CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
2,557,542 | CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cn(CCC#N)nc1-c1ccccc1 |
169,264,326 | COc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)nc2ccccc12 |
869,769 | Cc1ccc(OC[C@H](O)CN2CCN(CCO)CC2)cc1C |
97,954,942 | CCOc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)cc2)cc1 |
129,524,847 | CCOc1ccccc1NC(=O)NCC[C@@H](CCO)c1ccsc1 |
58,103,745 | CCOc1ccc(/C=C/[C@H]2C[C@@H](C)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2OC(C)=O)cc1 |
141,683,076 | CCCNc1ccnc(-c2ccccc2)c1NC(=O)c1cc2cccnc2s1 |
129,626,450 | COC(=O)c1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1 |
136,393,534 | C[C@@H]1CNCCN1c1nc(O)c(/C(Cc2ccc(Cl)cc2C(F)(F)F)=c2\ccc3c(c2)C=NN=3)s1 |
884,890 | CCc1cccc(C)c1NC(=O)[C@@H](CC)c1ccccc1 |
160,237,395 | Cn1cc(-c2nc(C(=O)C[C@H]3C[S+]([O-])C[C@@H]3O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1 |
88,667,072 | C[n+]1c2ccccc2nc2ccccc21.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1 |
140,154,363 | C[C@@H](NC(=O)OCC1CN(c2c(F)cc(C#N)cc2F)CCC1c1ccccc1)c1cccc2ccccc12 |
134,787,339 | O=Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2=O)c1 |
66,819,706 | N[C@@H](CO)C(=O)O.O=C1CNC(=O)N1 |
164,146,494 | Cc1ccc(C(C)CN(O)C(=O)O)cc1Cl |
168,424,250 | c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4ccc5oc6ccc7c8ccccc8n(-c8cccnc8)c7c6c5c4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4cccc5c4oc4c5ccc5c6ccccc6n(-c6ccccc6)c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4cccc5oc6ccc7c8ccccc8n(-c8ccccc8)c7c6c45)c(-c4nc... |
88,937,042 | CCOC(=O)SCCN1CCN(c2ccc(/C=C/c3cccc[n+]3C)cc2)CC1 |
88,201,586 | O=C(Nc1ccc(NC(=S)NCCc2ccc(F)cc2)cc1C(=O)c1ccccc1)c1ccccc1F |
132,112,487 | C=C(C)C(O)(C(=O)CC/C(C)=C/C1CC=CCC1)C1CC=CCC1 |
43,902,522 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccc(F)cc2)cc1 |
60,076,055 | Cc1c(/C(N)=N/c2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C)c(=O)n(-c2ccccc2)n1C |
166,084,048 | O=C(N1CCC(CNSc2ccc(OC(F)(F)F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1 |
142,715,228 | COc1ccccc1CNc1nc(S(C)(=O)=O)nc2c1cnn2-c1ccc(F)cc1 |
5,198,032 | COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)cc1 |
88,412,808 | O=NC1=CC=C(N=O)C(=O)C1 |
52,519,466 | O=[N+]([O-])c1cc(Cl)ccc1N1CCC[C@@H](N2CCCC2)C1 |
126,593,316 | C/N=C(C)/N=C(C)/C(N)=C\N |
87,175,975 | CCOP(=O)(O)Cc1ccc2cc(C(=O)O)c3cccc4ccc1c2c43 |
13,035,564 | COc1cccc(OC)c1C(=O)Nc1oncc1-c1ccc(C(F)(F)F)cc1 |
155,564,752 | CC[C@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21 |
155,606,712 | CN1[CH]N(c2cc(Oc3cccc(N(c4ccccc4)c4cc(C(C)(C)C)ccn4)c3)cc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc21.[Pt] |
163,399,856 | CC.CCNCCOCCOCCOC(=O)NCC(C)CC.[H][H].[H][H] |
40,398,871 | C[C@H]1CN(C(=O)c2nn(-c3ccccc3F)c3c2CCC3)CCO1 |
