CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,890,132 | Cc1cc(C)cc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c1 |
58,577,055 | CC(C)(C)c1ccc(N2CC3CN(CCC(=O)N4CC[C@@H](Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)C4)CC3C2)cc1 |
86,663,641 | CCCCCCCCCN[C@@H](CO)C(N)=O |
144,321,329 | N/C(=C\C(=N/Cc1ccccc1)c1cccc(-c2cccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)c1)c1ccccc1 |
68,654,639 | CC(C)(O)Cc1[nH]c2ccc(OC(Cc3ccc(Cl)cc3)C3CCCN3C(=O)OC(C)(C)C)cc2c1SC(C)(C)C |
57,642,187 | C=C(CCC)OO[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@@]2(C)C3OC[C@@H]2OC(=O)CC)C1 |
1,247,757 | O=C(Cc1cccs1)Nc1ccccc1Oc1ccccc1 |
139,486,912 | FC(F)(F)c1cc(Cl)cc(C2(C(F)(F)F)CC(CBr)=NO2)c1 |
68,166,030 | C=C(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCC(COC(=O)NC)(c1ccccc1)C2 |
20,531,550 | c1ccc(C/N=N/c2cccc3ccccc23)cc1 |
88,637,717 | NC(=O)CNC(=S)C(CCS)CCCCCCCCCCCCCCCC(=O)O |
57,873,379 | c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc34)cc2)cc1 |
145,796,847 | CN/C(NCCCCc1nc[nH]c1C)=C(/Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-] |
160,418,422 | CCOC(=O)Cl.CCOC(=O)NCCc1ccccc1.NCCc1ccccc1.NNc1ccc2c(c1)C(=O)NCC2.O=C1NCCc2ccc(I)cc21.O=C1NCCc2ccc([N+](=O)[O-])cc21.O=C1NCCc2ccccc21 |
92,176,023 | CCOC(=O)COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 |
85,327 | COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)=O)[C@@H](C2)N(C)CC[C@]315 |
87,050,401 | CCC(=O)Nc1ccc(C)n(CC(=O)NC2CCCCCC2)c1=O |
125,080,684 | S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1C[C@H]1CCCO1 |
159,287,916 | N#Cc1ccc(-c2ccc(/C=C/Cc3ccc(-c4ccc(F)cc4)cc3)cc2)cc1.N#Cc1ccc(-c2ccc(CCCc3ccc4ccccc4c3)cc2)cc1.N#Cc1ccc(-c2ccc(OC(=O)Cc3ccc(-c4ccc(F)cc4)cc3)cc2)cc1.O=C(Cc1ccc(-c2ccc(F)cc2)cc1)Oc1ccc(F)c(F)c1.[C-]#[N+]c1ccc(-c2ccc(C/C=C/c3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCOc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1.[C-]... |
39,047,187 | CSc1nnc(N2C(N)=C(C#N)[C@H](c3ccc4[nH]ccc4c3)C3=C2CC(C)(C)CC3=O)s1 |
60,079,349 | CC1=CCc2ccc(C)cc2C1=O |
186,881 | CCCCN(CCCC)S(=O)(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
155,074,371 | CC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4c(F)cccc4-c4cnn(C)c4)c3)ccc2n1 |
156,189,127 | CCc1cc(Cl)cc(N2CC[C@@](CCc3nnc(NC)s3)(NC(=O)OC(C)(C)C)C2)c1Cn1cnc2c(N)ncnc21 |
90,189,337 | FC(F)(F)Oc1cccc(CN2C(C(F)(F)F)=CSC2N2CCOCC2)c1 |
69,027,997 | O=C(O)NCC1CCC(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 |
170,038,916 | C=C1C[C@@]2(CC[C@@H](C(=C)C)[C@H](c3ccc(CN(CC)CC)cc3)C2)CO1 |
161,548,880 | CC(C)Oc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1=CCC(=O)C=C1.CCOc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(C)c1C1CCOCC1.CCOc1cc(C)c(Cl)cc1C(C)c1nc(Br)c2c(N)nccn12.Cc1cc(C(C)c2nc(Cl)c3c(N)nccn23)c(OC(C)C)c(C2CNC(=O)C2)c1F |
1,829,057 | CCc1ccc(-c2nnc3c4cnn(-c5ccc(Cl)cc5)c4ncn23)cc1 |
158,178,243 | CC(C)(C)c1ccnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)c1 |
