CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
138,654,133 | COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2O)c1OCOC(=O)C(C)C |
58,971,811 | C=C(OO)c1n[nH]nc1C(=C)OO |
25,326,213 | CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnc3c(c2)c(C)nn3C)c1 |
17,824,977 | C=CCCCCCCCCCC(=O)OC(C)C |
99,770,965 | Cc1cc(C)c(B2c3ccccc3C([C@@H]3C[C@@]3(C)c3ccccc3)c3ccccc32)c(C)c1 |
12,962,849 | CC(C)=CC(Cl)Cl |
129,705,024 | CC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].[Fe+2] |
70,909,196 | COc1ccc2c(c1OC)C(=O)OC2[C@H]1c2c(c(-c3ccco3)c3c(c2OC)OCO3)CCN1C |
159,582,267 | C[C@H]1c2cc(Oc3ccnc4[nH]ccc34)ccc2CCN1C(=O)Cc1ccc(CN2CCN(C3COC3)CC2)c(C(F)(F)F)c1 |
53,853,775 | CC(C)(C)NC(=O)CN1C(=O)C(Br)CC(c2cccc(Cl)c2)c2ccccc21 |
164,543,021 | CCC(=O)NCCOCCN(C)C.[H][H] |
29,258,178 | CO[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC(=O)N(Cc2ccccc2)C1 |
100,727,536 | CCOC(=O)c1cc(NC(=S)N[C@@H](c2ccccc2)c2cccc(C)c2)ccc1Cl |
165,407,553 | CC(=O)C#CC1CCN1C |
164,539,169 | C=C(NC)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.CN1CCCCC1.C[Se] |
87,995,335 | CCCCCCCCCCC(COC=O)OC=O |
125,052,067 | COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 |
153,675,118 | Cc1ccccc1C1OC1CCl |
24,763,352 | CN1CCC(c2[nH]nc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc23)CC1 |
159,283,896 | CC.CC.CCCCN(CN(C)C)CN(C)C.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 |
5,330,837 | CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3ccco3)c(N)n2)cc1 |
67,110,728 | O[C@H]1C(Cl)=C2c3ccc4[nH]ncc4c3CC23CC[C@@H]1C3 |
126,613,181 | Cc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 |
92,204,218 | NC[C@H](S)c1ccccc1 |
137,513,323 | [H]/N=C/C(=C\N=C)/C1=C/N/N=C\C=C(\N2CCCC3(CCCCN3)C2)C1=C |
71,375,129 | CCO[Si](CC[Si](C)(CC)CC)(OCC)OCC |
20,328,530 | CCC(C)CCCOC(=O)Nc1cnc(OCC(O)CNC(C)(C)C)s1 |
142,278,581 | CN.O=Cc1cccc(-c2cccc3ncnc(N4CCCC(C(=O)O)C4)c23)c1 |
118,859,584 | [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccc(F)cc1)c1ncc(-c2ccc(Cl)cc2)[nH]1 |
147,187,257 | c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3-n3c4ccccc4c4ccccc43)nc(-c3cccc4oc5cccc(-c6ccccc6)c5c34)n2)cc1 |
139,866,030 | CCCCCCCC1CCC2CC(c3cc(F)c4c(c3)CCC(CC)C4)CCC2C1 |
68,236,119 | COc1ccc([C@@H](O)COc2ccc(C3OC(c4ccc(OC[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1C |
23,573,006 | CC(C)CC(NC(Cc1nc(-c2cc(Cl)cc(Cl)c2)cs1)C(=O)O)C(=O)O |
97,242,285 | COc1cc(CN[C@H](C)CO[C@@H]2CCOC2)ccc1F |
158,908,320 | Brc1ccc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.Brc1ccc2c(c1)[nH]c1ccccc12.Brc1ccc2c3ccccc3n(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)c2c1.Brc1cccc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)c3c2)OC1(C)C |
100,325,949 | CC(C)CNC(=S)Nc1ccc(N2CCC[C@@H](C)C2)nc1 |
167,555,747 | Cc1nc2ccc(Br)cc2c(=O)[nH]1.Cc1nc2ccc(SCc3ccccc3)cc2c(=O)[nH]1 |
87,686,139 | SCCCCCCCCCCl |
380,208 | CC1C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2 |
68,541,923 | Fc1cnccc1-c1ccn2c(I)cnc2c1 |
92,215,281 | O=C(CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)N/N=C\c1ccc(F)cc1 |
92,426,382 | Cc1csc([C@H](Cc2ccsc2)NC(=O)c2ccc(=O)n(C)c2)n1 |
145,780,136 | [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)(C)C)c2=O)cc1 |
56,819,932 | COC1CCN(C(=O)c2nc(-c3ccccc3)oc2C(C)C)CC1 |
154,732,969 | CN(C)C(=O)[C@@](C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 |
69,932,975 | O=C1OCCC1Br.O=C1OCCC1Oc1ccc(F)cc1 |
69,134,087 | CC(=O)NCC(=O)N1C[C@@H](C(=O)O)C[C@@H]1C(=O)O |
125,504,099 | COC(=O)CCCCCCc1cccnc1C#N |
25,096,675 | O=C(CCc1ccccc1)N1CCC(n2ccc3cc(OC4CCN(C5CCC5)CC4)ccc32)CC1 |
