CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
7,172,927 | Cc1cc(C)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1 |
100,107,365 | COc1ccc([C@H]2CC(N)=NN2c2ccc(Cl)cc2Cl)cc1OC |
17,473,466 | COc1ccc(OCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 |
124,641,859 | COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O |
90,138,324 | Cc1ccc2c(n1)oc1c(-c3ncccc3-c3cccc(C4CCCC4)c3)c(C)ccc12 |
68,880,348 | Cc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CCC3CCCCN3)C[C@H]2C(=O)c2ccccc2)c1C |
154,270,396 | [H]/N=C(\N=C(N)N)N(c1ccc(I)cc1)C(C)C |
21,710,440 | COc1ccc(C(=O)NC2=CC=C3C(=CN(C)CC3(C)C)C2)cc1C(F)(F)F |
166,596,534 | CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2ccc(N3CC(c4ccccc4)C3)cc2o1 |
141,228,127 | N#CCN(Cc1ccccc1)c1cccs1 |
143,547,431 | CC.CC.CC.O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 |
101,306,722 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O |
90,216,341 | CS(=O)(=O)OCC(O)CCC1CN(c2ccc3c(c2)NC(=O)CO3)C(=O)O1 |
16,300,204 | CCC(=O)c1ccc(OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 |
168,294,671 | O=C(N[C@@H]1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1)C1CC1 |
164,085,457 | CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1sc(C(C)(C)C)nc1CO.CNS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)Cc2c(C(C)C)cc(-c3ccc(Cl)c(Cl)c3)cc2C(C)C)c(CO)c1.CNS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)Cc2c(C(C)C)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2C(C)C)cc1CO |
41,328,171 | Cc1ccc(-n2cnnc2SCC(=O)N[C@H](C)c2cccc3ccccc23)cc1Cl |
157,154,207 | CCOC(=O)c1cnc(N2Cc3cccnc3C2)nc1NCc1ccc(OC)c(Cl)c1.CCOC(=O)c1cnc([S+](C)[O-])nc1NCc1ccc(OC)c(Cl)c1.c1cnc2c(c1)CNC2 |
100,327,341 | CSc1ccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 |
142,028,075 | O=C(NOC1CCCCO1)C(O)c1cscc1SN1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1 |
135,334,838 | NC(=O)C1CN(CCC(F)(F)CCNC(=O)c2cc(-c3cccs3)on2)C1 |
125,442,350 | O=C(NCCc1nc2ccc(F)cc2[nH]1)N1CCCC[C@H]1CCO |
164,760,702 | N#Cc1ccc(COc2cccc(N3CCC4(CC3)CC4c3nc4nc(C(=O)O)sc4n3CC3CCO3)n2)c(F)c1 |
67,497,536 | CCNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)N(Cc1cccnc1)C(=O)O |
144,693,841 | CNCC=O.CNc1nn(C)c2cccc(Cl)c12 |
57,472,239 | Nc1cccc(Cl)c1CNc1nc(N2CCC[C@@H]2CO)nc2n[nH]nc12 |
68,990,395 | COCCNC(=O)c1[nH]ncc1NC(=O)c1cccc(NC(C)=O)c1 |
50,810,400 | CS(=O)(=O)N(Cc1ccccc1)c1ccc2sc(C(=O)NC3CCCCC3)cc2c1 |
164,540,509 | CC(C)C(CO)C(C)(C)C(C)(C)CCNC(=O)CCO.CC(C)CCOC(C)(C)CCOCc1cn(CCOC(C)(C)COC(C)(C)CC(=O)C(C)C)nn1 |
168,234,150 | CCn1nc(C(F)F)c(C2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)n1 |
118,912,718 | NCC1O[C@H](O[C@@H](CO)C(N)C[C@@H](N)COC2O[C@H](CO)[C@@H](O)C(N)[C@H]2O)C(N)C[C@@H]1O |
158,846,994 | CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21 |
