CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
13,160,704 | C1CCC2=C(CC1)N=C(N1CCCCC1)SC2 |
92,284,281 | C[C@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)Cc3ccccc3)C(=O)[C@@H]2C1 |
127,028,905 | COc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)ccc1O |
88,571,030 | NC(=O)C1CCC(NN2CCC[C@H]2C=O)CC1 |
2,477,202 | COc1ccc(CNC(=O)c2sccc2C)cc1 |
98,097,362 | Cc1ccc(NC(=O)C[S@+]([O-])CC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 |
126,598,582 | N#CCC(=O)N1CCCC(Oc2ccnc3cc(C(N)=O)c(O)cc23)C1 |
16,193,950 | COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(C)cc2)cc1OC |
119,211,129 | O=C(O)CN(C(=O)c1ccn(-c2ccccc2F)n1)C1CCOCC1 |
168,890,614 | C=C(/C=C(\C(=C)F)C(=O)O)CNC=O.[Fm] |
157,274,472 | CCCCCCCCCCCCc1ccccc1.CNC1CCCCC1 |
129,413,230 | COC(=O)[C@H]1C[C@H]1c1cnc[nH]1 |
147,231,228 | CC(C)(C)P(C)(C)=[W] |
17,099,056 | COc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c(OC)c1 |
89,850,319 | CCCCC1CCC(C(F)(F)Oc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1 |
89,016,440 | C/C(=C\C(=C/Cc1ccccc1)c1c2ccccc2c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2cc3ccccc3cc12)c1ccccc1 |
269,230 | c1cn2nnnc2cn1 |
146,652,809 | CC(C)(C)N1CCN(C(C)(C)C)[C@H](CF)C1 |
49,790,121 | OC(c1ccccc1)c1ncc(-c2ccc(Oc3ccccc3)cc2)[nH]1 |
139,518,247 | Cc1cc2nc(CCCCC(=O)C[C@](C)(O)c3ccccc3)n(C(C)(C)C)c2nc1C(F)(F)F |
53,077,761 | CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)Nc1cccc(F)c1 |
168,203,778 | COC(=O)c1cc(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1 |
68,183,446 | O=C(OC1CCNC1)c1ccc2c(c1)-c1ccc3cccnc3c1NS2 |
171,346,346 | CCC(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
69,902,051 | CCCC(=O)N1C(c2cc(CO)cc(OC)c2)=NC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1 |
160,826,091 | CC(C)(C)O/C=N/c1cc2cccnc2c2ncccc12.CCCCOc1c(OCCCC)c2cccnc2c2ncccc12.COc1ccc(C(=O)C=C(O[AlH2])c2ccc(OC)cc2)cc1.Cc1ccccc1C(O)=CC(=O)c1ccccc1 |
170,105,308 | C/N=C/C(=C\N)c1c(OC)cc2ncc3c4c2c1oc1ccc(C(C)=O)cc1n4c(=O)n3C |
151,844,411 | CONc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1 |
30,209,364 | CCc1[nH]c(C(=O)OCC#N)c(C)c1C(=O)OC |
97,581,286 | CN1CC[C@H](Nc2ccc(Oc3ccccc3C#N)c(F)c2)C1=O |
2,610,165 | CC(C)[C@](C)(C#N)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 |
21,913,645 | CCCc1nc2c(N)nc(C)c(C)c2n1CCCCCSc1ccccc1 |
157,834,124 | CCN(CC)C(=O)c1cnn2ccc(C3CCN(S(=O)(=O)c4ccc(CCC(C)=O)cc4)CC3)cc12 |
136,769,047 | O=C(CC[C@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCC(Cc2ccccc2)CC1 |
118,608,260 | CC(O)(Cc1cn(-c2ccc(Cl)cc2O)nn1)c1ccc(F)cc1F |
