CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
138,621,641 | O=C1C=C(c2ccc(F)cc2)CN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1 |
42,688,199 | O=C(c1cc(F)cc(F)c1)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1 |
57,136,265 | c1ccc(CC2CCCO2)nc1 |
157,004,241 | CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC |
90,453,457 | CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C(OC(C)=O)C(C)[C@@H]1C |
71,167,810 | CCCCc1cc(CC(=O)OC)cc(OC)c1 |
159,274,452 | Clc1nc2cc3ccccc3cc2s1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2cc3ccccc3cc2s1.N#CCc1nc2cc3ccccc3cc2s1.N#CSC(=O)c1ccccc1.Nc1cc2ccccc2cc1I.Nc1nc2cc3ccccc3cc2s1.O=C(Nc1nc2cc3ccccc3cc2s1)c1ccccc1.O=Cc1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1 |
96,484,048 | COc1ccccc1C[C@H](C)CC(=O)NS(=O)(=O)C(C)C |
158,850,061 | C/C=C/c1ccc2c(c1)c1c3ccccc3c3c4cc(-c5ccccc5)ccc4sc3c1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.COc1ccc2c(c1)c1c3ccccc3c3c4cc(-c5ccccc5)ccc4sc3c1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2ccc3sc4c(c3c2)c2ccccc2c2c3cc(-c5ccccc5)ccc3n(-c3ccccc3)c42)cc1 |
94,551,146 | CC[C@H](C)CNc1nccs1 |
157,632,923 | COc1cccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)c1.COc1cccc(C2=NCC(=O)N3CCc4c(cccc4-c4ccccc4)C3=C2)c1 |
72,796,408 | CCOC(=O)C(=Cc1cnccc1OC)N=[N+]=[N-] |
39,345,482 | Cc1ccc([C@@H](N)c2ccc3ccccc3c2O)cc1 |
18,616,410 | Cc1cc(Nc2ncnc3ccc(C#CCN4CCSCC4)cc23)ccc1Oc1ccccc1 |
70,809,350 | CCC(OC)N(C)Cc1ccc2[nH]c(-c3ccnc4nc(C)[nH]c34)cc2c1 |
132,270,849 | O=C1N(Cc2cccc(OCC3CC3)c2)CCN1c1ccc(-c2cn[nH]c2)cn1 |
159,281,798 | NC(=O)c1c(C(=O)O)cccc1-c1ccc(Br)cc1 |
167,558,262 | C1CCOC1.CS(=O)(=O)c1ccc(C#N)cc1.N#Cc1ccc(S(=O)(=O)C[C@H](O)C2CCCN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1 |
41,176,633 | CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@@H](C)c1ccccc1 |
158,151,285 | C[C@H]1COCCN1.C[C@H]1COCCN1c1cc(C(=O)O)c(Cl)c(F)n1.C[C@H]1COCCN1c1cc(N)c(Cl)c(F)n1.C[C@H]1COCCN1c1cc(NC(=O)OC(C)(C)C)c(Cl)c(F)n1.C[C@H]1COCCN1c1ccc(Cl)c(F)n1.C[C@H]1COCCN1c1cccc(F)n1.Fc1cccc(F)n1 |
89,693,882 | CN(C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1)C1COC1 |
137,371,116 | CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cnc1N |
139,035,747 | NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1 |
89,731,143 | C=CC(=O)N1CCC[C@@H]1OC(=O)Nc1cc2c(Nc3ccc(OCCF)c(Cl)c3)ncnc2cc1OC |
22,498,931 | O=C(Nc1ccc2c(c1)NC(=O)C2(C(F)(F)F)C(F)(F)F)c1cccnc1NCc1ccc2ncccc2c1 |
157,563,523 | CC(=O)c1ccccc1.O=C(c1ccccc1)c1ccccc1.c1ccccc1 |
69,730,906 | COc1ccc(-c2cc3ncccc3[nH]2)cc1NCc1cccnc1 |
143,906,443 | C=C(N)CCC(C)=O.CCc1ccc(OCO)cc1CN |
146,304,371 | Fc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(F)cc4)cc3)cc2)cc1 |
52,107,802 | COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc1 |
67,690,474 | CCOC(=O)CCC1(NC(=O)CNC(=O)OC(C)(C)C)C=CC=NC1 |