92,272,859 | O=c1c2c(oc3cc(OC[C@H]4CO4)ccc13)CCC2 |
154,628,678 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5n5c4nc4ccccc45)cc3)n2)cc1 |
58,004,411 | C1=Cc2n[nH]nc2C1 |
57,505,865 | CCOC(=O)CCCN1CCc2c(ccc(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c2C)C1 |
59,631,604 | Nc1nccc(NC2CC(N)C2)n1 |
152,749,940 | [O-][S+]1CCN(c2ncc3ncncc3n2)CC1 |
125,672,365 | Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1Cl |
126,572,791 | CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1ccc2c(-c3ccc(N4CCN(C)CC4)nc3)cc(C)nc2c1C |
72,195,253 | NC(CO)(CO)CCc1ccc2sc3ccc(Oc4cccc(Cl)c4)cc3c(=O)c2c1 |
136,671,411 | COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc4ccccc4n32)cc1 |
7,341,104 | COc1ccc(CC(=O)N[C@@H](C)c2n[nH]c(=S)n2C)cc1 |
143,724,853 | CC(C)CC(=O)N1CCC(c2ccccc2)[C@H]2CCCCC21.NCC(F)(F)F |
139,839,992 | OC1CCC(O)C1(Cc1ccccc1)Cc1ccccc1 |
159,942,660 | C.C.CC1(C)OC1CBr.C[C@H](O)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C.C[C@H](OCC1OC1(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C |
167,216,088 | C=CC(=O)CCc1cc2c(Nc3cc(-c4ccco4)ccc3OC)ncnc2cc1OC |
59,463,531 | CCc1c(C)c(C)c2c(c1C)c1c(n2C)C(C)(C)CC(C)C1C |
100,489,545 | CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(Cl)cc1 |
169,594,533 | CCC/C=C(/CCN(C(C)C)C(C)C)c1c(C)cccc1CCOC |
143,490,228 | N/C=C\C(N)=N/c1cc2ccccc2c(Oc2ccccc2F)n1 |
12,114,239 | Nc1nc2ccccc2c2c1nc(C1CCOC1)n2CCOc1ccccc1 |
2,069,137 | CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1Br |
88,311,962 | [C-]1=C(C2C=Cc3ccccc32)C=CC1.[Cl-].[Cl-].[Ti+3] |
154,070,968 | NC(=O)[C@H](CO)NO |
53,040,566 | COc1ccc(NC(=O)c2cc(C)n3nc(-c4ccsc4)cc3n2)cc1 |
52,938,407 | Cc1nc(NCCCCN2CCN(c3cccc(C)c3C)CC2C)c2nc(-c3ccccc3)n(-c3ccccc3)c2n1 |
68,405,339 | CN(Cc1ccccc1)c1cccc(-c2cc(NC3CCC(N)CC3)ncc2Cl)n1 |
92,610,364 | CNc1cc([C@H]2CCCN(C(=O)C3CCC3)C2)nc(-c2cccnc2)n1 |
40,509,903 | CCCCCC[C@](O)(c1ccc(OC)cc1)[C@@H](CN1CCCCC1)c1ccccc1 |
98,211,778 | Cc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2 |
125,790,011 | CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(Cl)c4)c3C)C(C(=O)OC)=C2C)cc1 |
94,018,577 | CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 |
7,268,350 | O=C(NC[C@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 |
136,845,043 | COc1cccc(/C=C2/S/C(=N/c3cccc4ccccc34)NC2=O)c1 |
136,870,524 | c1cc2c(cc1C1=NN/C(=N/C[C@H]3CCCO3)SC1)OCO2 |
86,656,617 | O=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2 |
141,404,569 | COc1cc2ncc(C(F)(F)F)nc2cc1F |
156,151,186 | NCc1n[nH]c(=O)c2ccc(-c3cncc(Sc4cccc(Cl)c4)c3)cc12 |
169,645,661 | Cc1cc(C#Cc2ccc(C3CCC(C)CC3)cc2)ccc1SC#N |
98,090,902 | Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1 |
136,607,165 | CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1c([O-])ccc2n[nH]nc12 |
