cccnc1NC(=O)[C@@H](C)Oc1ccc(F)cc1F |
75,468,156 | CN(C)S(=O)(=O)c1ccc2nnc(SCC(=O)N3CCCCC3)n2c1 |
59,018,759 | CCC(C)(CC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCOP(=O)(O)O)C(=O)OCCO |
69,575,575 | O=C(Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1Cl)c1ccccc1 |
67,898,189 | CCCSC(CC)CCNC[C@@H](O)COc1ccc(C#N)cc1 |
72,900,493 | CN(CCCn1cccn1)C(=O)CN1C(=O)OC(C)(C)C1=O |
24,964,218 | CNCCc1cccc(-c2ccccc2OC)c1 |
75,486,589 | CC1(C)OB(c2cc(C(=O)O)c(O)cc2Cl)OC1(C)C |
160,672,223 | Cc1ccccc1-c1cccc([S+](C)CC(=O)c2ccc(OC(C)(C)C)cc2)c1 |
169,310,908 | O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(F)nc4)CC3)C2=O)C(=O)N1 |
41,667,463 | CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1OC |
157,689,568 | CC(C)C(Cl)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCl)cc1.CCN(CC)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)CCOC)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCCl)cc2)cc1 |
154,639,847 | CC(C)(C)CCN1C[C@H]2CC(Oc3ccc(-c4ccc(C(F)(F)F)cc4)nn3)C[C@H]2C1 |
69,172,422 | CN1CCC(Oc2cccc3c2C[C@H](N)CO3)C1 |
142,473,074 | Nc1nnc(-c2ccc(-c3ccncn3)cc2)s1 |
124,168,886 | O=S(=O)(Nc1ccnc2cc(C3CC3)nn12)c1ccc(F)cc1 |
156,551,903 | Cc1c(-n2c(=O)c(Br)c(C)n(Cc3ccccc3F)c2=O)c(=O)n(C[C@H](C)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |
126,444,038 | CN(Cc1ccoc1)C(=O)[C@H](Cc1ccccc1)n1cnnn1 |
131,839,645 | COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl |
162,062,228 | C.CO/C(C)=C\C(C)=O.CO/C(C)=C\C(C)=O.CO/C(C)=C\C(C)=O.CO/C(C)=C\C(C)=O.[Co] |
90,001,983 | COCCOCCOCCOc1cc(N)cc(OC)c1 |
56,659,531 | CC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(N)ccc2O1 |
163,807,410 | NC(=O)[C@]1(C2(CCCNC(=O)OCC3c4ccccc4-c4ccccc43)OCCO2)SCC(c2ccccc2)S1 |
125,884,525 | C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC |
160,697,328 | CI.C[Si](C)(C)C#N.Cl.Cn1cc(C2CCCCC2)c2ccc(C#N)nc21.Cn1cc(C2CCCCC2)c2ccc[n+]([O-])c21.O=C1CCCCC1.On1cccc2c(C3CCCCC3)cnc1-2.[HH].[H][H].[Na+].[Na+].[Pd].c1cnc2[nH]cc(C3CCCCC3)c2c1.c1cnc2[nH]cc(C3CCCCC3)c2c1.c1cnc2[nH]ccc2c1 |
145,125,600 | CC.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C(=N/c2ccccc2)/N=C/N)cc1C(F)(F)F |
11,755,487 | C/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC1OC1(C)CCC1OC1(C)C |
3,372,186 | CCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)ncn2)cc1 |
51,118,786 | Cc1ncc(CN(C)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)s1 |
139,373,822 | C[C@H](NC1CCC(N)CC1)C(F)F |
59,437,370 | C=CCc1ccc(Br)cc1[N+](=O)[O-] |
818,652 | CNC[C@H](O)COc1ccc(C)cc1C |
160,563,310 | O=C(O)/C=C/C=C/C(=O)O.O=C(O)/C=C\C=C/C(=O)O |
145,842,254 | C/C(=N\c1ccc(C(F)(F)F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)[n-]1.Cl[Fe+]Cl |
54,156,525 | CNC(=O)C(N)(SC)c1cccc(C(=O)c2ccccc2)c1 |
122,414,426 | CC(C)(C)c1ccc2c(c1)c1ccc(-c3ccc4c(c3)c3cc(C(C)(C)C)ccc3n4-c3cccc(C#N)c3C#N)cc1n2-c1ccccc1 |
134,252,261 | CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCN5CCN(CCCN)CC5)CC[C@]4(C)C3CC[C@@]21C |
155,324,636 | O=C1c2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2CN1c1ccccc1 |
24,190,432 | Cc1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)cc(N)nc2n1 |
3,172,018 | CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCc3ccco3)cc2c1 |
94,068,049 | C[C@@H]1CN(c2ccc(CNC(=O)Nc3ccccn3)cn2)CCO1 |
143,269,211 | C/C=C\C(=C/CC)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(C)c3ccccc3)cc2)cc1.C=CC=C.CC.CC |
59,630,503 | Cl[Si](Cl)(Cl)CCCn1ccnn1 |
1,176,158 | Cc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1nc(C(C)(C)C)cs1 |
155,037,915 | CC(NCc1ccc(Cl)c(Cl)c1)=C(C#N)C#N |
140,778,436 | C[C@H]1C[C@@H](n2c(Cc3cscn3)nc3cnc4ccc(C#N)cc4c32)CCO1 |
143,502,883 | CCOc1cccc2c1N(CC(C)CN1CCCN(Cc3ccccc3Cl)CC1)CC2C(C)=O |
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