CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,654,463 | CC.CCCON=C(C)C |
156,280,249 | CCn1cnc(C2(C)C=CC=CC2)n1 |
129,361,996 | CCCCCC[C@H](C)OC(=O)OCc1ccc(I)cc1 |
157,625,073 | COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CC4CC(C4)[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C(F)F)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@H]2CC4CC(C4)[C@@H]2CCCCC3)[C@H](C(=O)O)[C@@H]1C |
162,506,890 | CC(C)(C)[S@@+]([O-])N[C@@H](CCCCCC1(CC2CC2)OCCO1)c1nc(Br)c(Br)n1COCC[Si](C)(C)C |
3,083,311 | O=C(O)CCCN(Cc1ccccn1)Cc1ccccn1 |
46,274,467 | Cc1cccc(CN2C(=O)c3ccc(-c4ccco4)n3CC2(C)C(=O)NCc2ccc(Cl)cc2)c1 |
86,819,872 | CC(=O)Nc1cc(S(=O)(=O)NC2CCN(c3nccn3C)CC2)ccc1F |
164,732,809 | c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(-n5c6ccccc6c6ccccc65)cc(c32)N4c2ccccc2)cc1 |
67,813,902 | CC(C)(C)NC(CO)(C1=CC=CC1)[Sn](C)(C)C |
118,349,809 | CCC(C)(C)CC(F)(F)C(C)(CC)CC |
143,242,593 | FC(F)(F)c1ccc(-c2ccc(CNC3CC4CCCC5C3CN45)cc2)cc1 |
70,169,326 | COC(=O)C1=Cc2c(c3c(n2Cc2cc4c(cc2Cl)OCO4)C(=O)CCC3)CC1 |
158,181,858 | CCOC(=O)CCS(=O)(=O)Cc1c(Cl)cc(C)cc1Cl.CCOC(=O)CCS(=O)(=O)Cl.Cc1cc(Cl)c(N)c(Cl)c1 |
19,032,887 | COC(=O)CCc1ccc(NC(=O)C(CCc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 |
7,184,411 | Cc1ccc(-c2cnc(SCCNC(=O)c3cccs3)[nH]2)cc1 |
53,511,988 | Cc1nn(CC(=O)NCC2(C(N)=O)CCOCC2)c(C)c1Cl |
73,168,639 | O=S(=O)(Cc1ccc(F)cc1)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 |
89,853,790 | Nc1ccc(N2CCCC(C(=O)N3CCCC3)C2)nc1N |
139,547,971 | C[C@H](C(=O)N1CCC(C2(C)[C@H](O)c3cc(Cl)cc4cnn2c34)CC1)N1CCCC1 |
153,420,498 | CC1CCC(C)C(C2CCC(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)CC2)C1 |
160,066,147 | Cc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](C)[C@H]5O)[C@H]4O)[C@H]3O)c(C)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O... |
19,859,636 | CCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3F)nc2)cc1 |
169,063,693 | c1ccc(-c2c(-c3ccccc3)c3cc(N(c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc4-c4cccc5oc6c7ccccc7ccc6c45)ccc3c3ccccc23)cc1 |
153,765,892 | COC(CN(C)C(=O)c1nn(C(=O)C(C)(C)C)c2ccccc12)OC |
124,097,769 | CC1(C)c2ccccc2-c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3sc4ccc5ccccc5c4c3c21 |
139,810,804 | COc1ccc(CN2CCN(CCOCCc3ccc4sccc4c3)CC2)cc1 |
134,242,372 | CCCCCCCCCCCCCCOI |
92,354,723 | Cc1ccc([S@@+]([O-])Cc2nc(-c3ccc(C(=O)NC[C@H](C)c4ccccc4)cc3)oc2C)cc1 |
29,409,297 | CSc1ccc(Cl)c(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 |
86,761,386 | O=C1NS(=O)(=O)N2CCN(CCCC3COc4ccccc4-c4c(C5CCCCC5)c5ccc1cc5n4C3)CC2 |
159,571,385 | Cc1ccc(C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)c2cccc(C)c2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1C.Cc1ccc(C(F)(F)c2ccc(C)cc2)cc1.Cc1ccc(C(F)(F)c2ccc(C)cc2)cc1.Cc1ccc(C(F)(F)c2cccc(C)c2)cc1.Cc1ccc(C(F)(F)c2cccc(C)c2)cc1.Cc1ccc(C(F)(F)c2ccccc2)cc1C.Cc1ccc(C(F)(F)c2ccccc2)cc1C.Cc1cccc(C(=O)c2cccc(C)c2)c1.Cc1cccc(C(F)(F)c2cccc(C)c2)c1.Cc1c... |