132,416,773 | O=C(c1ccc(Oc2ccccc2)o1)N1CCNC(=O)C12CCCC2 |
157,688,605 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1 |
89,502,042 | COc1cccc(C(C)=O)c1CO |
25,723,692 | Cc1cccc(Nc2nnc(S[C@H](C)c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)s2)c1 |
69,534,515 | OC(CC1CCCN1)(c1ccccc1)c1ccccc1 |
167,320,096 | CC(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)C)cc5)c5c6c(Oc7ccc(C(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)C)cc9)c(c2c45)c86)C(=O)N(C(C)C(=O)N(C2CCCCC2)C2CCCCC2)C7=O)C(=O)N(C(C)C(=O)N(C2CCCCC2)C2CCCCC2)C3=O)cc1 |
153,296,654 | CCc1nn(CC)c(-c2cnccc2C(C)C)c1Cl |
10,487,388 | CCOc1ccc(N)c(Cl)c1 |
157,500,728 | CC[C@H](C(N)=O)N1CC(CNC(=O)CCC(=O)NC2CCCCCCCCCC2)CC1=O.CC[C@H](C(N)=O)N1CC(CNC(=O)CCC(=O)ON2C(=O)CCC2=O)CC1=O.NC1CCCCCCCCCC1 |
125,140,673 | C[C@H](S[C@@H]1CCN(c2cnn(C)c2)C1=O)C(=O)OC(C)(C)C |
142,529,622 | C=O.C=O.CC(C)N(C)C(=O)CCCC=O.CC(C)N(C)C(=O)CCCCCC=O.CNC(=O)Nc1c2c(cc3c1CCC3)CCC2.CNC(=O)Nc1c2c(cc3c1CCC3)CCC2.[H][H].[H][H].[H][H].[H][H] |
143,194,594 | CC.Cc1cc(C2C=CC=C2)ccc1C1C=CC=CC1 |
137,125,776 | O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1O |
62,734,708 | Cn1ncc(-c2n[nH]c(-c3cccs3)n2)c1N |
39,948,414 | COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)ccc2c1 |
141,835,688 | CC.CSc1cccc(C#N)c1 |
145,441,546 | C1=CC(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)CC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)c2)=C1 |
90,481,989 | O=[N+]([O-])c1ccc(NN=C2CCCCCCCCC2)c([N+](=O)[O-])c1 |
90,478,581 | C[C@@H]1C(=O)c2cc3c(cc2CCN(C)Cc2c1ccc1c2OCO1)OCO3 |
20,747,615 | Cc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)c2c(n1)CCCC2 |
124,500,351 | CCCn1nc(C)c([C@H](C)OCCN)c1C |
58,622,666 | N#CC(C(=O)Nc1ccccc1)C(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1 |
141,666,074 | CS(=O)(=O)C1CCC(OCC(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)[C@@H](O)C3)CC1 |
170,642,169 | COc1nc(N[C@@H]2CCN(CCF)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4c3)c12 |
459,031 | CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
59,992,449 | COC(=O)[C@H]1C[C@@H]1COc1cc(=O)oc2ccc(Cl)cc12 |
157,146,917 | C.CC(C)/C1=C/c2ccccc2CC(C(C)C)c2ccccc21.CC(C)C.CC(C)C(=O)CCC(=O)CCC(C(=O)C(C)C)S(=O)(=O)O.CC(C)C(=O)CCN1C(=O)CC(C(C)C)C1=O.CC(C)CC(=O)C(C)C.CC(C)CCCCC(=O)C(C)C.CC(C)CCCCCC(CC(C)C)C(=O)O.CC(C)CCCCOCCCCC(C)C.CC(C)NCCC(=O)C(C)C.CC(C)NCc1ccc(C(C)C)cc1.CC(C)OC(=O)C(C)C.CC1=C2CCCCCCC2C(C(C)C)=NC1 |
68,301,872 | CN(C)C(O)C(O)N(C)CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1C |
146,310,502 | CN1CCN(CCOc2ccc(N3CCN(C(=O)[C@@](C)(c4ccccc4)n4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc2)CC1 |