143,643,401 | CC(C)(C)OC(N)=O.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12 |
52,510,420 | O=C(N[C@@H]1CCCC[C@@H]1C(F)(F)F)[C@@H]1Cc2ccccc2O1 |
15,249,421 | Cc1ccc2nc3c(ccc4nc5ccccc5nc43)nc2c1 |
98,041,821 | COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)N4CCN(c5cccc(C)c5)CC4)c3)CC2=O)cc1 |
86,601,676 | COC(=O)/C(=C/c1cc(-c2ccc(OCc3ccccc3)c(/C=C(\NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)ccc1OCc1ccccc1)NC(=O)OC(C)(C)C |
15,850,722 | O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1 |
170,615,934 | CC(CCC(=O)OCC1CCN(C)CC1)c1ccccc1CCN.Fc1cccc(F)c1 |
41,443,295 | Cc1nn(CC(C)C)c(C)c1CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 |
51,923,663 | COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@@H](C)Sc2ccccc2)c1 |
17,613,747 | CCOC(=O)c1cccc(NC(=O)c2cc3c(ccc4ccccc43)o2)c1 |
170,023,018 | c1ccc(C2(c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccc5ccccc5c3O4)c3ccccc3-c3ccccc32)cc1 |
90,256,223 | CC[Si](CC)(CC)OC(=O)/N=N/C(=O)OC1CCCCC1 |
166,626,003 | CCCCCC(C)Nc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1 |
59,401,645 | CN1CCN(C(=O)[C@H]2CCC[C@@H](NC(=O)c3ccc(-c4cccc(F)c4)nc3)C2)CC1 |
71,736,819 | NC(N)=NCCCCOc1cc(OCCCCN=C(N)N)c(C(F)(F)F)cc1NC(=O)Nc1ccc(NC(=O)Nc2cc(C(F)(F)F)c(OCCCCN=C(N)N)cc2OCCCCN=C(N)N)cc1 |
154,168,016 | O=S(=O)(C1CCCCCCC1)C1CCCCCCC1 |
40,130,594 | Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc(COc2ccc(F)cc2)no1 |
100,407,060 | C=CCN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 |
134,529,694 | c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4sc5ccccc5c43)c3ccccc3-c3ccccc3)cc2)cc1 |
164,522,260 | C=C(C)[C@H](CC)CCC(C)=O |
159,530,313 | C.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)O)cs1.COC(=O)C(CO)C[C@@H](C)Cc1ccccc1.COC(=O)[C@@H](CO)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)C)OC(C)=O)n1.COC(=O)[C@H](CO)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC... |
3,076,676 | CC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)c1ccc(Cl)cc1 |
136,862,554 | FC(F)(F)[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2cc(-c3nc4c5ccccc5ncn4n3)nn21 |
170,350,603 | CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccc5nnc(N)n5c4)c3)no2)C1=O |
67,725,636 | O=C(CCCCSCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1 |
96,375,541 | c1ccc(-c2nnc(CN3CCCCC[C@@H]3c3ccco3)o2)cc1 |
45,106,744 | O=C1CCCc2cc(S(=O)(=O)Nc3ccccc3)ccc2N1 |
72,345,616 | COc1cccc(CN(C)CC2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(NCCN(C)C)n4)n32)c1 |
154,824,125 | CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[... |
145,497,738 | CC(C)NSCc1cccc(N)c1 |
2,876,027 | Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2C)cc1 |
27,561,802 | Cn1c(NC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc(=O)n(C)c1=O |
23,548,523 | Cc1cccc(COC(C)C)c1F |
45,889,392 | CCc1cccc(NC(=O)NCc2cccnc2OC)c1 |
143,498,535 | CS/N=C(/F)c1ccc(C)c(C)c1 |
86,811,320 | O=[N+]([O-])c1ccc(Oc2cc(F)c(F)cc2Br)cc1 |
60,005,720 | Nc1nc(NC2CCN(C(=O)CCNC3CCCCC3)CC2)sc1C(=O)c1c(F)cccc1F |
