CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,063,439 | NC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 |
47,065,757 | COc1cc(CNC(=O)CCC(=O)N2CCc3sccc3C2)ccc1O |
66,880,196 | O=C(O)/C=C/C1CC(F)C(F)C1 |
117,692,606 | ClNC1CC=C(c2ccccc2)CC1 |
158,311,788 | O=C(NN1CC2CCCC2C1)C1=C2NNCC2CC=C1 |
139,378,509 | CC(C)C1CCC(N=O)CN1C |
92,248,362 | C[C@@H](O)[C@@H]1CCC[C@@H]1O |
26,399,468 | Cc1cc(C)n(-c2cccc(CN3CCC[C@@H](CCC(=O)N4CCOCC4)C3)c2)n1 |
9,547,392 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC4(C)CO4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
161,372,574 | COC1(OC)CO[C@H]2[C@@H]1N(C(=O)O)C[C@@H]2F |
84,665,843 | FCC1CCC(Br)CC1 |
139,605,782 | COc1ccc(C(O)c2ccccc2O)c(O)c1 |
22,383,221 | CCCC1CCC2CC(CCc3ccc(OC(F)(F)F)c(F)c3)CCC2C1 |
2,738,908 | COc1ccc(C(=O)NCc2ccc(-c3cccs3)cc2)cc1 |
161,990,051 | Cn1ccc(OCc2c(N)cccc2CO)n1 |
141,064,689 | Cc1ncccc1-c1c(C#N)c(C#N)c2n1CCN(C(=O)O)C2 |
70,081,123 | CC(=O)/C(=C1/CCNC1=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C |
70,526,154 | CCOC(CC)n1c(C)c(C(=O)c2ccccc2)c2cc(C)ccc21 |
70,621,758 | O=C1OC(Cc2ccccc2)(N2CCCCC2)c2ccccc21 |
130,235,137 | CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cc(C)n(C)c1C)C(C)(C)[C@@H](C)C[C@H]3C |
141,668,037 | CN1CCC(n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5c5ccccc5)CC4)cnc32)CC1 |
9,893,136 | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O |
17,977,006 | F[n+]1ccccc1.c1ccncc1 |
125,527,724 | CNC(=O)C[C@H]1CCN(C(=O)c2cccn2C(C)C)C1 |
88,068,305 | O=C(O)ON1CCC(c2ccc(OCC3CO3)cc2)C(O)C1 |
155,695,413 | CC(C)c1cccc(CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)c1 |
138,567,513 | C=C(OSc1ccc(C)cc1)C(=O)OCCCCCCCCOC(=O)C(=C)OSc1ccc(C)cc1 |
67,344,885 | CN1CCOCCNC2COc3ccccc3-c3cc4ccc(cc4n3C2)C(=O)NS1(=O)=O |
162,206,653 | C[C@@H](Oc1nc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(-c2ccc(N3CCNCC3)c(F)c2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1 |
160,360,922 | C#Cc1ccc([C@@H](CC)OC2CCCCO2)cc1.CC[C@@H](OC1CCCCO1)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)COC3CCCCO3)C(=O)NC)cc2)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(I)cc1 |
87,826,996 | Cc1ccc(S(=O)(=O)O[C@]23C[C@@H](CN2c2ccc(Cl)nn2)N(C)C3)cc1 |
170,221,846 | C1=CC2Oc3ccccc3C2C=C1c1nc(-c2ccc3c(ccc4ccccc43)c2)nc(-c2cc(-c3ccccc3)cc3oc4ccccc4c23)n1 |
58,425,805 | CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1CC(=O)c1cccs1 |
146,425,967 | CC(C)N1CC(=O)N(Cc2ccc(Cl)cc2)C2(CCN(C(N)=O)C2)C1=O |
143,967,226 | C=O.CN(C)C.CN/C=C(\C=O)SNC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC |
66,823,617 | CCN(C)/C=N/c1ccc(OCCC[Si](C)(C)C)c(C(F)(F)F)c1C |
139,679,802 | O=P(O)(CCCOc1ccccc1)Oc1ccccc1 |
156,714,517 | CC.CCCC.CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)NC4=O)cc2C1=O |
152,771,918 | CCC1CC2CC3C(=O)Nc4cc(OC)c(OC)cc4C(=O)C(C4C(CC)CC5CCC(=O)Nc6cc(OC)c(OC)cc6C(=O)CCN4C5)CN(C2)C13 |
68,638,660 | O=C(O)N(CCl)c1ccc(F)c(F)c1 |
67,497,914 | CC(=O)OCc1nc2cc(C(=O)O)ccc2n1C1CCOCC1 |
93,618,723 | COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N(C)C)cc1F |
153,545,131 | CC.N#Cc1ccc(CNC(=O)c2cc(Br)c(C=O)[nH]c2=O)cc1 |
62,083,905 | Nc1cccc(Cl)c1NC(=O)c1cccc(Cl)c1 |
126,269,541 | CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1 |
118,293,051 | CC(=O)NCCNc1ccc(-c2c[nH]c3cc(F)ccc23)cn1 |
137,534,804 | COc1ccc2c(c1C)n(C)c1nc3c(C(C)(C)C)cccc3n21 |
161,803,026 | CC(C)NC(=O)c1c[nH]c2ncnc(Nc3ccc4c(c3)SC(=O)C4)c12.O=C1Cc2ccc(Nc3ncnc4[nH]cc(C(=O)O)c34)cc2S1 |
142,594,302 | CNC(=O)CN1CCC(c2ccc3[nH]c(-c4ccc5ncnn5n4)c(C(C)C)c3c2)CC1 |
118,074,153 | C/C=C/c1nc(-c2cnn(C)c2)ncc1C(=O)OCC |
154,041,412 | COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12 |
142,096,345 | CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(C/C(N)=N/NN)c1ccccc1)C(C)C |
125,821,642 | COc1cc(/C=N\n2cn[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl |
88,557,539 | C=CCOC(=O)NCC(C)(C)C(=O)SCCOP(OC1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2cnc3c(NC(=O)COc4ccccc4)ncnc32)C1OC)N(C(C)C)C(C)C |
57,225,523 | COC(=O)Cc1cccc(CNCc2ccc(-c3cnccn3)cc2)c1 |
88,593,828 | Cl.Cl.PCc1ccccc1.[C-]1=CC=CC1.[Ti+]=C(c1ccccc1)c1ccccc1 |
145,423,252 | C/C=C(\C)C1=C2C=C/C(=N\CC)C=C2Cc2cc(N(CC)CC)ccc21.C=C/C=C/C.CCC.CCCOP(=O)(O)O.CN |
98,135,058 | O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1O)[C@H]1C=C[C@H]2C1 |
70,234,963 | CCCCCCCCOC(=O)C=CC1C=C(n2nc3ccc(Cl)cc3n2)C(O)=C(C(C)(C)C)C1 |
5,188,036 | O=C(CSc1nnc(NC(=O)C2CC2)s1)c1ccccc1 |
140,790,600 | COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)CC2CCC2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO |
141,180,294 | CCOC(=O)c1c(Cc2ccccc2F)cn(Br)c1C=O |
159,121,517 | NCc1ccccn1.O=C(CCc1ccccn1)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1[N+](=O)[O-].O=C(O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1[N+](=O)[O-] |
129,580,727 | Cc1ccc(C[C@H]2[C@@H](O)CCCN2C(=O)CCn2cc(C)cn2)cc1 |
69,422,494 | CCOC(=O)C(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(-c2ccc(OC)cc2)c1)OC |
162,441,903 | Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]2(C=C(N)C(=O)C(C)(C)C2)C1 |
125,481,875 | O=C1C[C@@H](C(=O)O)c2c(F)cc(Br)cc21 |
