CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,104,695 | CC(C)(C)OC(=O)CC1CCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc(N2CCCC2CC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)CC1CCCN21.N#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)CC3CCCN43)CC2)cc1.O=C1CC2CCCN2c2ncc(CO)cc2N1 |
42,601,571 | C[N+](C)(C)C1Cc2ccccc2C(c2ccccc2)C1 |
153,582,050 | C=O.CCC(=O)CCCCCCc1ncc(-c2ccc3ccncc3c2)[nH]1.CCN1CCC2(CC1)CC2.CNC |
87,919,782 | CCC(O)(C#C/C=C(/C)c1cccc(OCc2cccc(C(O)O)c2)c1)CC |
46,274,675 | COc1cccc(CNC(=O)c2ccc3c(=O)nc4c(-c5cccc(C(F)(F)F)c5)n[nH]n4c3c2)c1 |
58,077,164 | Cc1cc(F)cc(N2CCCc3oc(-c4csc(C)n4)nc3C2)c1 |
71,223,966 | O=c1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2c(-c2ccccn2)nn1-c1ccccc1 |
6,992,198 | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |
170,220,373 | c1ccc(-c2cc3sc4ccccc4c3cc2N(c2ccc3c(c2)-c2cccc(-c4ccccc4)c2CC3c2ccccc2)c2ccc3oc4ccccc4c3c2)cc1 |
9,804,616 | N#Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12 |
67,245,361 | C[C@H](c1ccc(-c2cccnc2OC(F)F)cc1)N1C(=O)c2ccccc2C1=O |
83,864,278 | O=C(O)c1cc(NC2CC2)nc(C2CC2)n1 |
126,627,944 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4-c4ccc5c6ccccc6n(-c6ccc7ccccc7c6)c5c4)c3)cc2)cc1 |
88,102,161 | C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)SC/C=C/C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C |
159,847,256 | CC1(C)c2ccccc2-c2cc3c(cc21)c1cc2ccccc2cc1n3-c1ccc(-n2c3ccccc3c3ccccc32)cc1.CC1(C)c2ccccc2-c2ccc3c4c5ccccc5ccc4n(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3c21.c1ccc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)nc1 |
30,373,881 | FC(F)(F)c1nnc2sc(-c3cc(-c4ccccc4)n[nH]3)nn12 |
89,294,436 | CC(Cc1nc2c(c(=O)n1-c1ccc(Cl)cc1)NCN2CC(F)(F)F)C(F)(F)F |
95,869,820 | CSc1ccc(CN2CCN(C[C@]3(O)CCCNC3)CC2)cc1 |
97,627,508 | CO[C@H](C)c1cc(Cl)nc([C@@H](C)OC)n1 |
67,430,550 | CCOC(=O)c1csc(CC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)n1 |
98,203,570 | CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)N2C(CC(=O)N[C@@H](C)c3ccccc3)=CSC2=N1 |
166,052,519 | Cc1c(C2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12 |
68,572,990 | CCOc1n[nH]c(Br)c1-c1ccc(Cl)cc1 |
163,607,596 | COc1cc(OC)c2c(c1)N(CC1C=CC(F)=CC1)C(O)C(Cc1ccccc1)=C2C |
129,512,165 | Cc1cccc(CO[C@H]2CCOC3(C2)CN(C(=O)c2c[nH]c4ccccc24)C3)n1 |
146,288,607 | Fc1cc(OCC(F)F)cnc1NSc1c[nH]c2c(Cl)c(C(F)F)ccc12 |
130,199,600 | CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccc(Cl)cc2OCCN2CCS(=O)(=O)CC2)CC1=O |
100,689,739 | CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 |
144,052,274 | C=Nc1ccccc1N(CC)CN1CCC(C(=O)NC(CC)CC)CC1 |
14,151,757 | CNC(=O)C(P(=O)(O)O)P(=O)(O)O |
159,424,450 | C.C.CCCCCCCCCc1ccc(OCCOP(=O)(O)O)cc1 |
