CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
41,138,807 | O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 |
23,334,878 | CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(C)=O)cc3)CC2)CC1 |
122,476,825 | c1ccc(COCc2cc(N3CCCC3)nc(-c3ccccc3)n2)cc1 |
21,214,143 | CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
68,115,819 | N#Cc1cccc(N(C(=O)O)c2ccc(Cl)cc2)c1 |
67,035,129 | O=C(CCc1ccncc1)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1 |
145,226,245 | CC(C)(C)c1ccc(SNc2ccccc2)cc1 |
170,243,364 | NC(=O)c1ccc(N2CCC(CN3CCC(n4ncc5c(N6CCC(=O)NC6=O)cccc54)CC3)CC2)nc1 |
165,398,637 | Cc1nc(CC(=O)NC2(C(F)F)CC2)c(C2OCCO2)c(NCc2cccc(C(F)F)c2C)n1 |
153,762,338 | CC(C)CC(N)(CNCCCc1ccccc1)Cc1ccc(F)cc1Cl |
146,265,080 | CC[C@]1(C)COCN(c2ccnc(Oc3ccc4ccoc4c3)c2)C(=O)N1 |
5,538,269 | COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC |
59,815,637 | Cc1cc(-c2ccncc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1 |
143,238,030 | N#Cc1ccc(N2CCN(Cc3ccc(F)c(F)c3)CC2c2ccc(N)cc2)c(Cl)c1 |
166,796,943 | Nc1c(I)sc2nc(C3CC3)sc12 |
88,165,076 | CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1 |
46,348,995 | CCOc1cc(CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc(OCC)c1OCC |
10,042,938 | CS(=O)(=O)c1ccc(-c2cc(C#N)nn2-c2ccc(F)cc2)cc1 |
169,084,805 | CCCCCP(=O)(O)C(CC=NO)c1ccccc1 |
95,714,772 | O=C(N[C@@H]1CC(=O)N(C2Cc3ccccc3C2)C1)c1n[nH]c2ccccc12 |
146,446,592 | COCCOCCOCCOCCOCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1 |
19,438,042 | CC(O)C1NC(=O)CC1=O |
134,382,449 | c1cnnc(Nc2ncc3c(n2)[nH]c2cnccc23)c1 |
51,624,981 | CC(C)C12CN3CCN(CC(C3)[C@@H]1N)C2 |
170,194,009 | CN(C)CCN(C)C(=O)OCCOCCN(CCN(C)C(=O)OCc1ccc(N)cc1)C(=O)O |
1,009,300 | COC(=O)c1ccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2c2cccc(OC)c2)cc1 |
164,137,885 | O=C(C[S+]1CCCC1)C1=CCC(OC2CCCCC2)C=C1 |
118,501,573 | C=C1C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C\C(C)(C)[C@]4(O)OC(C/C(=C\C(=O)OC)[C@@H]4OC(=O)c4cccc([N+](=O)[O-])c4)CC(CO)O1)O3)O2 |
118,687,206 | COc1cc2c(C(=O)C(F)(F)F)c(C(F)(F)F)n(C)c2cc1C |
118,692,842 | Cc1cc2nc3c4cc(Cl)ccc4n(SCC(=O)NCCN(C)C)c3nc2cc1C |
90,366,519 | CNCc1ccc(Cl)cc1S(=O)(=O)CC(C)C |
95,156,996 | COC[C@H](C)NC(=O)COc1nc(-c2ccccc2Cl)no1 |
137,440,537 | CC(/C=C/C(=O)c1cccc(C(F)(F)F)c1)=C(/Br)c1ccccc1 |
56,702,575 | Cn1ccnc1SCCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1 |
15,979,016 | CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncnc4)s3)c2)CC1 |
68,028,289 | CC(=O)C(CC(C)C)c1cc(-c2ccc(CO)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1 |
161,006,315 | CCCC=CCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2C#N)cc1.CCCCCCCOc1ccc(C(=O)Nc2ccccc2Sc2ccccc2C#N)cc1 |
68,724,981 | Cc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)NCCCc2cccnc2)c1 |
88,942,907 | CCOC(=O)[C@H]1CN(Cl)C[C@H]1Cc1ccc(O)cc1 |
139,730,381 | N#Cc1ccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)cc1C#N |
146,634,355 | CNC(=O)Nc1ccc2c(c1)CC[C@]2(C)C(=O)N(CC(=O)N1[C@@H](c2ccc(F)cc2)CC[C@H]1C(C)C)C(=O)O |
28,014,927 | C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2 |
145,608,926 | CC(C)c1cccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc3-c3cccc4ccccc34)c3ccccc23)c1 |
144,986,089 | CC.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(N(C)C)CC4)cc23)CC1 |
23,613,865 | Cc1ccc(-c2noc(CCC(=O)N(C)Cc3ccc(Cl)cc3)n2)cc1 |
125,547,858 | Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc21 |
69,190,333 | COC(=O)c1cn(CC(CC(C)C)NCC(CC(C)C)n2cc(CCCNCC(C)(C)CNc3nn4c(-c5ccccc5)nnc4cc3C3=CC=C3)nn2)nn1 |
145,611,230 | O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](OCc2ccc(OCc3ccc(C4CCCCCC4)cc3)cc2)CN1 |
41,466,861 | COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 |
13,155,059 | [H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)C(=C)C)cc1 |