161,714,713 | CC(C)(CO)NC(=O)CC(c1cccc(F)c1)c1cccc(F)c1.O=C(Cl)CC(c1cccc(F)c1)c1cccc(F)c1 |
156,577,222 | c1ccc2c(c1)-c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3-n3c4ccccc4c4ccccc43)ccc1C21C2CC3CC(C2)CC1C3 |
110,128,361 | CN1CCCN([C@H]2CCN(C(=O)Cc3cccs3)CC[C@@H]2O)CC1 |
71,825,977 | Cc1ccc2c(-c3cc4c(CNC(C)C)cnc(C)c4o3)cc(=O)oc2c1C |
146,252,637 | CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3cccc(Cl)c3)CC1)NC2=O |
168,398,356 | c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2nc3ccccc3nc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1.c1ccc(-c2cccc3sc4ccc(-c5nc6ccccc6nc5-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)cc4c23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)cc1 |
143,560,240 | CN(C)C/C=C/C(=O)Nc1cc2cnc(Nc3ccc(F)c(Cl)c3)nc2cc1O[C@H]1CCOC1 |
170,232,926 | Cc1c2ccccc2c(C)c2c1c1c3c(ccc4c5c(C6CCCC6)cccc5n2c43)cc[n+]1C |
10,148,991 | CC/C=C/OC(C)=O |
167,032,711 | c1ccc(C2N=C(c3ccc4ccccc4c3)N=C(c3ccc4c(c3)oc3cccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c34)N2)cc1 |
156,462,986 | CCCC1(CC)c2c(C(=O)N3CCC(C)CC3)cnn2CCC1C1CCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)CC1 |
21,931,232 | CCCOCCCCC1CCN(S(=O)(=O)C2(C(=O)O)CCOCC2)CC1 |
59,844,947 | Brc1ccc(-c2nnc(-c3ccccc3)n2-c2ccncc2)cc1 |
83,289,830 | O=C(Nc1ccc2c(c1)cc(C(=O)NCCN1CCOCC1)n2Cc1ccccc1)c1ccccc1F |
41,069,170 | COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(C5CCCC5)C(=O)[C@@H]24)O3)cc(OC)c1OC |
141,588,243 | CC[C@H](Cc1cccc(CO)c1)c1cc(O)c(Cc2ccc([C@@](O)(CO)C3CC3)s2)c(=O)o1 |
156,638,126 | CC(C)CC1=CCc2ccc3c(c21)CCC3.[CH].[CH].[CH].[CH].[CH].[CH]1C=CC=C1.[Hf] |
70,389,965 | Cc1cc2c(s1)CCC(CN[C@@H]1CC[C@@H](Oc3ccc(C(=O)O)cc3)[C@@H]1O)C2=O |
166,986,443 | CCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(/C(N)=N/O)CCC1 |
68,969,188 | CCCCN1CCC(Oc2ccc(-c3nc4cc(OC)ccc4n3C)cc2)CC1 |
24,985,002 | NC[C@@H]1CNc2cccc(-c3ccc(Cl)cc3Cl)c2O1 |
10,831,270 | Oc1c(Br)cc(Oc2ccccc2)cc1Br |
71,218,949 | CS(=O)(=O)C1C=C(c2cnc3[nH]ccc3c2)C=CC1 |
37,924,269 | CCOc1ccccc1[C@H]1Nc2ccc(Br)cc2[C@H]2OCCC[C@@H]12 |
171,345,448 | Cc1nc2ccc(Br)cc2c(=O)n1/C=C/c1cccc(F)c1 |
117,784,157 | CCC(COCC(CC)(COC(=O)NCCCCCCOC#N)COC(=O)NCCCCCCOC#N)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O |
41,165,403 | CC[C@@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccccc1 |
147,430,617 | Cc1cccc(O[C@H]2C[C@H]3C[C@@H]4CC4(C2)N3C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1 |
87,368,045 | O=C(O)c1c(Cl)[nH]c2c(c1=O)C(=O)CC1(CCC1)C2 |
117,948,550 | CC(C)OC(=O)n1cc(-c2ccc3ncc(Br)n3n2)cn1 |
90,426,551 | Cc1noc(C)c1-c1nc(-c2cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(Cl)c1C |
54,183,986 | COc1ccc(C(=O)C=[N+]=[N-])cc1Cl |
14,129,800 | COCC(=O)Nc1nc(CN2CCC(c3c[nH]c4ccccc34)CC2)cs1 |
18,960,917 | COCc1cc(C2=C(Cl)CCN(C)C2)no1 |
