CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
100,905,991 | COc1ccc2nnc(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)n2n1 |
137,633,888 | N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cccnc4)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1 |
163,824,633 | Cn1nc(Nc2cc(N3CC[C@](C)(C#N)C3=O)ccn2)cc1C(=O)NC1(C#N)CCC1 |
90,180,460 | CCCNc1ccc2c(ccn2-c2cccc(OC(F)(F)F)c2)c1 |
87,477,258 | NC(=O)Cc1ccc(/N=N/c2ccc(CC(N)=O)cc2)cc1 |
58,899,733 | Fc1ccc(C(=NOCC(F)(F)F)C2CCNCC2)nc1 |
1,487,344 | O=c1c2ccc(Cl)cc2nc(-c2ccccc2Cl)n1O |
139,422,677 | COc1ccc(Nc2ccc3ncccc3n2)cn1 |
69,393,730 | CCCCCCCCCCCc1cc(CCCCCCCCCCC)c[n+](CC)c1 |
15,229,206 | CNc1ccnc(N2CCC(c3ccccc3)CC2)n1 |
89,507,788 | CS(=O)(=O)c1ccc(B(OS)OS)cc1 |
118,305,626 | N#Cc1ccccc1-c1cccc2c(OCC3CCNCC3)c(-c3cccs3)c(=O)[nH]c12 |
18,741,365 | CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN=C(N)N)cc2)[C@H]1O |
87,551,367 | COc1ccc(-c2oc3cc(OCC(=O)NC#N)cc(OC)c3c(=O)c2OC)cc1 |
124,726,636 | CC(C)N(C)c1ccc(CN2CCNC(=O)C[C@@H]2c2ccccc2)cn1 |
118,211,547 | Cc1c(-n2ccnc2)cnc(C#N)c1-c1ccc(OCc2ccccc2)cc1 |
130,332,746 | C=C(/C=C\C=C/C)[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CNCc3ccccc3)[C@@H](NC(=O)[C@H](C)NC)C(=O)N21)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CNCc3ccccc3)[C@H](NC(=O)[C@H](C)NC)C(=O)N21)c1ccccc1 |
132,168,678 | Nc1c2c(nn1C(=O)[C@@H]1CCNc3c(Cl)cccc31)C[C@@H](O)CC2 |
142,453,731 | C1=CC2=C(CC1)c1cccc(C3(C4=CCCC5=C4Cc4ccccc45)c4ccccc4-c4c(N(c5ccccc5)c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cccc43)c1C2 |
19,882,857 | COc1cc(OC)nc(C(C)(C#N)c2cccc(Cl)c2)n1 |
156,644,503 | COc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C1(C)CC1 |
166,744,970 | COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)OC(C)(C)C)cc12 |
68,254,002 | CCOc1cc(CN2CC[C@H]3C(Nc4nc5cc(C(N)=O)ccc5o4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1 |
41,455,529 | CCOc1cc(-c2nnn(CC)n2)ccc1OC |
67,024,916 | CCOC(=O)CN1CCN(CCCNC(=O)C=CC(=O)Nc2cc3c(Nc4cccc(Br)c4)c(C#N)cnc3cc2OC)CC1 |
39,353,677 | Fc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1F |
53,019,385 | CC(=O)c1ccc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)cc1 |
162,744,770 | IOCCSCCCCCCCCCCCCCc1cccnc1 |
163,757,276 | CCOC(=O)c1cn(CC)c2nc(-c3ccncc3)ccc2c1=O |
129,159,124 | COc1cccc(C(C)NC(=O)c2ccc3c(c2)COc2cnccc2-3)c1 |
163,968,537 | COCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N[C@H]3CC34CN(C(=O)OC(C)(C)C)CC[C@@H]4Cc3ccccc3)cc21 |
163,819,837 | CC12CNC3C(NN)CC1C32 |
141,608,166 | COC(=O)C[C@H]1O[C@@H](c2nccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21 |
92,431,249 | CCn1cc(C(=O)N2CCC(C(=O)c3ccnn3C)CC2)c(C)n1 |
156,899,909 | O=C(/C=C/c1ccc2cc(O)ccc2c1)n1ccnc1 |
119,047,152 | CCCOc1nc(C)ccc1C(=O)NCc1ccnc(-n2cccn2)c1 |
145,118,507 | CCC(CC)N1CC[C@H](C)[C@H](CC)C1 |
22,826,320 | CCN(Cc1ccncc1)C(=O)C(COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 |
134,172,745 | C/C=C(\C=C/CN1CCOCC1)C1(c2ccc(OC)cc2)C=Cc2c3c(c4cc(-c5ccc(OC)cc5OC)c(OC)cc4c2O1)-c1ccccc1C31CC(C)(C)CC(C)(C)C1 |