144,508,365 | C1=Cc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc6c7cc8ccccc8cc7c7nc8ccccc8n7c6c5)ccc34)ccc2CC1 |
159,432,755 | CC(C)(C)C1N=NC2C(N)=CC=NN21.CC(C)(C)c1[nH]nc2c(N)ncnc12.CC(C)(C)c1c[nH]c2c(N)ncnc12.CC(C)(C)c1cnn2c(=O)[nH]c(N)nc12.CC(C)(C)c1nnc2n1C=CCC2=O.CC(C)(C)n1cnc2c(N)cccc21.CC(C)(C)n1cnc2c(N)nccc21.Cc1nc(N)c2ncn(C(C)(C)C)c2n1.Cc1nc2c(c(F)cn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(ccn2C(C)(C)C)c(=O)[nH]1.Cc1nc2c(nc(F)n2C(C)(C)C)c(=O)[nH]1... |
156,162,562 | COCCN(C)Cc1nc(C(C)C)ccc1[C@H]1CCOC1 |
67,493,815 | O=C(Nc1cccc2ccccc12)N1CCCN(C(=O)C2CCOCC2)CC1 |
3,528,921 | COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1cccs1 |
123,287,344 | CC(=O)OC(OC(C)=O)[SiH](C)C |
163,973,070 | [C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(C(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccc(C)cc1.[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(C(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccc(C)cc1.[C-]#[N+]c1ccc2c(oc3c(-c4ccc(C(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccc(C(C)C)cc1.[C-]#[N+]c1ccc2c(oc3c(-c4ccc(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccc(C(C)C)cc1 |
11,419,532 | CC(NC(=O)OCCCCO[N+](=O)[O-])C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
140,416,341 | C/C=C/C=C/C(=O)N(C)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 |
162,703,026 | CCCCc1cn2nc(OC/C(=C/F)CN)ccc2n1 |
166,848,812 | COc1cc(SC)ccc1NC(=O)OC(C)(C)C |
51,595,244 | CCN1CCC[C@H]1CN(Cc1ccccn1)CC(C)(C)CN1CCOCC1 |
89,483,780 | [N-]=[N+]=NC[C@]12CCC3C4C=CC(C(=O)NCCC(=O)N=O)=CC4CC[C@@]3(N)C1CC=C2C1=CCCNC1 |
121,485,239 | C=CCO/N=C1\CC2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(I)c(C(C)C)cc21 |
155,136,880 | C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(OC)c3)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1 |
136,478,157 | O=C(O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6[nH]c(c(-c7ccc(C(=O)O)cc7)c2n3)c(-c2ccc(C(=O)O)cc2)c6-c2ccc(C(=O)O)cc2)C=C5)[nH]4)cc1.[Mn] |
54,456,246 | COc1ccc(OC)c2c1CCOC2OC1(NC(N)=O)CCC(CCCl)CC1 |
57,181,383 | Cc1ccc(C)n1-c1ccc(O)c2ccccc12 |
5,525,102 | O=C1/C(=C\Nc2ccc(F)cc2)[C@@H](c2ccccc2)c2cccc(F)c21 |
70,836,672 | C1=CC2C(C=N1)c1ccccc1N2c1ccc(-c2cccc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)n3)n2)cc1 |
161,011,611 | CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.CC(=O)c1ccccc1CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1.CC(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c... |
87,769,086 | C=COC(COCCOCCO)OCC |
66,594,927 | CCCCCc1ccc2cc(N(C)CC(=O)O)ccc2c1 |
81,691,387 | COCCN(C)Cc1ccc(N)cn1 |
153,973,240 | CC(CC1COCCN1)Oc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1OCC[Si](C)(C)C |
73,352,334 | O=C1CC(c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)C2CCCCC2N1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.