66,700,176 | CC(C)(C)Oc1ncc(-c2cc(-c3ccc4cc(NS(C)(=O)=O)ccc4c3)c(N)c(C(C)(C)C)c2)c(OC(C)(C)C)n1 |
140,741,391 | CCC(NCCO)C(=O)NC1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(c2ccccc2)C1=O |
92,180,948 | Cc1sc(NC(=O)/C=C\C(=O)O)c(C(N)=O)c1C |
56,899,805 | CCN(Cc1noc(CC(C)C)n1)C(=O)c1cn2c(n1)CNCC2 |
22,713,215 | CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)o2)cc1 |
69,796,674 | O=C(O)CCNC(=O)c1ccc(CN(NC(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CC3CC2C2CCCC32)cc1 |
130,410,899 | CCc1ccc(N(c2ccc(CC)cc2)c2c(O)c(O)c(O)c(O)c2O)cc1 |
132,038,832 | C=C(/C=C\C(=C/C)c1cc2nccnc2c(NCC2CNCCO2)n1)N1CCOCC1 |
86,775,179 | COC(=O)c1nccn2cc(C)nc12 |
140,153,066 | FC(F)(F)C(I)C(I)C(F)(F)C(F)(F)C(F)(F)F |
108,500,731 | O=C(NCCN1CCNCC1)C(=O)Nc1cccc(Cl)c1Cl |
169,842,371 | [H]/N=C(C(\C)=N\[H])/c1ccc(N/C(=C/CC)C(C(P)/C(=N/[H])C(C)C)C2c3cc(F)cc(F)c3OCC23CC3)cc1 |
59,810,842 | CCc1nn(C(=O)NCc2ccco2)c2cc(-c3ccnn3-c3ccc(S(C)(=O)=O)cc3)ccc12 |
156,156,998 | [H]/N=C(/Cc1cccc(C(=O)NC[C@@H](O)CN(Cc2ccc(OC)cc2OC)C2Cc3ccccc3C2)c1)C1CCCC(C(C)=O)CC1 |
86,769,233 | CSC(SC)=C(C#N)C(N)(O)O |
70,670,486 | CN1CC(C2CCNCC2)c2ccc(N(C)c3ccc4c(c3)c(C3CCNCC3)cn4C)cc21 |
137,243,852 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)N[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)N[C@H]3[C@H]2O)c(=O)[nH]1 |
25,725,360 | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 |
160,533,684 | Cc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)ccc1N.Cc1ccc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)o1.Cc1cccc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1C.Cc1cncc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.NC1=N[C@H]2C(CN3C(=O)CCC3=O... |
167,162,391 | CC(O)OC1(c2ccc(C(F)(F)F)cc2)CCC1 |
69,069,723 | CN1CCC(Sc2ccc(NC(=O)c3ccc(F)c(F)c3)cn2)CC1 |
170,301,081 | c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c(-c2cccc3c2ccc2ccccc23)c1 |
138,656,738 | CCCCCC(=O)OCC(COC1CCCCO1)CC(C)C |
118,552,385 | c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc(-c3nc(-c4ccccc4)c4ccc(-c5ccccc5)cc4n3)c2)cc1 |
18,647,508 | O=C(O)c1cccc(C[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@H]2O)c1 |
157,993,274 | CC1(C)C(C=C(Cl)C(F)(F)F)C1(Cc1ccc(F)c(OC(F)(F)F)c1)C(=O)O |
159,440,283 | CCCCCCc1cccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)c1.[B]C=C(c1ccccc1)c1ccccc1 |
157,607,995 | S=[Sb].[As].[Cu] |
100,263,697 | COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@H](C(=O)NCCC2=CCCCC2)c2ccccc2)cc1 |
136,950,704 | CC(C)(C)OC(=O)CN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O |
145,430,415 | C/C=C\C=C/C.C1=Cc2c(c3ccc(-c4ccc5sc6ccc(N(c7cccc(N(c8ccccc8)c8ccccc8)c7)c7ccc8sc9ccccc9c8c7)cc6c5c4)cc3n2-c2ccccc2)CC1.C=C.Cc1ccccc1C |
144,755,097 | C=C1N(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc7[nH]ncc7c6)O5)cc4)CC3)cc2)C=NN1C(C)CC.CC |
147,446,883 | CCCCCCCCc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(C)cc5)ccc5ccc2c3c54)cc1 |
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