5,295,895 | Cc1c(N(S(C)(=O)=O)S(C)(=O)=O)cc(S(=O)(=O)NC2CC2)cc1[N+](=O)[O-] |
142,434,902 | Nc1cc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3nccs3)C2)[nH]n1 |
57,813,729 | CCNC(=O)Nc1nc2cc(-c3ccncc3)cc(-c3cccnc3)c2s1 |
89,077,422 | CC#CCC(C)[C@H](O)C=C[C@@H]1[C@H]2C/C(=C/CCCC(=O)O[C@H](C(=O)OC)C(C)C)C[C@H]2C[C@H]1O |
32,050,286 | COc1ccccc1NC(=O)Cc1noc(COc2ccc(C)cc2[N+](=O)[O-])n1 |
54,703,081 | CCc1cc(-c2ccc(OC(F)(F)F)cc2)cc(C)c1-c1c(O)cc(C)oc1=O |
139,630,084 | C=Cc1ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 |
147,749,611 | CCCOc1ccc2c(c1)Cc1c(C(N)=O)ncc(-c3cccc(NC(=O)OCc4ccccc4)c3F)c1-2 |
141,849,172 | CC.CC1(C)CCCCc2cc(F)c(F)cc21 |
84,801 | Cc1ccc(O)c([N+](=O)[O-])n1 |
67,425,958 | NC(=O)c1ccc(C(F)(F)F)c(C(=O)c2ccccc2)c1N1CCNCC1 |
121,447,653 | C[C@H](c1ccc(C(=O)NO)cc1)[N+]1(C)C=CC(Cl)=C1Cl |
59,256,405 | CN(C(=O)Cl)c1ccccc1SSCCC(=O)NCCOCCC(=O)OC(C)(C)C |
160,388,719 | CN1CC[C@@H](CC(=O)c2nnc(C(C)(C)C)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1 |
21,914,982 | CCOC(=O)c1nc(N)sc1Cc1ccc(I)cc1 |
125,991,631 | COC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccccc4F)C3=O)o2)cc1 |
155,512,500 | COc1ccc(CNC(=O)c2cccc([S+](C)[O-])c2)cc1 |
100,012,488 | CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 |
59,367,713 | CCOC(=O)N1C=CC(c2c(-c3ccc(F)cc3)nc3c(C)c(C)c(Cl)nn23)C=N1 |
129,302,661 | C=Cc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2 |
164,562,024 | CNC/C=C1/C(=O)NCC1C |
155,303,082 | Cc1cccc(CS(=O)(=O)NC23CC(NC(=O)COc4ccc(C)c(C)c4)(C2)C3)c1 |
137,390 | CC1(C)CC1C1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C |
53,725,964 | COc1ccc(CNC(CN)Cc2cccnc2)c(OC)c1 |
23,161,249 | CC(Br)c1cnc(N)nc1N |
160,438,631 | C.C.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)... |
145,229,807 | N#Cc1c(Cl)nc2ccccc2c1Nc1ccc(Cl)c(Cl)c1F |
135,201,897 | C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1/C=N/[S@+]([O-])C(C)(C)C |
141,388,295 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)C(=O)O |
160,814,374 | Cc1ccc(CC(=O)C2CN(c3cc(C)c4c(=O)c(C(=O)O)cn(-c5ncns5)c4n3)C2)nc1C |
129,304,535 | COc1cc(OCc2ccc(C(F)(F)F)cn2)ccc1-c1nc(-c2ccc(Cl)nc2)[nH]c1I |
160,922,591 | CCCC(C)Cc1ncc2c(N3CCC(NC)CC3)ncc(C3CCC(O)CC3)c2n1 |
142,651,981 | CCOc1cccc(NC(=O)CCC(N)=O)c1 |
71,207,745 | CCOC(=O)C(C#N)=c1sc(=CNc2ccc(S(=O)(=O)NC(C)=O)cc2)c(=O)n1CC |
146,233,604 | CCC(OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(CC)C(OC)CC1C)/C(C)=C/C1CCC(O)C(OC)C1 |
19,703,375 | COc1ccccc1CCNC(=S)Nc1nccnc1Cl |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.