118,057,776 | COC(=O)c1cncc(Br)c1N1CCC(NC(=O)OC(C)(C)C)CC1 |
123,572,738 | CCCOc1cnc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2 |
161,112,344 | CCC(CC)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)OC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)s1.CCC(CC)N1C(=O)[C@H](CC(=O)OC(C)(C)C)OC(c2cccc(Cl)c2)C1c1ccc(Cl)s1 |
136,633,847 | COc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC.COc1cc(C(=O)N/C(N)=N/c2cccc(-n3ccc4ccccc43)c2)cc(OC)c1OC |
85,960,601 | COc1ccc2[o+]cc(-c3ccccc3)cc2c1 |
154,972,531 | Fc1ccc(C2CC2NCCC2CCNCC2)c(OCc2cccnc2F)c1 |
75,506,550 | COC(=O)C[C@@H](C)OC(=O)c1ccsc1 |
66,926,264 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.c1cncnc1 |
69,782,090 | COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1N=C2c1cc2cc(F)ccc2[nH]1 |
169,134,646 | CC.COCCOc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)nc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c2c1CCC2 |
157,138,684 | CSCCCN(CCC1=CCc2ccccc21)Cc1ccc(/C=C/C(=O)CO)cc1 |
141,313,880 | CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1 |
145,959,062 | C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]12CCC[C@@](C)(CO)[C@H]1[C@H](O)[C@]3(O)O[C@@H]2O |
52,250,264 | CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1 |
163,441,517 | CC1=CC(C)=C(NC2=NC(Nc3c(C)cc(C)cc3C)C(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4c(s3)CCC=C4)C(C)=C2)C(C)C1 |
21,183,574 | CCCCCCCCCCCCCCCCCCC(CCCC(=O)O)C(=O)O |
139,509,193 | COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CCCN(c3ncc(F)cn3)C2)nnc1C1CCC1 |
118,774,946 | O=C(CCC(=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1)c1ccc(F)cc1 |
147,945,814 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CC(=O)C1CCCC1 |
227,629 | CCc1ccc2c(c1)CCC(=O)O2 |
95,067,725 | CCCn1c(=O)c(C)nc2cc(-c3noc([C@@H](NC(=O)c4ccco4)C(C)C)n3)ccc21 |
3,133,605 | COn1c(=O)c(=O)n(O)c2ccccc21 |
71,548,359 | Cc1sc(-c2ccccn2)nc1-c1ccc2c(c1)OCC(c1c(F)cccc1F)N2 |
139,345,819 | C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)cccc4Cl)nccc23)CC1 |
89,205,809 | CCC(C)(COCOCCSCC(C)C(N)O)C(O)OC |
166,104,702 | CCC1CN(C(C)C)CCC1OC |
87,646,795 | O=C(O)CCC(=O)O.O=CCCC=O.[Ir] |
138,501,993 | CCCc1nc(Cl)nc(N(C)C2CCOCC2)c1C |
141,111,362 | COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1[N+](=O)[O-] |
58,697,362 | [C-]#[N+]CCOP(C)OCCCCCCNC(=O)c1ccc(ONCC)nc1 |
167,404,479 | CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CCC(C)(C)C(=O)O)NC(c2ncoc2C)=N[C@@H]1c1cccc(F)c1C |
99,955,677 | COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@@H]2[C@@H]31 |
23,110,056 | Cc1cnc(N2CN(Cc3ccnc4ccccc34)C(C)(C)C2)s1 |
121,483,880 | CC1Cn2ncc(-c3ccc(F)cc3)c2CN1C(=O)NCc1ccccc1 |
