CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
68,952,142 | CCOC(=O)C=Cc1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1 |
134,790,744 | COc1ccc(C(=O)N2Cc3ccccc3CC23CCCN(C(=O)CCN)C3)cc1 |
158,184,796 | COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N[C@H](C(=O)CCc5cccnc5)C(C)C)C4)cc3)cc2)C1)C(C)C |
74,435,729 | CCCC(CCC)COc1cccc(C(O)C(C)CN)c1 |
68,060,369 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccc(C)cc1 |
145,637,075 | CC.CC.CCC(C)CCC[C@@H]1Cc2ccc(C#N)cc2C1(C=O)NC(N)N(C)CC1N=CC=CN1 |
124,143,559 | N#Cc1c(Oc2cncc(F)c2)ccc2c1[C@@H](O)CS2(=O)=O |
94,551,485 | C[C@@H]1CN(C(=O)c2cc(-c3cccs3)on2)CCO1 |
57,396,922 | COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1 |
124,735,427 | O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 |
158,149,978 | COC(=O)c1ccc(O)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl |
44,589,989 | FC(F)(F)Oc1ccc(CNc2cc(Cl)nc3ccnn23)cc1 |
161,693,722 | CNC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C.C[C@@]1(O)C2=CC=CC(=O)C2=C(O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3CC21.C[C@@]1(O)C2=CC=CC(=O)C2=C(O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3CC21.NC(=O)C1=C(O)[C@@]2(O)C(O)=C3C(O)=C4C(=O)C=CC=C4CC3CC2CC1=O.O=C(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2c... |
25,010,172 | Cc1cn([C@@H]2O[C@H](CO)C=C2S(=O)(=O)CC[Si](C)(C)C)c(=O)[nH]c1=O |
91,629,253 | Cc1cc2n(CCNS(=O)(=O)Cc3ccccc3F)ccn2n1 |
50,847,449 | Cc1sc2ncnc(N3CCCCC3)c2c1C(=O)Nc1ccc(F)cc1Br |
158,791,780 | C1CCOC1.NCc1ccc(N2CCCCC2=O)cc1.O=C1CCCCN1c1ccc(CNCc2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)cc1.O=Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[B].[C-]#N.[Na+] |
93,288,482 | COc1ccc([C@@H]2[C@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 |
27,525,045 | CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)[C@@H](C(=O)O)C1 |
123,399,547 | C=Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C=NOC)cc2c1 |
57,834,671 | CCC(=O)N1CC[C@@H](OC(=O)CCC(C)=O)[C@@H]1CC |
6,326,757 | C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O |
134,270,916 | CC(C)C1(C)CN(Cc2ccccc2)CCC12CO2 |
162,174,324 | COc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(O)c1 |
68,203,848 | O=C(NCC1CCCNC1)c1[nH]nc2nc(N3CCCCCC3)ccc12 |
141,418,552 | Cc1noc(C)c1-c1ccc2c(c1)c1ccc(N(C)C)cc1n2CC1CC1 |
161,400,825 | CC.CC.CC.CC.CC.CC(=O)OC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCCCC(CC(=O)COc1ccc2c(c1)CCc1ccccc1C2NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(c1ccccc1)c1ccc(C)cc1.CCN.CCN.CCNC(=O)OCC1c2ccccc2-c2ccccc21.CCNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.CS.CS |
98,140,281 | O=C1O[C@H]2CCC[C@H]1C2 |
155,211,758 | CC(C)c1ccccc1CONC=O |
141,744,766 | O=C1c2ccsc2C(=O)c2c(-c3ccccn3)noc21 |
136,344,443 | CCOC(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1nn(-c2ccccc2)c(=O)[nH]1 |
164,564,773 | FSn1c(-c2cc(C(F)(F)F)ncn2)cc2cnc(Cl)cc21 |
19,076,776 | CCC(CC(=O)O)c1cccc(CNC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)c1 |
143,438,261 | N/N=C(\N)c1ccc(-c2n[nH]c(-c3ccccc3Cl)c2Cl)cc1 |
83,818,374 | CC(C)CC(CN)c1ccc(O)cc1 |
100,382,635 | CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O |
31,265,132 | Cc1nnc(NC(=O)CCc2cccnc2)s1 |
169,784,868 | COc1nc(NC2CCC(NC(C)=O)CC2)nc2[nH]cc(-c3ccc4nnn(CC(F)F)c4c3)c12 |
100,412,360 | CCOCc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OC |
96,569,747 | Cc1cnc(-c2cccc(NC(=O)N[C@@H]3CCCC[C@@H]3CO)c2)o1 |
77,234,064 | Cc1cc(-c2ccc(NC(=O)NC3c4ccccc4OCC3(C)C)cc2)ccn1 |
155,424,939 | C=C/C(CC)=C1/N=CC=CN1N |
66,669,342 | COc1cc2nccc(Oc3ccc(NC(=O)[C@@H]4CCCN4Cc4ccccc4)cc3)c2cc1OC |
2,741,725 | CCc1cc2c(cc1-c1csc(-c3ccc(C(C)(C)C)cc3)n1)C(C)(C)CCC2(C)C |
137,991,423 | CCN1CCCN(Cc2cc3cccnc3o2)CC1=O |
161,864,832 | CCCC[P+](CBr)(CCCC)CCCC |
684,616 | O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)CCC2=O)cc1 |
