CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
43,160,441 | CCc1ccc(C(=O)CC(C)(C)C)cc1 |
124,591,147 | Cc1ccc(OCc2cccc(C(=O)N3CCN[C@@H](C)C3)c2)cn1 |
66,574,058 | COc1ccc(-c2oc3cc(F)ccc3c(=O)c2O)cc1OC |
150,030,859 | O=C(O)NC1=NCCc2cc(C(F)(F)F)ccc21 |
2,496,073 | COc1ccc(NC(C)=O)cc1N[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 |
73,352,143 | C#C[C@@H](O)/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C |
58,084,377 | CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(CCCc3ccccc3)n2)cc1 |
72,714,092 | CCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1 |
142,703,488 | COCc1c(-c2cc(-c3ccc(C(=O)OC)c(F)c3)no2)ccc(-c2ccccc2)c1C |
149,036,930 | CN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(OCc4ccccc4)c3n2)CC1 |
88,249,937 | CC(C)NC(=S)OC1SC(c2cccc(C(F)(F)F)c2)NC1=O |
70,627,621 | C/N=C(/N(C)c1c(Cl)cc(Cl)cc1Cl)n1cncn1 |
67,399,511 | COc1ccc(CC(=O)Nc2[nH]nc3sc(C(=O)Nc4cccc(F)c4)cc23)cc1 |
14,311,344 | O=C(O)C1C(O)CCN1S(=O)(=O)c1ccccc1 |
100,340,724 | CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 |
160,883,834 | CC(C)N1CCN(c2cc(F)cc(-c3cncc4[nH]c(-c5[nH]nc6ncc(-c7cccnc7)cc56)nc34)c2)CC1.CN(C)Cc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cccnc6)cc45)nc23)c1.Fc1cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cccnc6)cc45)nc23)cc(N2CCOCC2)c1.Fc1cc(CN2CCCC2)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cccnc6)cc45)nc23)c1 |
158,341,870 | CCc1ccc(-c2nc3c(c(C4CCCCC4)nn3C)c(=O)[nH]2)c(OC)c1.COc1cc(CN2CCC(O)CC2)ccc1-c1nc2c(c(C3CCCCC3)nn2C)c(=O)[nH]1.COc1cc(CN2CCOCC2)ccc1-c1nc2c(c(C3CCCCC3)nn2C)c(=O)[nH]1.COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(c(C3CCCCC3)nn2C)c(=O)[nH]1 |
53,308,585 | CCON(Cc1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
164,998,516 | C=C1Cc2cc(NC(=O)NC(=O)c3ccccc3)ccc2N1.C=C1Cc2cc(NC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1.C=C1Cc2cc(NC(=O)Nc3ccc(C#N)cc3)ccc2N1.C=C1Cc2cc(NC(=O)Nc3ccc(C)cc3C)ccc2N1.C=C1Cc2cc(NC(=O)Nc3cccc(C(=O)OC)c3)ccc2N1.C=C1Cc2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc2N1.C=C1Cc2cc(NC(=O)Nc3cccc(F)c3)ccc2N1.C=C1Cc2cc(NC(=S)NCCN3CCOCC3)ccc2N1.C=C1Cc2cc(NC... |
167,521,496 | CC.Cc1cncc2cc(C(F)(F)F)ccc12 |
138,534,758 | CC(C)[C@H](NC(=O)CCCCN)C(N)=O |
154,131,555 | COc1c(Cl)cc(Br)c([N+](=O)[O-])c1Cl |
166,809,482 | CONC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C |
20,812,466 | CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)c3c4c(Oc5ccc(CCNC(=O)OC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(CCNC(=O)OC(C)(C)C)cc7)c(c7c(Oc8ccc(CCNC(=O)OC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O |
143,574,584 | C=C(c1ccc(C)c(C)c1)c1ccc(=O)n(-c2ccc(CN(C(=O)OC(C)(C)C)C(Cc3ccccc3)C(=O)OC3CCCC3)cc2)c1N |
59,105,871 | CNC(=O)C[C@H](NC)C(=O)O |
168,730,252 | CN(C)CC(=O)N1CC[C@@H](Nc2cccc([N+](=O)[O-])c2S(N)(=O)=O)C1 |
86,605,877 | CCOC(=O)c1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4C=O)cc3OC)c(C)o2)o1 |
47,033,322 | O=C(NCc1cccnc1N1CCOCC1)Nc1cccc(NC(=O)c2ccco2)c1 |
