CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,256,022 | COCCCNC(=O)Nc1ccn(-c2cccc(F)c2)c1 |
161,643,815 | C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cn[nH]c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.OB(O)c1cn[nH]c1 |
18,884,676 | Cc1nc2c(-c3ccc(Cl)cc3)c(C)nn2cc1C(=O)Nc1cccc(C(F)(F)F)c1 |
135,144,434 | CN(C)CCC(N)c1ccc(C#N)c(CN2CCN(c3ccccc3)CC2)c1 |
2,566,616 | CC[C@@H](C(=O)OCC(=O)Nc1cccc(F)c1)c1ccccc1 |
165,096,793 | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
70,051,172 | CCOC(=O)C1(CNC(=O)[C@H]2CCCN2C(=O)CCCCC(C#N)(c2ccccc2)C(C)C)C=CC=CC1 |
22,408,161 | COc1cccc(Cc2ccc(CC#N)cc2)c1 |
118,100,568 | CCCCOCc1cn(C[C@H]2CN(c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c(F)c3)C(=O)O2)nn1 |
59,539,698 | C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2F)cc(C(O)C(F)(F)F)c1)c1cncc(F)c1 |
96,732,106 | C[C@H](O)C1CNC1 |
129,027,505 | CO[P+](=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
20,255,301 | [H]/N=C/C1CCCC(CCCC)C1CCCC |
27,161,419 | O=C(NNc1ccccc1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO |
70,011,259 | CCOC(=O)c1cnc2c(CC)cc(C#N)cc2c1NCc1cc(OC)ccc1OC |
130,300,544 | O=C(C=CC1=C(Br)CCCC1)c1ccccc1 |
154,206,088 | C=CC(C=C)[SiH2]c1ccccc1[SiH2]C(C=C)C=C |
75,175,975 | CCOC(=O)c1nccc(C(F)(F)F)c1C#N |
137,299,381 | O=C(C1CC1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1 |
87,271,822 | CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)nc1N(C)C |
134,577,457 | O=C(c1nc2n(n1)C(C(F)(F)F)CC2)C1CCC1 |
76,504,010 | O=C(O)C1=C(c2c(O)c(=O)c2=O)CSC2CC(=O)N12 |
89,806,176 | NC(=O)c1ccc(C(=O)NCc2ccc(C(=O)NCCN3CCNCC3)cc2)s1 |
143,216,979 | CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C1=NN=C(c2ccc(Cl)cc2)OC1 |
145,763,058 | CN1[Si]NN[Si]1 |
170,780,098 | CC(C)c1cccc2sc3ccc(N(c4ccccc4)c4ccc5c(c4)[C@]4(CCc6ccc(N(c7ccccc7)c7ccccc7)cc64)CC5)cc3c12 |
157,808,523 | c1cc(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cc(-c2ccc3oc4cccnc4c3c2)c1.c1cc(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cc(-c2ccc3oc4ccncc4c3c2)c1.c1cc(-c2ccc3oc4cccnc4c3c2)cc(-c2cccc3c2-c2ccccc2-c2ccccc2-c2ccccc2-3)c1.c1cc(-c2ccc3oc4ccncc4c3c2)cc(-c2cccc3c2-c2ccccc2-c2ccccc2-c2ccccc2-3)c1 |
161,052,218 | Cc1c2ccccc2c(-c2cccc3[se]c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c23)c2ccccc12.Fc1c2ccccc2c(-c2cccc3[se]c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c23)c2ccccc12.[C-]#[N+]c1c2ccccc2c(-c2cccc3[se]c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c23)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)[se]c3cccc(-c5c6ccccc6c(-c6ccccc6)c6cc... |
69,154,228 | O=C(O)N1CCN(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)CC1 |
165,089,428 | CC1(C)c2cc(C3CCCCC3)ccc2-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccccc3C3CCCCC3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C5CCCCC5)ccc3-4)c3c(C4CCCCC4)ccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C5CCCCC5)ccc3-4)c3cccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc... |