92,637,936 | COc1ccc(N2CCCCC2)cc1C(=O)N1CC[C@@H](c2ncc(C(N)=O)c(C)n2)C1 |
87,937,249 | CC(C)Cc1ccc(C[N-]C[N+](C)(C)C)c([C@@](C)(I)C(N)=O)c1 |
42,611,140 | CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OCC3CCNCC3)cc21 |
15,390,045 | CCCN(NC)C(=O)OCC(=O)O |
57,984,676 | Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N(C)[C@H](C)c2ccccc2)s1 |
146,407,787 | c1ccc(C2=NC(c3ccc4c(c3)oc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)cccc34)N=C(c3ccc4oc5ccccc5c4c3)N2)cc1 |
46,082,020 | O=C(c1ccc(C(F)(F)F)c(F)c1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1 |
11,519,212 | FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCN(c4ncccc4Cl)CC3)n2)cc1 |
164,731,591 | [CH]1N(c2cccc(Oc3cccc(-n4nccn4)c3)c2)c2ccc3ccccc3c2N1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt] |
19,060,543 | Cc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1 |
9,870,283 | O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2COC1=NS(=O)(=O)C(c2ccccc2)=C1 |
98,108,652 | CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cccs1 |
40,638,794 | Cc1c(Cl)cccc1NC(=O)N[C@H](C)[C@@H]1CCCO1 |
99,801,758 | COc1cc(Br)ccc1CNc1cn(Cc2ccccc2)nn1 |
9,356,291 | Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 |
160,964,146 | CC1CCN(S(C)(=O)=O)CC1.CC1CCOCC1.COC1CCC(C)CC1.COc1ccc(C)cc1.COc1ccc(C)cc1.COc1ccc(C)cc1F.Cc1cc2ccccc2cc1F.Cc1ccc(Cl)cc1.Cc1ccc(F)c(C#N)c1.Cc1ccc(F)c(C(N)=O)c1.Cc1ccc(OC(F)F)c(C#N)c1.Cc1ccc(OC(F)F)c(C(N)=O)c1.Cc1ccc(OC(F)F)cc1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2onc(C)c2c1.Cc1cccc(C#N)c1.Cc1cccc(C(N)=O)c1 |
22,120,923 | c1c2c(cc3c1OCC31CCN3CCCC1C3)NCC2 |
2,822,839 | CSc1scc(NC(=O)c2ccc(C)cc2)c1S(=O)(=O)C(C)C |
56,765,214 | O=S(=O)(NCC1(O)CCOCC1)c1cccc(C(F)(F)F)c1 |
32,625,583 | Cn1cc(C(=O)NCC2(c3ccccc3)CC2)cn1 |
153,803,397 | O=C1CCC(=O)N1Cc1ccc(SCSc2ccc(CN3C(=O)CCC3=O)cc2)cc1 |
99,590,418 | CN(CC1CCOCC1)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12 |
88,698,126 | CC(=O)OCC1(C(=O)O)CN2C(=O)C(c3ccc(C)cc3)[C@H]2SC1NC=O |
141,618,020 | Cc1cccc(NCCOC(=O)NC(COCc2ccccc2)C(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c2cc(Cl)cc(Cl)c2)n1 |
25,640,380 | Cc1ccc(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 |
58,823,798 | Cc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C |
153,466,740 | Cc1ccc(OCCCN(C)c2c(C(C)C)cccc2C(C)C)c(-c2cccc(C(=O)OCc3ccccc3)c2O)c1.[CH]c1ccccc1.[CH]c1ccccc1.[CH]c1ccccc1.[Hf+4] |
49,808,996 | CCCCN(C)C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 |
162,252,577 | CCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C |
1,125,500 | CC1(C)NC(=O)N(C[C@@H](O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)C1=O |
57,876,251 | Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCNC1 |
16,066,103 | O=C1NC(=O)C(Cc2ccc(-c3cccc(Cl)c3)o2)S1 |