156,316,319 | Nc1ccc(CN[C@@H]2CCC[C@H](S)C2)c(Cl)c1 |
126,590,014 | C=CC1C(C(=O)N(C)c2ccccc2)C(C=O)C(C)N1Cc1ccccc1C |
58,906,411 | Cc1cccc(N)c1C(=O)NN(C)C |
58,362,402 | Cc1ccc(S(=O)(=O)OCCOCCOCCN(C(=O)OC(C)(C)C)c2ccc(-c3ccc4ccccc4n3)cn2)cc1 |
139,969,200 | C=CCN1CC[C@@H](CC(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 |
58,543,744 | Cc1ccc(C(C)(O)C(F)(F)F)c(C)c1O |
2,741,977 | O=C(c1cccc(COc2ccc(Cl)cc2)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 |
52,379,624 | C=CCn1cc(CN2CCC[C@H](C(=O)NCCCO)C2)c(C)n1 |
156,029,981 | CC(C)(S)CC(=O)N1CC(CO)C1 |
97,793,827 | Cc1ccc(C(=O)N2CCC[C@@H](n3cc(C(=O)O)cn3)C2)c(F)c1 |
124,885,980 | CO[C@@H]1CC[C@H](NC(=O)N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)C1 |
143,986,338 | CC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)C5(C)C=CC(c6ccccc6)=CC5)cc4)cc3)cc2)=CC1 |
157,107,142 | CCCCC[C@H]1COc2cc(C3COC([C@H]4COc5c(F)cc(F)cc5C4)OC3)c(F)cc2C1.CCCCC[C@H]1COc2cc(C3COC([C@H]4COc5c(cc(F)c(C#N)c5F)C4)OC3)c(F)cc2C1 |
89,761,430 | COc1ccc(OC)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1 |
66,597,310 | O=C(O)Nc1cc(CCCC(=O)Nc2ccc3cc(CO)ccc3c2)ccc1-c1ccccc1 |
123,486,338 | COC(=O)c1c(C=Cc2ccccc2)nn(-c2ccccc2)c1C |
25,493,705 | CC(=O)N[C@H](C(=O)Nc1ccc(F)cc1F)C1CCCC1 |
32,959,039 | Cc1ccsc1CNC(=O)c1ccccc1OCc1ccc(F)cc1 |
170,197,981 | c1ccc(-c2cc(-c3ccc(-c4nc5cc6ccc7cccnc7c6nc5c5ccccc45)cc3)cc(-c3ccccn3)n2)nc1 |
129,466,105 | Cc1ncsc1CN(Cc1nc(C2CC2)no1)C[C@H]1CCNC1 |
9,922,895 | O=Cc1csc2cnc(C(=O)N[C@H]3CN4CCC3CC4)cc12 |
51,497,763 | Cc1c(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)sc2ncn(C)c(=O)c12 |
67,114,544 | O=C(O)C1(F)C=CC=NC1 |
142,275,814 | O=C(NC(CC1CC=C(N2C(=S)Nc3ccccc3S2(=O)=O)CC1)C(=O)O)C1=C(Cl)CCC=C1Cl |
170,191,915 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5cccc6c5oc5ccccc56)c34)n2)cc1 |
57,586,030 | CC1CC(C)C(N2CCNCC2)C1 |
92,687,521 | CCCCN(CCCC)CCCNC(=O)c1ccc(C[S@@+]([O-])c2ccc(F)cc2)o1 |
141,499,172 | C=CC(=O)OC(C)C(C(=O)OCCCCCCS(=O)(=O)O)C(C)OC(=O)C=C |
169,425,847 | CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCC1CC1CCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC |
59,820,602 | [C-]#[N+]c1cc(Cl)cc(Oc2c(CC)ccc(OCc3n[nH]c(=O)n3C)c2F)c1 |
91,738,541 | CCCCOC(=O)c1ccc(/N=C/N(C)C)cc1 |
160,879,424 | C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CC)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CS)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(N)=O)C(C)C |
138,625,773 | OC1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1ccc(OC(F)(F)F)cc1 |
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