53,307,925 | CCCCN/C(N=C(N)N)=N\Cc1ccc(Cl)cc1 |
146,578,560 | CC(C)(C)c1cc(-c2cccc3sc4ccc(C5c6ccc(C(C)(C)C)cc6-c6cc(C(C)(C)C)ccc65)c(C(C)(C)C)c4c23)cc(C(C)(C)C)c1 |
140,157,848 | CCO[Si](C)(CCCCCCOC(=O)C(C)(C)Br)OCC |
118,799,250 | NNc1ccc(C(=O)O)cc1O |
57,446,795 | Nc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCO)cc3)n2)cc1 |
163,196,266 | Cc1nn(-c2cncc(F)c2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(CO)cc3[nH]ccc23)n1 |
71,326,990 | COc1ccc(C(C)c2cc(Br)c(OC)cc2OC)c(OC)c1 |
18,988,176 | COc1cccc(C(=O)NC2CC3CCC(C2)N3C)c1C |
67,327,415 | CC(=O)NC1(c2ccccc2)CCN(CC(=O)N2C[C@@H]([C@H](C)Oc3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1 |
163,480,572 | C[S+](OCc1nnn(Cc2ccccc2)c1-c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12)C(C)(C)C |
89,830,669 | CC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)O)C12 |
16,190,026 | CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1cccc(OC(F)(F)F)c1 |
2,814,393 | FC(F)(F)c1ccccc1-c1nnc(-c2sc3ccccc3c2Cl)o1 |
139,587,489 | CC=C(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C=CCC(C)(O)C=Cc1[nH]c(OC)c(OC)c(=O)c1C |
58,782,825 | CCc1ccc2c(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7c8ccccc8c(-c8c9ccccc9c(-c9ccc%10c(c9)C(CC)(CC)c9ccccc9-%10)c9cc(CC)ccc89)c8cc(CC)ccc78)ccc5-6)ccc3-4)c3ccccc3c(-c3ccccc3)c2c1 |
88,311,495 | O=P(O)(O)C(C1CNCC(S)C1)P(=O)(O)O |
18,387,446 | CS(=O)(=O)CCC1=CC(=O)N(Cc2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1 |
100,760,934 | Fc1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 |
2,765,006 | FC(F)(F)c1cnc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)c(Cl)c1 |
143,066,789 | C=C(c1ccc(Cl)cc1)c1ccc(-c2cn(C(C(=C)/C=C\C=C/C)(c3ccccc3)c3ccccc3)nc2C)nc1 |
1,206,923 | O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl |
126,142,465 | COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 |
164,108,944 | Nc1ccccc1COC(=O)CO |
45,274,013 | Cc1ccc(-c2nc(-c3cccnc3)cs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1 |
155,780,666 | CS(=O)(=O)N[C@H]1CCN(c2cnc(C(F)(F)F)nc2)[C@H]1COC1CCC(c2ccccc2)CC1 |
154,664,900 | Cc1ccc(C2=NOC(c3cc(C)c(/N=C/N(C)C)cc3C)C2)cc1 |
129,262,313 | C=C1c2ccccc2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N)[C@@H]3[C@@H](O)[C@H]12 |
45,789,982 | Clc1cccc(-c2csc(Br)n2)c1 |
140,625,305 | CC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1 |
145,319,700 | CC.Cc1c(-n2nccn2)sc2[nH]c(=O)n(C(C)(C)C(=O)O)c(=O)c12 |
88,888,823 | CCCCC/C=C\C/C=C\CCCCCCCCCCC(O)(O)CCCCCCCCCC/C=C\C/C=C\CCCCC |
58,448,855 | Nc1ncccc1NCc1cc(CC(=O)C2=NCC(=O)CC2)ccn1 |
168,769,090 | CCc1cc(Nc2nc(NC3CCOCC3)c(-c3cc(C)ns3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1 |
59,192,419 | CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(Sc4cccc(Cl)c4)ccc32)CC1 |