143,149,050 | C#C.CC.CC(=O)O[C@]12C[C@H](O)C3=C(CCC4C(C)[C@@H](OS(=O)(=O)O)CC[C@]34C)C1CCC2[C@H](C)CCC1(C(C)(C)O)CO1 |
89,863,050 | CCC[Si](C)(C)O[Si]1(O)CO[Si]2O[Si](O[Si](C)(C)CCCN(CCc3ccc(Oc4cc(O)c5c(c4N)C(=O)c4ccccc4C5=O)cc3)Cc3ccccc3)O[Si](O)(O[Si](C)(C)CCCN(CCc3ccc(Oc4cc(O)c5c(c4N)C(=O)c4ccccc4C5=O)cc3)Cc3ccccc3)O[Si](O[Si](C)(C)CCC[N+](Cc3ccccc3)(Cc3ccccc3)Cc3ccc(Oc4cc(O)c5c(c4N)C(=O)c4ccccc4C5=O)cc3)O[Si@@](O[Si](C)(C)CCCN(CCc3ccc(Oc4cc(O)c... |
141,310,420 | CCSc1ccc(/C(=C\C2CCCC2)c2ccc(C)cn2)cc1 |
134,537,817 | Cc1cc(C(=O)NN)c(C(F)(F)F)c(C)c1C |
58,366,257 | COC(=O)c1nnc(-c2ccco2)s1 |
126,201,227 | CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(OC)c(OCC)c3)C2=O)cc1OCC |
158,750,235 | COCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1 |
169,935,019 | CCCCCCCCCCCCCCCCO[C@@H]1C(OP(OCCN)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21 |
135,187,526 | Cn1nccc1N1CC=C2C(C)(C)C(=O)C(C#N)=C[C@@]2(c2ccccc2)C1=O |
88,404,629 | O=C([C@H]1CCCN1C(=O)CC[C@@H]1CCc2ccccc2C1)N1CSC[C@H]1/C=N/O |
69,460,794 | Nc1ccn2cccnc12 |
139,882,115 | CCC1(CC)CCC(NC2CCC(CC)(CC)CC2)CC1 |
170,541,451 | Cc1cc(-c2c3c(c(-c4cc(C)c(C(C)C)s4)c4nc5c(nc24)C(=O)c2cccc4cccc-5c24)N=S=N3)sc1C(C)C |
153,934 | c1ccc2c(c1)Cc1ccccc1N1CCNC[C@H]21 |
143,391,216 | C#C.C=C.CC(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CC(C)C2OCC[C@H]21 |
7,693,787 | CCOC(=O)[C@@H]1CCCN(C(=O)c2[nH]c3ccc(Br)cc3c2C)C1 |
31,956,827 | CCc1c(C(=O)Nc2ccn(C)n2)cnn1-c1ccc(F)cc1 |
3,245,433 | CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1 |
160,275,466 | C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COCc1ccccc1 |
154,284,250 | [H]/N=C/CC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O |
5,373,536 | CNC(=S)c1cccs1 |
126,318,623 | C=CCOc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O |
69,684,802 | CNC1(c2cccc(OC)c2)CCN(c2ccccc2)CC1 |
19,356,110 | COc1ccc2c3c(c(=O)[nH]c2c1)C(=O)c1ccccc1-3 |
70,177,776 | CCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCCCCC)cc3)cc2)cc1 |
71,447,199 | O=C(NCCCl)NCCCCCCNC(=O)NCCCl |
9,189,513 | COc1ccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)cc1 |
68,787,227 | OB(O)c1ccc(NC2CC2)c(NC2CC2)c1 |
144,300,064 | C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.CC |
17,504,403 | CN(C)c1ccc(C(=O)NNC(=O)CN2CCCc3ccccc32)cc1 |
125,668,007 | Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc(C)c1Br |
100,285,302 | CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O |
118,424,608 | CS(=O)(=O)Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1 |
168,834,112 | CCC(C)(c1cc(NC(=O)c2c(OC)cccc2OC)on1)C(C)C |
117,795,006 | O=C1CC(NC(=O)C(=O)NCC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CCN1 |
155,167,650 | CN(Cc1ccc2nc(CNC(=O)OC(C)(C)C)cn2c1)C1CCCCC1 |
69,472,474 | Nc1cccc2c1N1CCCCC1CO2 |
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