153,860,356 | CCCC(C)(C)c1cccc2sc(SN)nc12 |
161,024,410 | CCC(Cc1ccc(C(=O)N(C)CCNC)cc1)(C(=O)c1ccc(N(C)CCCN)cc1)N(C)C.CCC(Cc1ccc(C(=O)N2CCNCC2)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CCC(Cc1ccc(C(C)C(=O)N(C)CCNC)cc1)(C(=O)c1ccc(N(C)CCCN)cc1)N(C)C.CCC(Cc1ccc(C(C)C(=O)N2CCNCC2)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CCC(Cc1ccc(CC(=O)N(C)CCNC)cc1)(C(=O)c1ccc(N(C)CCCN)cc1)N(C)C.CCC(Cc1ccc(... |
170,532,565 | CO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C)c1ccccc1 |
22,945,542 | O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCc2[nH]c3ccccc3c2C1)N1CCC(N2Cc3ccccc3NC2=O)CC1 |
170,395,703 | CC(C)Oc1c([C@H]2[C@H](C(=O)Nc3cnc([C@@H](O)CO)nc3)OC(C)(C)[C@H]2C)ccc(F)c1F |
52,908,521 | O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 |
157,339,723 | C.C.C.C.C.C.CC[C@@H](Nc1nsnc1Nc1cccc(C(N)=O)c1O)c1cc(C(C)C)co1.CC[C@@H](Nc1nsnc1Nc1cccc(C(N)=O)c1O)c1cc(C)co1.CC[C@@H](Nc1nsnc1Nc1cccc(C(N)=O)c1O)c1ccc(C)o1.Cc1cc([C@H](Nc2nsnc2Nc2cccc(C(N)=O)c2O)C(C)C)oc1C.Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(N)=O)c2O)C(C)(C)C)o1.Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(N)=O)c2O)C(C)(C)C)s1 |
155,138,563 | COc1cccc(C[C@@H](C)OS(C)(=O)=O)c1 |
2,413,586 | COc1cccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)c1OC |
87,068,931 | O=c1nnss1 |
21,132,319 | CC1CC2CC(C1)N2C |
12,850,475 | COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@H]4C[C@@H]5O[C@@H]6CC(=O)[C@H](C)O[C@@H]6O[C@H]5[C@H](C)O4)[C@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O |
160,887,030 | Cc1cc(C)c(CC(=O)c2ccc(C#N)c(C)c2C)c(C)c1 |
164,098,343 | CC(=O)NC1C(C)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)Nc4ccc(NS(C)(=O)=O)c(Oc5ccccc5)c4)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O |
129,003,191 | CCOc1cc(N(C)C[C@@H]2CCN(C)[C@H]2c2cccnc2)ncn1 |
89,850,447 | CC(C)(C)c1ccc(C(=O)N2CCCC(CN3CCCC3)C2)cc1 |
136,236,327 | CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CCC)c(=O)[nH]1 |
157,661,435 | c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c(-c2ccc3ccccc3c2)c1.c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c(-c2cccc3ccccc23)c1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)... |
117,882,634 | C=Cc1ccc(COCc2ccc(-c3ccc(/C=C/c4ccc(N5CCOc6cc(C)ccc6N6CCOCCOCCN(CCOCCOCC6)c6ccc(C)cc6OCC5)c(OCCOC)c4)s3)s2)cc1 |
57,900,045 | C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1 |
71,044,215 | CCC(C)(c1ccc2[nH]c3ccccc3c2c1)c1cccs1 |
166,060,972 | FC(F)(F)Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21 |
154,620,385 | O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Ru].c1ccc(-c2ccccn2)nc1 |
140,172,635 | CCCCCN(CCCCC(=O)NN)C(=O)OCC |
160,992,775 | CS(=O)(=O)Oc1ccc(S(=O)(=O)Cl)cc1Br.CS(=O)(=O)Oc1ccc(S(=O)(=O)O)cc1Br.CS(=O)(=O)Oc1ccc(S)cc1Br.O=S(=O)(O)c1ccc(O)c(Br)c1.Oc1ccccc1Br |
46,078,828 | COc1ccc(CN2CCn3nc(C(=O)NCCOc4ccccc4)cc3C2=O)cc1 |
157,405,121 | CC(C)(C)OC(=O)NCCCNCCCCCc1cc(CNCCCCCCCN)cc(CNCCCNCCCNC(=O)OC(C)(C)C)c1 |
59,223,988 | COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCO)N(C(=O)OC(C)(C)C)C2)ccc1OC |