4,719,340 | COc1cc(CNCCc2ccccc2)ccc1OCc1cccc(C)c1 |
156,867,747 | CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(NC(=O)OC(C)(C)C)cc1 |
144,913,383 | CC.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(C(C)C)CC5)cn4)c3C2=O)c(OC)c1 |
153,621,950 | CCCCc1ccc2cc3ccccc3c(-c3ccc(-c4cc(C)ccn4)[nH]3)c2c1 |
67,667,281 | O=C(O)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)Oc1cccc2c1OC1CCCC21 |
98,137,432 | CCCOc1c(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cccc1OC |
586,443 | COc1cc(CC(N)=O)ccc1O |
23,597,255 | Cc1ccc(S(=O)(=O)NC(C(=O)C(C)(C)C)c2ccccc2)cc1 |
54,687,129 | C/C=C1\NC(=O)C(C(O)C(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(N)C(C)CC)C(C(C)C)OC(=O)C(Cc2ccccc2)NC(=O)C(CCCN)NC(=O)/C(=C(\O)c2c[nH]c3ccccc23)NC(=O)C(CO)NC1=O |
168,837,155 | C#CC#CC#CC#CC1(C#CC#CC#CC#C)c2cc(-c3cc4c5ccccc5c(-c5cccc6c5-c5ccccc5C6(CCCC)CCCC)cc4c4ccccc34)ccc2-c2ccc(N(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21 |
129,634,039 | OC[C@H]1OC(c2ncc3[nH]cnc3n2)C[C@@H]1O |
139,499,581 | CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CNC(C)O)c3)s2)nn1 |
153,438,723 | CCN(C)CCCCNc1c(C(C)(C)C)c(=S)c1=S |
164,782,987 | CNC(=O)c1ccc(N2C(=O)C3C[C@@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)CC3n3ncc(Cc4ccccc4)c32)cc1 |
158,635,590 | CC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)CCCCCCCCCCC)c(=O)[nH]c1=O)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H]1C2OC[C@@]1(CC)O[C@H]2n1cc(C#CCNC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@... |
117,713,214 | CCCc1ccc(-c2cc(F)c(-c3ccc(F)c(F)c3)c(F)c2)cc1 |
71,264,879 | Cc1cc(CN2CCS(=O)(=O)CC2)ccc1COc1ccc(F)cc1-c1csc(N2CCC(C(=O)O)CC2)n1 |
141,440,729 | c1cc2c3c(cccc3c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)C2 |
70,871,774 | N#Cc1cccc(-n2ccc(=O)c(Cc3cccc(-c4ncc(O)cn4)c3)n2)c1 |
67,526,498 | CNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)N4CCC(O)CC4)c3)cc2c2c1ncn2C |
145,776,911 | CSc1nc(N)nc(NC(C)COc2ccc(C(C)C)cc2)n1 |
58,195,811 | CN(C)C(=O)COCC(=O)N(C)C(C)(C)C |
126,153,255 | O=C1S[C@H](Cc2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1 |
168,112,350 | COc1cnc2c(C(=O)Nc3cn(C4CCC(CN(C)C5CCN(c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)nc3C(F)F)cnn2c1 |
20,429,308 | Cn1c(-c2ccncc2)nc2nc(=O)c(N)c(N)n21 |
145,109,852 | C=C1/C=C\C=C/C(C)C(C)(C)c2cc(-n3c4c(-c5ccc6c7cc(-c8ccccc8)cc(C(=C)/C=C\C=C/C)c7n(C7=CC=C(C8=CCCC=C8)CC7)c6c5)cccc4c4cc(C5=CCCC=C5)cc(-c5ccccc5)c43)ccc21 |
139,617,666 | CN(C)c1c(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c2c1C(=O)c1ccccc1C2=O |
159,193,394 | C.C[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.N[IH]C[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 |
140,962,222 | c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2-c2c1cc(-c1c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc13)c1ccccc21 |