153,350,534 | [H]/N=C/c1c(NC)cc(COc2ccccc2CC(=O)O)cc1-c1ccnc(CN)c1F |
142,430,855 | CCCCc1ccccc1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC=O)c3)cc2N=C(N)C1 |
153,798,941 | CO/C=C(/Oc1ccccc1Oc1cccc(Oc2ncccn2)c1)C(=O)O |
134,453,057 | O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(-c3cccc(-c4c5ccccc5cc5ccccc45)c3)c2)c1 |
72,321,131 | O=C(O)CCCCOc1cc(C(Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F |
139,526,237 | Oc1ccc(C(CCCc2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 |
124,808,666 | COc1c2c(cc3c1[C@H]1NC(=O)C[N@@+]1(C)CC3)OCO2 |
100,437,640 | Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(C)(=O)=O |
135,818,175 | COc1cc(/C=N\n2c(C)n[nH]c2=S)cc([N+](=O)[O-])c1O |
137,417,434 | Nc1ccc2c(sc3ccccc32)c1Cc1ccccc1 |
141,708,765 | CCCc1ccc(C(O)C(C)C(F)F)cc1 |
66,581,925 | O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4cccc(O)c4)cc3)nc3cc(C(F)(F)F)ccc32)C1 |
46,033,434 | CCc1cc(Oc2cccc(C)c2)nc(SCc2ccccc2)n1 |
139,672,469 | CCC1(CC)CCN(c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)C1 |
154,183,722 | O=C(NC1CCCCC1)NC1CCCCC1I |
100,651,539 | COc1ccc(-c2nnc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)s2)cc1 |
87,539,349 | CN(OCc1ccc(F)cc1)c1ccccc1 |
161,511,746 | CCCCCCCCP(=S)([S-])CCCCCCCC.CCCCCCCCP(=S)([S-])CCCCCCCC.[Ni+2] |
99,122,398 | O=C(c1cnc(-c2ccsc2)s1)N1CCCc2ccccc21 |
50,882,528 | CC(C)=NNc1nc2c(Cl)ccc(C(F)(F)F)c2s1 |
168,724,535 | C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN4CCN(CCCF)CC4)n2C)nn31 |
45,833,622 | CC(C)N(CC(N)=O)Cc1nc(Cc2ccccc2)no1 |
163,752,865 | CCC(CC)c1nccn1-c1cc(Cl)c(C(=O)N(C)C)cc1N=O |
142,004,357 | C=C(C)C(C)CCC(C)C.C=C(C)C1=CC=C(C)CC1 |
97,617,796 | CN(C)CCNC(=O)CO[C@@H]1CCCNC1 |
68,769,620 | O=C(NCc1ccccc1)C1c2cc(F)ccc2C(=O)N1Cc1ccccc1-c1ccccc1 |
2,881,119 | O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCCO |
129,996,979 | Cc1cc(C2CNCCN2)ccc1Cl |
110,201,033 | CCS(=O)(=O)N1CCOCCNC(=O)[C@H]2CCCC[C@H]21 |
160,358,079 | Cc1ccc(N2CC[C@@H](NC(=O)Cc3ccc(C(C)C)s3)C2)nn1.Cc1ccc(N2CC[C@H](NC(=O)Cc3ccc(C(C)C)s3)C2)nn1.Cc1ccc(N2CC[C@H](NC(=O)Cc3ccc(C(Cl)Cl)cc3)C2)nn1.Cc1ccc(N2C[C@@H](O)[C@@H](NC(=O)Cc3ccc(C(C)C)s3)C2)nn1.Cc1ccc(N2C[C@@H](O)[C@@H](NC(=O)Cc3ccc(C(F)F)cc3)C2)nn1.Cc1ccc(N2C[C@@H](O)[C@H](NC(=O)Cc3ccc(C(C)C)s3)C2)nn1.Cc1ccc(N2C[C@... |
87,226,316 | N#CCCCn1ccc2ccc3c4ccccc4cc3c2c1 |
57,326,662 | CC(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c1O |
71,041,437 | CC[C@@H](O)COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C |
23,291,358 | CCCOc1ncnc(C=O)c1-c1ccc(OC)cc1OCOC |
68,682,939 | N#Cc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)ccc1Cl |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.