23,027,807 | CC(=O)c1cccc(NC(=S)NC2CCC(Nc3nc4c(c(N(C)C)n3)CCCC4)CC2)c1 |
155,756,031 | Clc1ccc(Cl)c(Oc2ccc(Oc3ncnc4ccc5c(c34)OCCN5)cc2)c1 |
89,295,559 | C=C(C)[C@H]1CC/C1=C/CO |
88,007,466 | CC(C)COC(=O)N[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1 |
163,378,460 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1C[Si](CC)(CC)CC |
2,978,444 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 |
59,362,147 | CC(=O)Nc1nc(C)c(-c2ccc(S(=O)(=O)NCc3cccc(NS(C)(=O)=O)c3)o2)s1 |
67,395,860 | Cc1c(C(=O)O)sc2ncnc(Nc3cccnc3O[C@H]3CCOC3)c12 |
158,185,766 | CCCCCCCCCCCN.NCCc1cccc(F)c1 |
69,773,655 | Cc1cccc(Nc2nc3nonc3nc2NN=Cc2ccc(Cl)cc2Cl)c1 |
35,246,354 | C[C@@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)[C@H]1CCCO1 |
88,346,950 | CN1C(=O)SC(c2cccc3c2ccn3C(c2ccccc2)N(C)C)C1=O |
71,462,797 | CCCCC1(C)CC(C)(OCC23CC4CC(CC(C4)C2)C3)OO1 |
77,078,250 | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O |
1,620,067 | Cc1ccccc1N1C(=O)/C(=C\c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S |
16,743,430 | CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2ncco2)CC1 |
143,239,955 | Nc1cc(N)cc(-c2cc(-c3cc(N)cc(N)c3)nc(-c3cc(N)cc(N)c3)n2)c1 |
19,602,761 | O=C(COc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1OCC(=O)OC1CCCC1)OC1CCCC1 |
22,032,681 | CC(C)(C)OC(=O)CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cccc2cnccc12 |
138,737,858 | Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@H](N)C(C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |
155,408,358 | C#CC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21 |
158,266,187 | Brc1ccc2cc(OCc3ccccc3)ccc2c1.CCCCCCC(=O)c1cc(O)ccc1O.CCCCCCC(=O)c1cc(OC)ccc1OC.CCCCCCC(=O)c1cc(OCc2ccccc2)ccc1O.CCCCCCC(=O)c1cc(OCc2ccccc2)ccc1OS(=O)(=O)C(F)(F)F.COc1ccc(OC)cc1.OB(O)c1ccc2cc(OCc3ccccc3)ccc2c1.Oc1ccc2cc(Br)ccc2c1 |
138,692,819 | CC=C(C=O)[C@@H]1NC=C2[C@@H](OC)CCC[C@@H]21 |
117,692,015 | C=C1CCCCCN(C2CCCCC2)C2C[C@@H](C3CCCCC3C)C(C)CC12 |
88,278,756 | CO/N=C1/CC(CCC(=O)OC2CCCC2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1 |
59,566,891 | CCO[Si](Cc1ccc(C)c(C)c1C)(OCC)OCC |
157,935,148 | CC(C)(C)OC(=O)NC(C)(C)C1CN(Cc2ccccc2)CCO1.CN(C(=O)OC(C)(C)C)C(C)(C)C1CN(Cc2ccccc2)CCO1.CN(C(=O)OC(C)(C)C)C(C)(C)C1CN(Cc2ccccc2)CCO1.CN(C(=O)OC(C)(C)C)C(C)(C)C1CN(c2ccc(N)nc2)CCO1.CN(C(=O)OC(C)(C)C)C(C)(C)C1CN(c2ccc([N+](=O)[O-])nc2)CCO1.CN(C(=O)OC(C)(C)C)C(C)(C)C1CNCCO1.O=[N+]([O-])c1ccc(F)cn1 |
18,358,508 | Cc1cc2c(c(C(C)(C)C)c1)C1OC(C(C)(C)CO)(OC3(c4c(cc(C)cc4C(C)(C)C)Cc4cc(C)cc(C(C)(C)C)c43)C13COC(C(C)(C)CO)OC3)c1c(cc(C)cc1C(C)(C)C)C2.OP(O)O.OP(O)O |
19,624,850 | CCn1nccc1CNCc1cc(F)ccc1F |
153,145,720 | c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6cccc(-c7nc8ccccc8o7)c6c45)n3)cc2)cc1 |
141,664,786 | C[C@@H](O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(N)(C#CCF)[C@H]1O |
11,371,017 | CC(C)OCc1ccc2c(c1)ncn2-c1cccc(-c2ccon2)c1 |
131,786,779 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
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