140,144,299 | Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=Cc1cccc(NC(=O)c2cccnc2Cl)c1 |
4,300,100 | COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1 |
68,040,070 | COC(=O)N[C@H]1CCCc2[nH]c(nc2-c2ccc(C)cc2)[C@@H]2CCCN2C1=O |
142,714,528 | CCCCCOC(=O)C(C1CCCCC1)C(C(=O)O)C1CCCCC1 |
158,817,394 | C.C.CC1C(C)C2CC1C1C3CC(C(=O)OC4(C)C5CC6CC(C5)CC4C6)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4(C)CCCCC4)C(C3)C21.CC1CCC(C(C)(C)OC(=O)C2CC3CC2C2C4CC(C(C)C4C)C32)CC1.CCC(C)c1ccc(OC(C)(C)C)cc1 |
161,536,320 | CN1OC(c2ccc(Cl)cc2)CC1(C)c1cccnc1.NC(=O)O |
160,017,332 | FCc1ccn(-c2cc(OC3COC3)cc(CC3CCC(F)(F)CC3)n2)n1 |
139,663,057 | C[C@H](C=O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C |
60,022,035 | COc1cc(CNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1O |
87,810,639 | CCCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCCC)cc[n+]1CCCCCCCCC |
143,552,818 | CC.CC.CC(=O)/C=C/c1cn(C)c(=O)nc1/N=C/N(C)C |
167,163,967 | CN(CCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)OC(C)(C)C |
145,459,264 | CC.[CH3-].[NH-]CC1(CC(=O)O)CCCCC1.[W+2] |
11,695,984 | O=C(N[C@@H]1CN2CCC1CC2)c1noc2ccc(Br)cc12 |
156,795,467 | CC.NC(=O)C1(F)CC1.[H][H] |
58,363,049 | C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COc1cccc2c1CCCC2 |
18,438,575 | CCCCC(/N=C/C1CCCCC1)c1cnc(-c2ccccc2)n1CCCC |
140,271,079 | COc1c(I)c(S(=O)(=O)O)cc([N+]#N)c1S(=O)(=O)O |
6,479,510 | CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1 |
2,112,725 | Cc1ccccc1N1C(=O)C[C@H](Nc2cccc([N+](=O)[O-])c2)C1=O |
35,494,085 | CCn1cc(/C=C2\Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C2=O)c2ccccc21 |
58,020,209 | COc1ccc(Cn2cncn2)cc1Br |
88,637,078 | CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)C3NCSC3(N)Cl)[C@H]2SC1 |
99,099,166 | CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 |
140,188,620 | CN(C)C(=O)Cc1ccc2occ(C[C@H]3COCCN3c3nc4c(s3)C(=O)NC(C)(C)C4)c2c1 |
170,122,610 | COC(=O)/C=C/C(=O)OCCN1C(=O)C2C[C@H]2C1=O |
17,523,462 | CC(C)=CCN1CCc2cc(S(N)(=O)=O)ccc21 |
16,956,765 | COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1cccs1 |
91,797,553 | Cc1cnccc1CN(C)C(=O)COc1cccnc1 |
70,885,136 | CC(C)(C)OC(=O)N1CCC(=Nc2ncnc3sc4c(c23)CCCC4)CC1 |
139,930,643 | CC#CN1CCOC1=O |
169,913,868 | CNc1cc2c(Nc3ccc(F)c(-c4ncccc4F)c3)ncnc2cc1OCCCN1CCN(C)CC1 |
155,302,924 | C=CC(C[C@@H](F)CNC(=O)COc1ccc(C(F)(F)F)nc1)NC(=O)COc1ccc(Cl)c(F)c1 |
169,872,722 | COc1ncc(N2CCC([C@H](O)c3cccnc3)CC2)cn1 |
5,654,984 | CC(C)NC(=O)CC(=O)N/N=C\c1ccc(Br)cc1 |
169,161,255 | CN(CCC1CN([S+]([O-])c2ccc(OC(F)F)cc2)CCO1)C1CC2(COC2)C1 |
58,652,441 | CCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O |
11,002,348 | COc1ccc(S(=O)(=O)C2(C(=O)O)CCN(C(C)C)CC2)cc1 |
143,284,054 | CCC(C)CN(CCNC1CCN(C(=O)c2ccc(Cl)nc2N)CC1)C(=N/C(N)=C/C(=O)NC1CC1)/C(Cl)=N/C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.