95,055,977 | O=C(C[C@@H]1COc2ccccc2N1Cc1ccc(F)cc1)NCc1ccccc1Cl |
153,512,870 | O=c1[nH]c2[nH]c(=S)ncc2cc1Oc1ccc(F)cc1F |
68,251,696 | C1=CC2=CSCC2CC1 |
146,608,762 | C=CC(=C)[C@@H]1CCc2c(C)cc(OCc3ccc(Cl)cc3Cl)c(C)c2[C@@H]1OC |
40,969,192 | FC(F)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCNCC2)cc1 |
138,525,204 | COCCOc1cc(Cl)nc(Nc2ccc3c(ccc4sc5c(c43)NC=C(C)NC5=O)n2)n1 |
1,444,319 | CCC[C@H](c1nnnn1C(C)(C)CC)N1CCN(Cc2ccccc2)CC1 |
129,180,894 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6ccccc6)c6ccccc6n5)cc34)cc2)cc1 |
21,893,667 | Cc1c(C(=O)O)cc(-c2csc(-c3cnccn3)n2)n1CC1CCCO1 |
124,689,685 | C[C@@H]1CCCN(C(=O)CCc2nc(-c3ccoc3)no2)[C@@H]1CN |
129,526,049 | CCOC(=O)[C@@H]1CCCN(C(=O)C2CN(c3cc(-n4cncn4)ncn3)C2)C1 |
125,938,282 | COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc2c1OCO2 |
27,429,833 | C[C@@H]1CCCN(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)C1 |
95,763,454 | CC(C)Cc1nnc([C@H](C)N2CCO[C@@H](C)C2)o1 |
18,615,950 | ClC(Cl)=C1CC1 |
131,759,129 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC |
68,478,019 | O=S(=O)(c1ccc(F)cc1F)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1 |
73,013,193 | CC1(C)OB(c2cc(B(O)O)cc(C3CCCCC3)c2)OC1(C)C |
163,366,638 | CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(N)c3c2)C(=O)C1 |
134,377,205 | CN(CC1CCC1)C(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2F)c(=O)c1O |
87,211,963 | CCCCCC(=O)O.[Y] |
166,161,666 | Cc1cccc(CN2CCN=C2N)c1 |
136,463,793 | CC(C)(C)O/N=C(/c1cc(C#N)c(Cl)cc1O)c1ncccc1O |
144,732,469 | CC.CC1CCC2C(CCC3C2CCC2(C)C(C=O)CCC32)C1.CCN(N)c1cccc(F)c1N |
164,545,458 | C=CC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C5CC5)c3)O[C@H](C)c3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1 |
72,354,023 | CCC(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)Cc1ccccc1 |
58,152,807 | COC(=O)CC(=O)C[N+]1(C)CCCCC1 |
50,818,924 | COc1cccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)CC2)c1 |
160,676,678 | C=C(C)C(=O)NCC(=O)OC1C2CC3C(C2)S(=O)(=O)OC31C.C=C(C)C(=O)NCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)NCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C.C=C(C)C(=O)NCC(=O)OC1C2OS(=O)(=O)C3CC1(C)CC23.C=CC(=O)NCC(=O)OC1(C)C2(C)CC3C(C2C)C1(C)OS3(=O)=O.C=CC(=O)NCC(=O)OC1(C)C2CC3C1OS(=O)(=O)C3C2.C=CC(=O)NCC(=O)OC1C2CC3C(C)(C2)C1OS3(=O)=O.C=CC(... |
160,473,277 | C.C.C.C.C.C.C=CC(=O)OCCOCC(COCCOC(=O)C=C)OCCOC(=O)C=C |
88,694,616 | C=CCOP(=O)(OCC=C)C1=C(C)N(CC)C(C)(N(C)Cc2ccccc2)C(C(=O)O)C1c1ccccc1[N+](=O)[O-] |
20,573,110 | CC(CN)C(C)(O)c1ccc(SC2CCCCC2)cc1 |
117,735,233 | O=S1(=O)CCN2C(=N1)C1(c3ccc(Oc4cccc(Cl)c4)cc3)CCC2CC1 |
158,536,299 | C#CC(=O)NCCSSCCN.C#CC(=O)NCCSSCCNC(=S)Nc1ccc(N=C=S)cc1 |
146,649,319 | O=c1ncn2nc(Cl)c(N3CCOCC3)cc2c1-c1c(Cl)cccc1Cl |
126,705,216 | Cc1ccccc1C1NC(C)(C)c2ccc(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc21 |
46,295,034 | Cc1ccc(C(=O)N2CCC(CC(=O)NCCc3ccccc3)CC2)cc1 |
