CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
136,504,389 | C=P(C)(C)CC[C@H]1OC(n2c(N)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O |
90,087,733 | COCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(OC)cc1 |
5,610,901 | O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C\c1cccc2ccccc12 |
66,710,286 | N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(S(=O)(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1 |
28,510,841 | Cc1cccc(C)c1NC(=O)NCCC(=O)O |
159,148,270 | CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(Cl)cc2)CC1.COCC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1 |
52,920,205 | COc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4ncnc5[nH]ccc45)c3c2)c1 |
153,304,107 | CC(C)(C)c1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3)n2)c(O)c(C(C)(C)C)c1.[Pt] |
66,958,347 | CN(C)N1C(C)(C)CCCC1(C)C |
7,403,901 | CCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(F)cc1 |
72,122,953 | Cc1nc(CN(C)C2CCN(Cc3nc4ccccc4s3)C2)no1 |
91,828,410 | CCSc1nnc(NC(=O)CN2CCn3nc(C)cc3C2)s1 |
157,590,599 | C.C.C.C.C.C.C.C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5ccc(-c6nc7ccc(C(C)=O)cc7[nH]6)cc5)n(C)c4)c(C)cc3C(=O)N2C1.C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5ccc(-c6nc7ccc(C(C)=O)cc7[nH]6)cc5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Nc5ccc(-c6cc(C(=O)O)n(C)c6)cc5)n(C)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(O... |
99,646,890 | COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 |
168,728,676 | CCOC1=CC(C#N)c2ccccc21 |
142,577,430 | C=C(C)c1ccccc1.C=C(c1ccccc1)C(C)C.C=C/C=C(\C=C/C)c1c2ccccc2c(-c2ccc(C(=C)C)cc2)c2ccccc12 |
32,155,704 | CN(C)S(=O)(=O)c1ccc(OCCSc2nnc([C@H]3COc4ccccc4O3)n2C)cc1 |
21,076,745 | COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCCC2)NC(=O)c2ccc(F)cc2)cc1 |
167,490,148 | CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)C4(C#N)CC4)CC[C@@H]32)C1 |
2,987,179 | CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1 |
156,554,273 | CC1(C)c2ccccc2-c2cc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3cc21 |
99,771,194 | CC(C)(C)C(=O)c1sc(Nc2cccnc2)nc1N |
162,053,370 | Cc1cc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c(C)cccc3-c3cccc4ccccc34)c(C)c2)ccc1N(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1c(C)cccc1-c1cccc2ccccc12.Cc1cc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3cccc4ccccc34)c(C)c2)ccc1N(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1ccccc1-c1cccc2ccccc12.Cc1cc(-c2ccc(N(c3ccc(-c4ccc5c(c4)C... |
121,413,328 | CN(C(=O)C1CCNCC1)[C@@H](c1ccc(Cl)cc1)c1ccccn1 |
10,892,005 | Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1 |
54,135,895 | CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(Cl)c1 |
159,796,424 | CCc1cc(C)c(-c2ccc(C)c[n+]2C)cc1C.Cc1cc(C)c(-c2cc(C)c(C)c[n+]2C)cc1C.Cc1ccc(-c2cc(C)c(C(C)C)cc2C)[n+](C)c1.Cc1ccc(-c2cc(C)c(C(C)C)cc2C)[n+](C)c1 |
100,006,250 | Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(N)C#N)cc1 |
102,507 | COC(CC(C)CCC=C(C)C)OC |
90,206,607 | CC(C)(CCSS(=O)(=O)O)C/N=N/N |
100,485,797 | CCOc1ccc(C(=O)Nc2c(F)cccc2F)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 |
60,119,018 | C=C(O)CCn1ncc2ccc(OCc3nc(-c4ccccc4)oc3-c3ccccc3)cc21 |
168,870,639 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2CC1(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2 |
157,672,634 | CSc1nc(-c2ccc(C)cc2C)c2ncn(C3CCCCO3)c2n1.Cc1ccc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)c(C)c1 |
65,986,434 | CC(O)(CC=O)c1ccc(-c2ccccc2)cc1 |
141,342,501 | CC(O)OCOP(=O)(OCOC(C)O)OCOC(C)O |
50,769,525 | c1ccc(-c2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1 |
157,239,442 | CCCCCC(=S)Cc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 |
97,566,507 | C#CCOc1cccc(NC(=O)N[C@H](CC)COC)c1 |
158,326,386 | c1cc(-c2nc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)n2)cc(-c2nc3ccccc3c3nc4ccccn4c23)c1.c1cc(-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)cc(-c2nc3ccccc3c3nc4ccccn4c23)c1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccc(-c6nc7ccccc7c7nc8ccccn8c67)cc5)c4)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6nc... |
71,312,862 | CC(=O)N[C@H](CS/C(Cl)=C/Cl)C(=O)O |
121,476,148 | CCCc1ccc(C2(O)CCC(C3CCC(CCC)CC3)CC2)c(C)c1OC |
17,425,032 | O=C(COc1cc(Cl)ccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1 |
59,207,879 | CC(=O)/C=C\c1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2F)c(=O)[nH]c1=O |
157,034,914 | N#Cc1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)c(F)c1F |