11,851,788 | O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1c(Cl)cccc1Cl |
21,223,334 | Cc1ccc(CCC(N)C(=O)O)cc1C |
143,567,299 | CN1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4n3CCO4)n2)CC1.NC=O |
153,540,620 | CC.COc1cc(CN)ccc1Cl |
170,971,751 | C[C@H](Nc1ccccc1C(=O)O)c1cc(C(F)F)cn2c(=O)c(C#N)c(N3CCC(F)(F)CC3)nc12 |
66,762,010 | CC(CN1CCc2cc(-c3ccccc3)ccc21)NCC(=O)N1CCC[C@H]1C#N |
23,529,995 | Cc1c2ccccc2c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2ccccc12 |
4,901,001 | COc1cc(N2COc3ccc4c(C)cc(=O)oc4c3C2)cc(OC)c1OC |
163,908,627 | Cc1ncn(-c2n[nH]c3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1 |
126,182,621 | Cc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1Br |
94,435,755 | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1O |
139,587,491 | COc1cc(O)c2c(=O)c3c(C)cc(OS(=O)(=O)O)cc3oc2c1 |
89,269,116 | COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OC(C)(C)C2 |
19,797,651 | NCCOc1ccc(CC(=O)NCCCc2ccc(Cl)cc2)cc1 |
44,562,682 | CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC |
46,292,295 | CCS(=O)(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1 |
87,709,840 | N#C/C(=C\c1cccc(Cl)n1)C(=O)N[C@@H](c1ccccc1)C1CC1 |
100,116,914 | CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1 |
7,721,303 | Nc1cc(S(=O)(=O)c2ccccc2)ccc1Nc1ccccc1 |
132,116,731 | OC(c1ncc[nH]1)c1ccc(F)c(F)c1-n1cccn1 |
66,743,497 | C=C(c1ccccc1)c1cccc(CN2CCCC2)c1 |
71,649,483 | O=C(CN1CCCNCC1)c1nccs1 |
141,472,667 | CCc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCC5)c(OC)cc34)c(F)c2)cc1 |
25,524,854 | CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 |
136,031,412 | COc1ccc2cc(-c3nc(CCN(C)C(=O)c4cc(F)ccc4Cl)no3)[nH]c2c1 |
118,591,496 | Cc1ccccc1NC(=O)Nc1ncc(-c2cc(F)c(CN(CCCN)CCCN)c(F)c2)c(=O)[nH]1 |
11,305,458 | Clc1cccc(Cl)c1C1CCN(Cc2c(Cc3ccccc3)[nH]c3ccccc23)CC1 |
168,239,900 | CC(C)C[C@H](NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(N)=O)n2)CCOCC1)C(=O)N[C@@H](CCC(=O)O)C(N)=O |
154,591,009 | CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2c(cc(-c4ccccc4)cc2Oc2ccc4ccccc4c21)O3 |
145,798,834 | CCCCC(Nc1nc(NC(CCCC)C(=O)O)nc(OCC)n1)C(=O)O |
25,901,724 | COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 |
153,436,462 | c1ccc2c(c1)oc1cc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc12 |
62,318,333 | NC1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1 |
153,482,977 | Cc1ccc2c(c1C(C)C)CCCC2 |
117,815,577 | C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](OC(=O)OCc2ccc(O)cc2)[C@@H]1C |
59,134,581 | COC(=O)CCCOc1ccc(CC(C)C)cc1 |
125,488,462 | O=C1CCCOC[C@@H](CBr)O1 |
72,890,629 | COc1cccc(N2CCC(N3C[C@@H](C(=O)O)[C@H](C4CC4)C3)CC2)c1 |
23,403,628 | CC(C)Cc1ccc2sncc2c1 |
93,138,328 | Cc1ccc(-c2ncc(C(=O)NC[C@H]3CCCO3)c(N3CCN(C)CC3)n2)cc1 |
145,406,406 | Cc1cc(C2=CCCN(C(=O)OC(C)(C)C)C2COc2cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c3cscn3)cc2Cl)ccc1F |
141,046,571 | CCOC(=O)C1(O)CCSc2c(Cl)cc(Cl)cc21 |
100,045,224 | COc1ccccc1CC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 |
58,655,061 | C#CCOc1ccc(CCC(=O)NC(C#N)c2ccc(SC)cc2)cc1OC |
44,817,405 | Cc1cc(=O)oc2cc(N3C(=O)CSC3c3ccccc3O)ccc12 |
9,856,730 | CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 |
4,497,527 | CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(CC)s3)nc3ccc(Cl)cc23)CC1 |
100,801,231 | CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)no1 |
164,741,099 | CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O |
154,027,615 | COCCCOc1cc2c(cc1CO)C1=CCC(C(=O)O)=CN1N1[C@H]2C(=O)CC1(C)C |
67,297,900 | Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)CNCC(N)=N2)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.