117,855,576 | c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3oc3c(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cccc34)c2)cc1 |
167,427,594 | Cc1ccccc1-c1c2ccc3[se]ccc3c2cn[n+]1C |
124,518,065 | O=C(NC[C@@H]1CO1)[C@H]1C[C@H]1c1ccccc1 |
21,911,828 | O=C(CCBr)NC1CC2CCC1C2 |
158,688,282 | CC[SiH2].CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4] |
117,886,145 | c1ccc(-c2cccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4c5oc6ccc(-c7ccccc7)cc6c5ccc43)c2)cc1 |
22,755,326 | CCCC(C)COC1CCC(c2ccc(C#N)cc2)CC1 |
91,613,495 | C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3cn4nc(-c5ccc(C6CCN(C7CCCCC7)CC6)cc5)sc4n3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(O)(O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O |
155,017,918 | CCCOSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
21,918,693 | CC(C)(C)c1cc(-c2csc(CNCc3cccc(/N=C(\N)c4cccs4)c3)n2)cc(C(C)(C)C)c1O |
59,990,554 | CC(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)NC(CC(F)F)C(=O)C(=O)O |
153,726,705 | O=C(NCCCC(F)(F)F)c1nccs1 |
165,354,697 | CCCCCCCC(O)[C@H]1C(O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O |
132,080,654 | CC(C)OCCOCC(COCCOCC(COCCOC(C)C)OCCOC(C)C)OCCOC(C)C |
125,990,951 | Cc1cc2c(nc3s/c(=C\c4ccc(-c5cccc(Cl)c5C)o4)c(=O)n32)c(Br)c1C |
986,898 | CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 |
139,777,340 | CC(c1ccccc1)c1ccccc1OP(C)Oc1ccccc1 |
7,125,730 | COc1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 |
126,298,694 | CCOC(=O)COc1c(OCC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c1Cl |
1,223,573 | Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl |
100,793,275 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)Cc2ccc(F)cc2)cc1 |
158,272,437 | CC(C)COc1cc(C2(CS(=O)(=O)CCCCCN3C(=O)NC(=O)C3C)CC2)ccc1F.CC(C)COc1cc(C2(CS(=O)(=O)CCCCCN3C(=O)NC(=O)[C@@H]3C)CC2)ccc1F.CC(C)COc1cccc(C2(CS(=O)(=O)CCCCCN3CC(=O)NC3=O)CC2)c1.CC1C(=O)NC(=O)N1CCCCCS(=O)(=O)CC1(c2ccc(F)c(OCC3CC3)c2)CC1.C[C@H]1C(=O)NC(=O)N1CCCCCS(=O)(=O)CC1(c2ccc(F)c(OCC3CC3)c2)CC1.O=C1CN(CCCCCS(=O)(=O)CC2(c... |
1,444,549 | COc1ccc(NC(=O)NC2(C(=O)N3CCCC3)CCCCC2)cc1 |
9,696,656 | C/C(=N\NC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 |
121,894,779 | Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)n1 |
56,669,819 | Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CCC1 |
118,766,410 | CN(C)c1nsc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1 |
21,190,806 | O=CC(Cc1ccccc1)NC(=O)c1ccccc1COc1ccccc1 |
57,975,324 | [C-]#[N+]c1c(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)c(C(=O)OCC)n(C)c1CC |
162,493,217 | OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](OCc2ccon2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O |
2,642,003 | COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(OC)c1 |
130,476,549 | FC(F)(F)Sc1ccc(N2CN(Cc3ccnc(Br)c3)C3(CC3)C2)cc1 |
162,734,007 | CCOC(=O)c1coc(N2CCN(Cc3ccc(OC)cc3)CC2)n1 |
3,963,804 | CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O |
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