162,665,355 | Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2cccc(C#N)c21 |
89,967,805 | CN(CCCN1CCOCC1)C(C)(C)C |
58,246,144 | Cc1c(CC2CCCC2)cccc1C(=O)CC1=CCC=C1C1=Cc2ccccc2C1 |
125,580,047 | COc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 |
122,650,855 | CN(C)c1cc(Cl)cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC3)c1 |
22,590,169 | CCCCCCCC/C=C/CCCCCCCCCCCCC(C(=O)O)C(=O)O |
143,658,929 | O=C1C(c2ccc(CO)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(CO)cc1 |
149,945,965 | Cc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)C2CCC(C#N)C2)o1 |
905,505 | O=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1cccc(Cl)c1 |
161,997,423 | C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1.CS(=O)(=O)C(F)(F)F.c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1N2 |
100,027,978 | C1CCC(N2CCN[C@@H]3CCC[C@H]32)C1 |
98,378,594 | CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 |
25,466,917 | COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)N2CCCC2)c1 |
160,066,419 | C.C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC |
292,480 | CC(=O)OS(=O)(=O)c1ccc(C)cc1 |
58,794,016 | Cc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(C(F)(F)F)cc3)CC3(c4ccccc4Cl)CC3)cc12 |
4,072,775 | COC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC(C)(C)NC2(C)C |
167,555,509 | C.Cc1cc(O)cc(=O)n1C1CCC(=O)NC1=O.Cc1cc(O)cc(=O)o1.NC1CCC(=O)NC1=O |
134,393,197 | CC1(C)c2cc3c(cc2-c2cccc(Br)c21)oc1ccccc13 |
90,288,096 | Cn1cc(-c2cnc3ccc(NC(=S)NNC(=O)Cc4ccccc4)nc3c2)cn1 |
170,033,777 | N#C[C@H]1CNC[C@@H]1CC1CCOCC1 |
126,022,305 | COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)C)c(=O)n21 |
143,593,586 | CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C(C)(C)C)nc5c4c(P)nn5C)cc3)cc2C(F)(F)F)CC1 |
141,436,504 | O=C(O)c1cc2c(Nc3cc4cn[nH]c4cn3)nc(Br)nc2[nH]1 |
170,668,928 | CC(C)c1cccc2nncc(C(C)C)c12 |
153,842,547 | [N-]=[N+]=C(C(=O)C(=[N+]=[N-])c1nocc1-c1ccccc1)c1nocc1-c1ccccc1 |
138,610,462 | Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1OC1CNCC1(C)C |
117,782,244 | CCCCOC(OCCCC)C(OC)C(OCCCC)OCCCC |
169,220,379 | CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)OC(C)(C)C |
87,279,265 | CC(C)(C)OC(C(=O)O)c1c(C=O)cc2ccccc2c1-c1ccc(Cl)cc1 |
167,221,945 | CC1(C)OC2CCOC(CN3CCN(Cc4ccc(OCC(=O)O)cc4)CC3)C2O1 |
124,449,641 | CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Br)c1OCC(=O)O |
53,134,928 | N#Cc1cccc(NS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)cs2)c1 |
118,222,338 | CCc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCI)=C2 |
126,326,681 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)c(C)c2)cc1 |
58,150,962 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4scc5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21 |
140,033,839 | Nc1c(P(c2ccccc2)c2ccccc2)cccc1C(F)(F)F |
17,804,950 | COc1ccc(C(C)=O)c([N+](=O)[O-])c1N |
58,089,741 | CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)OCC(C)C)Cc2ccccc23)CC1 |
68,065,024 | O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccc(F)cc5)c[nH]c34)cc2N1 |
1,900,387 | CCCCOC(=O)Cn1c(=O)n(CC(=O)OCCCC)c2cc(C)ccc21 |
126,453,043 | Cc1ccsc1CN(C(=O)NC[C@H]1CCN(C(C)C)C1)C1CC1 |
146,526,337 | [H]/N=C(/C)[C@H]1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1 |
161,830,159 | C.C.COC(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.COC(=O)C1CCc2c(C3=CCC(C(=O)OC(C)(C)C)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.O=CC(F)(F)F |
18,150,006 | COc1ccc(-c2nc(CN3CCN(CN4CCOC4=S)CC3)cs2)cc1 |
1,211,421 | CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 |
71,841,120 | O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)c1cccnc1Cl |
159,663,824 | C=Cc1ccc(-c2ccc(C(C)O)cc2)cc1.C=Cc1ccc(-c2ccc(C=C)cc2)cc1.C=Cc1ccc(-c2ccccc2)cc1.C=Cc1ccc(Br)cc1.C=Cc1ccc([N+]#N)cc1.CC(O)c1ccc(-c2ccc(C(C)O)cc2)cc1.CC(O)c1ccc(-c2ccccc2)cc1.CC(O)c1ccc(Br)cc1.CC(O)c1ccc(O)cc1.Cl[Pd]Cl.Cl[Pd]Cl.[B]O.[CH3-].[CH] |
142,690,452 | CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C)ccn(CSc2ccccc2)c1=O |
164,552,597 | CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CC[C@@H](O)CCO)OCCCC/C=C\CC |
57,977,288 | CC(=O)OC(C)CN1CCSCC1 |
140,686,629 | CC(=O)c1cn(CC(=O)[C@]2(NC(=O)C3CCCN3)CCC(F)C[C@@H]2O)c2ccc(-c3ccnnc3)cc12 |
144,237,896 | C=C/C=C(/C)C=C.C=C/C=C\C(=C)C |
169,733,577 | COc1cc(C(=O)O)cc2c1nc(CN1C[C@@H]3C(c4c(F)ccc5c4OC(C)(c4ccc(Cl)cn4)O5)[C@@H]3C1)n2CC1CCO1 |
57,890,075 | CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(CC(C(=O)OC)C(=O)OC)s1 |
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