134,803,480 | O=C(NCc1ccccc1)C1CN(C2CCCC2)C(=O)N1 |
13,338,835 | Cc1ccc2c(-n3cc[nH]c3=S)c(F)ccc2n1 |
154,331,521 | CC(=O)OC1CC[C@@]2(C)C(C1)C(CN(C)C)C[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12 |
141,718,034 | CC(C)(O)COc1ccc2c(C(=O)NC3CC4(C3)CC(Oc3ncccc3CC(N)=O)C4)cnn2c1 |
21,407,166 | CCN(c1cccc(Cl)c1)C(C)Oc1ccc(C(C)(C)C)cc1 |
87,398,320 | CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
158,706,909 | COCC(=O)N1CCC2=C(C1)c1ccc(Cl)c(Br)c1C2 |
23,536,618 | COc1cc(Nc2ncnc(-n3c(NCc4ccc(F)cc4)nc4ccccc43)n2)cc(OC)c1OC |
136,914,675 | COCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F |
70,788,252 | COCC[C@]1(O)CCN(C(=O)c2cccc(C(C)=O)c2)C[C@H]1C |
23,140,185 | Cc1cccc(NC(=O)N2CC(N3CCc4ccccc43)C2)c1 |
70,170,993 | CCCCCCCCCCCCN(C(N)=O)C1CCCCC1N(CCCCCCCCCCCC)C(N)=O |
155,592,623 | Cc1cc(N(CCCC(O)CN(C)CCN(C)C)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1 |
141,495,270 | Fc1cc2n(c1)CCNC2 |
99,660,567 | CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1 |
60,108,485 | CCCCCC1CCC(OC(=O)C2CCC(CC)CC2)C(F)C1 |
59,980,462 | CC(=O)S[C@H]1CC(C(=O)c2ccccc2)N(C)C1 |
53,905,764 | CCCCCn1ncc2c(Cl)c(C(=O)OCC)c(C)[n+]([O-])c21 |
24,249,809 | CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 |
53,476,008 | C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(Cl)c(Cl)c2)nc2ccc(S(C)(=O)=O)cc12)c1ccccc1 |
29,875,363 | CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(C)cc2ccccc21 |
155,694,117 | C=C(C)/N=C(\N)c1[nH]cc(-c2ccncc2)c1C.CCCCCCC |
141,054,784 | CCc1cccc(-n2cnc(Cn3ccnc3CC)c2)c1 |
160,140,570 | O=S(=O)(O)O.O=S(=O)([O-])[O-].[Ag+].[K+] |
86,648,459 | CONC(=O)c1cnc(N2CC[C@H](NC(=O)c3nc(Cl)c(C)[nH]3)[C@H](OC)C2)s1 |
41,504,481 | O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2F)C1 |
142,877,976 | COC(=O)C1=C(C)SC(C)C1C1C=CC=CC1 |
800,250 | CCc1cc2c(=O)n(-c3ccccc3)c(SCC(N)=O)nc2s1 |
59,454,464 | CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccnn3CCc3ccccc3)cc2)CC1 |
2,292,475 | Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OS(=O)(=O)c3ccccc3)ccc12 |
155,332,438 | Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]3OC(n4ncc5c4NN=NC5N)[C@H](OP(=O)(O)OC[C@]24C[C@H]14)[C@@H]3O |
68,595,226 | C=CC[Si](CC=C)(N1CCCCC1)N1CCCCC1 |
59,173,009 | Cn1nc(F)nc1C(F)(F)F |
137,242,651 | C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C |
69,480,502 | CC(C)(C)OC(=O)NCC1(c2ccccc2)SC(N(C(=O)C(C)(C)C)c2ccccc2)=NN1C(=O)C(C)(C)C |
20,891,305 | O=C(c1ccc(Cn2c(SCc3ccccc3F)nc3ccncc32)cc1)N1CCCC1 |
125,023,696 | Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCN(C(=O)c3ccccc3)C2)n1 |
54,417,457 | C=CC=CC(=CC=Cc1ccccc1)C(=O)OCCCCCCCC |
16,373,410 | COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(C)c2)cc1 |
30,129,446 | Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1 |
170,931,997 | [H]/N=C1\N(CC(F)(F)F)C2CNC(C3C(OC)NCNC3C3CC3)NC2N1CC1CCC(C2NC(C(F)(F)F)CN2C)C(F)C1 |
139,517,790 | Cc1ccc([C@H](c2ccc(F)cc2)C2CCN(C(=O)N3CCC4OCC(=O)N[C@@H]4C3)CC2)cc1 |
8,147,031 | Cc1ccc2c(CC(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)coc2c1 |
67,348,200 | CNc1ncc2c(n1)N1CCC[C@H]1CN(c1ccc3oc(=O)n(C)c3c1)C2=O |
70,093,305 | Cc1c(CCN2CCC[C@H]2Cc2c(C(N)=O)sc3ccccc23)[nH]c2cc(C#N)ccc12 |
143,129,570 | CN(c1ccc(C2=CC3CC3(N3C4=CC=CC5CC45c4ccccc43)C=CC2)cc1)c1ccccc1-c1ccccc1 |
5,765,909 | COc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 |
143,656,961 | CC[S+]([O-])c1cccc(-c2cc(N)c(OC)c3[nH]c4ncc(C)cc4c23)c1.O=CC1CC1 |
59,830,207 | COC(=O)Cc1cccc(CN(C)CCN2CCN(C(=O)OC(C)(C)C)CC2)c1 |
143,009,911 | C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)NSc2ccccc2Cl)cc1 |
166,916,166 | Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)c2ccccc12 |
95,525,030 | CCNc1ncc(CN2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)cn1 |
59,300,609 | CCOCCOc1cc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)c(Br)cc1C(C)(C)C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.