935,942 | Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccn1 |
131,796,929 | CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
118,222,531 | NC(N)=NCCCC(NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)C(=O)O |
67,106,034 | COc1ccc(CC(=O)O)cc1Oc1ccc(-c2ccccc2)cc1CN1C(=O)O[C@H](c2ccccc2)C1C |
88,113,813 | Cc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(NC5CCCC5)nc43)[C@H](O)[C@@H]2OC=O)n1 |
118,128,286 | CSc1ccc2nc([C@@H]3CCCN3C(=O)c3cc(C)ccc3-c3cccc(C)c3)[nH]c2c1 |
156,932,716 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC |
5,352,234 | CCCC/C=C\CCCCCCCCCC |
44,429,165 | Cc1cc(C)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1 |
39,740,698 | CC(C)(C)OC(=O)NCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 |
805,454 | Cc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 |
44,559,710 | CCCC(/C=C/C=C\CCCCCCCc1cccc(O)c1C(=O)O)OO |
140,299,399 | CCCCC(I)=CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
170,148,705 | C#CC(=O)N1Cc2cnn(Cc3cc(C)c4c(NS(=O)(=O)c5cc(CC)ccc5OC)noc4c3)c2C1 |
23,290,924 | COc1ccccc1N1CCN(C(C)CN(C(=O)C2CCCCC2)c2ccccn2)CC1 |
2,101,014 | N#Cc1c2n(c(=S)n(-c3ccccn3)c1=O)CCCCC2 |
118,158,261 | CCC(CO)NC(=O)C(C)O |
97,137,372 | COCCN(Cc1cccnc1)C(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 |
156,184,245 | C=C(CCC)CCC(C#N)C(=C)OCCC |
52,736,243 | CN(C[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1 |
21,528,838 | Nc1ccc(N2CN(C3CCCCC3)CC2=O)cc1 |
54,585,156 | CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2ncccc21 |
66,576,644 | Cn1nc(-c2cccc(I)c2)c2c(Cl)c(-c3ccccc3)nnc21 |
155,664,764 | CCc1nocc1C(=O)NC(C(=O)O)C1CCCC(F)(F)C1 |
54,089,542 | CCCC(ON=c1c2nccc3cccc(c32)n2cccc12)C(=O)O |
70,080,810 | CCCC(=O)Oc1ccnc(F)c1F |
163,762,728 | NCCCc1ccc2c(c1)NCCN2 |
144,799,458 | CC1C2C=CC(C(=O)c3ccccc3)=CC12 |
164,569,568 | Fc1ccc(C2(c3ccc(F)cc3)C=C(c3ccccc3)c3c(ccc4ccccc34)O2)cc1 |
54,582,935 | O=C1CC[C@@H](Cn2ccnc2)N1Cc1cccc(O)c1 |
100,298,640 | CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](CC)Oc3ccc4c(c3)CCCC4)n2)cc1 |
90,028,342 | [H]/N=C(\N)C(c1ccc(Cl)cc1)C(CNC(=O)c1ccccc1O)c1cccc2ccccc12 |
4,646,459 | Cn1ccnc1SC(=O)c1cccc(Cl)c1 |
164,731,571 | C1=[N+](c2cccc(Oc3ccc4c5ccncc5n(-c5ccccn5)c4c3)c2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt+2] |
2,719,753 | CN(C)c1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(F)cc4)c3)SC2=S)cc1 |
139,686,718 | C=C(C)C(=O)OCCOCCSc1ccc(-c2ccccc2)cc1 |
90,450,883 | CCOC(=O)C1=C(C)NC2=Nc3ccc(OC=O)cc3NC=C2[C@@H]1c1cccc([N+](=O)[O-])c1 |
12,462,999 | C[Hg+].O=[N+]([O-])[O-] |
46,847,948 | Oc1ccc(-c2cccnc2-c2ccccc2)cc1 |
18,516,237 | NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1 |
155,207,172 | Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)cn1 |
129,369,437 | N#CCN1CCO[C@@H](c2ccccc2F)C1 |
51,808,578 | COc1ccc(C(=O)OC[C@@H](C)NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc1 |
25,161,291 | O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CNC(=O)c2ncnc(NCCN3CCOCC3)c2Cl)s1 |
95,821,837 | COc1cccc(Oc2nccnc2C2CCN(CCO)CC2)c1 |
160,950,780 | CC1(C)c2ccccc2-c2c1ccc1c2oc2c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cccc21.CC1(C)c2ccccc2-c2c1ccc1c2oc2c(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cccc21.CC1(C)c2ccccc2-c2c1ccc1c2oc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cccc21.Cc1cccc(N(c2ccccc2)c2ccc(-c3cccc4c3oc3c5c(ccc34)C(C)(C)c3ccccc3-5)cc2)c1 |
139,757,178 | CCCc1ccc(C#Cc2cc(F)c(C#Cc3cc(F)c(C)c(F)c3)c(F)c2)c(F)c1 |
168,885,973 | NC1CCCC(n2c(-c3ccccc3F)nc3cnc(-n4nccn4)cc32)C1 |
169,856,371 | Cc1cn(C2C[C@H](F)[C@@](F)(COC(=O)C(C)C)O2)c(=O)[nH]c1=S |
124,726,673 | C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1c(F)cccc1F |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.