161,516,368 | CCOC(=O)C(=O)Cc1ccc2ccccc2n1.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.Nc1ccc2ccccc2n1.O=C(Cc1ccc2ccccc2n1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C(Cc1ccc2ccccc2n1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1 |
142,512,622 | CC(=O)OCC1=C(C(=O)OOO)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1 |
118,073,392 | Nc1ccccc1NCOC(=O)CC=O |
156,689,093 | CCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O |
4,054,523 | CC(=NNC(=O)c1cccs1)c1cccc(NC(=O)c2ccc(C)o2)c1 |
5,594,534 | CCCCCNC(=O)c1c(N)n(/N=C\c2ccncc2)c2nc3ccccc3nc12 |
146,293,070 | CN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCOCCOCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O |
58,790,285 | CC(C)(C)c1cnc(=O)n(CCN2CCOCC2)c1 |
158,861,549 | OCC1OC1C1OC1O.OCCCCCO |
141,916,481 | CN1CCCCC1CCc1c#cccc1N |
100,594,538 | COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1NC(C)=O |
170,216,230 | CC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)cc21 |
95,222,284 | COc1ccc(C(C)C)cc1CN1CC[C@H](CNC(C)=O)C1 |
170,562,483 | Cc1cc2cc(C)c(C)cc2c(-c2ccccc2)n1 |
87,072,588 | C/C=C/C(=O)NCCCCNC |
38,008,249 | CCOc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 |
88,825,430 | CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)C(CCC(C)C)OCC(O)CO |
156,299,572 | CC(C(=O)CCn1cccn1)C(=O)OCc1ccccc1 |
87,551,593 | Cc1[nH]cc[n+]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)F |
157,588,567 | CCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.CCOC(=O)c1cc(-c2ccc(F)cc2)nn1CCCl.Fc1ccc(-c2cc3n(n2)CCOC3)cc1.Fc1ccc(-c2nn3c(c2Br)COCC3)cc1.OCc1cc(-c2ccc(F)cc2)nn1CCCl |
59,743,096 | Cc1nnc(I)c2cc(C(=O)N(C)C)ccc12 |
69,939,443 | CCc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1C |
166,008,697 | O=C(C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N1CCC(O)(CO)CC1 |
124,424,414 | C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc(Cl)cc1Cl |
154,207,980 | CCCCCCCCCCCCCCCCCCOc1nc(-c2ccccc2O)nc2ccccc12 |
124,343,207 | COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1 |
68,102,112 | O=C(c1ccc(F)cc1)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F |
168,407,504 | c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4oc5c6ccccc6ccc5c34)cc2)cc1.c1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cccc4oc5c6ccccc6ccc5c34)c2)cc1 |
145,862,299 | O=C(O)C1=CC(OC(=O)c2ccccc2)=C(OC(=O)c2ccccc2)C(Br)(OC(=O)c2ccccc2)C1 |
155,369,301 | CC1(N2CCCN(c3cc4c(cnn4C4CCCCO4)cc3Cl)CC2)COC1 |
158,749,828 | COC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CC#N)CC3)c2c1.COC(=O)c1ccc2nc(Cc3c(F)cc(-c4ncc(F)c(OCc5ccc(C#N)cc5F)n4)c(F)c3F)n(C[C... |
126,686,592 | CCN(C(=O)O)C(C)C[C@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@@H](O)[C@@H]1O |
53,664 | C[Hg]NC(C)=S |
29,943,182 | C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cccc(C)c1 |
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