20,611,810 | [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC(C)C1 |
40,201,694 | O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCCC1 |
138,646,685 | O=C(Nc1ccc(F)c(NC(=O)C2CCCS2)c1F)c1cc(NC(=O)C2C(c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl |
145,969,977 | C=C(C)C(=O)N(Cc1ccc(Br)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 |
60,074,525 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccc(F)cc2)[C@@H](O)[C@H]1O |
5,107,960 | COc1cc(C(=O)Nc2ccn(Cc3ccc(C)cc3)n2)cc(OC)c1OC |
118,494,106 | C[C@H](Nc1nc(N)ncc1-c1cncs1)c1nc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1 |
87,915,086 | C#Cc1cncc(C2=CC[C@H]3CNC[C@@H]23)c1 |
145,093,559 | CCc1ccc2c(n1)C1NC(c3cccc(-c4ccc5ccc6c(c5n4)NC(C)C=C6)c3)=CC=C1C=C2 |
145,010,594 | COC(CCc1csc2c(Oc3ccccc3)ncnc12)COC(=O)c1cccc(Cl)c1 |
67,141,128 | Cc1ccc(C)c(N2CCN(C(=O)[C@H](CO)NS(=O)(=O)c3ccccc3)CC2)c1 |
44,423,587 | O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 |
69,449,339 | COc1ccc(Nc2c(N)cncc2Br)cc1 |
3,810,417 | CCCCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 |
161,462,110 | Cc1cccc(C(CC(=O)CCCN2CCCC2)c2cn(Cc3ccccc3)c3ccccc23)c1 |
160,027,584 | Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=N/c5ccc(N6CCN(CCOCCO)CC6)cc5)c(O)[nH]c4c3)c2)n(C)n1 |
160,278,944 | CC(N)c1c(-c2ccccc2)ccc2cncn12.CC(NCc1ccc(C#N)cc1)c1c(-c2ccccc2)ccc2cncn12.N#Cc1c(-c2ccccc2)ccc2cncn12 |
160,166,118 | CC(=O)N1CCC(CNC(=O)c2cnc3c(S)cc(C)cc3c2)CC1 |
141,739,042 | C[C@@H](OC(C)(C)C)[C@H](CN[C@@H](Cc1ccccc1)c1nc(C(=O)O)n[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21 |
153,978,074 | [N-]=[N+]=NC1CCN(C(=O)O)C(C(=O)O)C1 |
141,757,136 | COc1cc(N2CC3CCC(C2)C3/N=C2\NN3CCCN=C3N2c2ccc(F)c(F)c2)ccn1 |
156,809,571 | N/C(=N\c1ccccc1)N1CCCC(N2c3ccccc3CCc3ccccc32)C1 |
75,387,083 | CCC(O)(CC)CNS(=O)(=O)c1ccc(Br)cn1 |
97,132,651 | O=C(CCC(F)(F)F)N1CCC[C@H](c2nccn2Cc2ccncc2)C1 |
71,077,140 | CCNCc1cc(=O)c2ccccc2[nH]1 |
164,865,739 | C[C@H](N)Cc1c(F)c2c(NCc3ccncc3F)nc(Cl)nc2n1C |
86,647,926 | CCOC(=O)NC(=S)Nc1cc(OC)cc(-c2ccc3c(c2)OCCO3)n1 |
45,072,256 | CC1=Nc2cccc(C)c2C1 |
17,838,462 | Fc1ccc2c(c1)nc(C(F)(F)F)c1nc(-c3ccc[nH]3)n(CCN3CCNCC3)c12 |
5,856,183 | CNC(=S)N/N=C\c1cccc(O)c1 |
25,477,727 | COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)C3=C(C)OCCO3)C2)c(OC)c1 |
144,423,843 | CNc1cccc2c(Br)ccc(NC)c12 |
49,665,161 | CCCc1noc(-c2ccnc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)n1 |
71,871,747 | Cc1nnc(-c2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)o1 |
161,637,004 | CC(C)(C)c1ncc(CSc2cnc(CC(=O)CC(=O)O)s2)o1.CC(C)(C)c1ncc(CSc2cnc(NC(=O)CC(=O)Nc3ccn([C@@H]4O[C@H](CO)C(O)C4(F)F)c(=O)n3)s2)o1.Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1 |
141,712,087 | CC(C)Oc1ccc(Nc2ncc(C(F)(F)F)c(OC(C)(C)C)n2)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.