CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,903,320 | C=CN1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)OC1=S |
131,827,660 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
159,634,841 | C=CC(=O)OCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c1=O.C=CC(=O)OCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c1=O.CCC(=O)OCCO.O=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C(=O)[N+]1(CCCCCC1N=C=O)C2=O |
68,301,998 | COC(=O)CSCc1ccccc1C1=COc2ccccc2O1 |
126,354,408 | CCn1c(SCc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C |
164,627,265 | COc1ccc(CC(CC(=O)O)c2nc3ccccc3s2)cc1 |
44,468,092 | CC(=O)N(C)c1ccc(Nc2ncc(F)c(N3CCC(CN)CC3)n2)cc1 |
26,342,533 | c1cc(CNC[C@@H]2CCCO2)c2cc[nH]c2c1 |
166,689,023 | C=CC(/N=C/N(C=O)CC(=O)NN)=C(C)\C(C)=C/C |
159,814,359 | c1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cccc2n3-c2ccccc2)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1 |
89,081,795 | OOOOOOOOOOOOOOOOOOOOOOOOOOOOc1ccc(-c2ccccc2)cc1 |
93,122,466 | COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2cn(C)c3ccccc23)cc1OC |
92,633,189 | Cc1nccn1CCC(=O)N1CCO[C@@H](C(=O)Nc2ccccc2)C1 |
40,171,365 | CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@H](c3ccc(F)c(Br)c3)C2=O)cc1 |
69,666,908 | CCN(CC)CCNC(=O)c1ccc(CN(C)c2ccccc2)cc1OC |
144,928,385 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3ccc(F)c(C=O)c3)cc12.CNC(C)(C#N)C1CC1 |
24,794,789 | CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3c(F)cccc3F)C2)nc1CF |
3,599,105 | O=C(Cc1ccccc1)N1CCCC1 |
131,729,882 | CCOC(=O)[C@@H]1CCC(CC[Se]c2ccccc2[N+](=O)[O-])N1C(=O)OC(C)(C)C |
57,275,142 | CCOC(=O)C(CCC1CCCCC1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
164,601,275 | COC(=O)c1c(N)sc(-c2cccc(OC)c2F)c1-c1ccccc1 |
135,292,284 | C/N=C(Cl)/C=C\c1ccccc1-c1cc(C#N)c(N2CCN(C(=O)C3CC3)C(C3CC3)C2)nc1C1CC1 |
68,465,706 | CCC(=O)N1CCN(c2ccc3nc(C(C)Oc4ccccc4)n(Cc4ccccc4)c3c2)CC1 |
134,471,430 | [H]/N=C(/c1ccccc1/C(=N/[H])c1ccc(OC)cc1)N1CCN(C(=O)C2CC2)CC1 |
67,728,664 | COc1cccc(C23CCN(CC4CC4)CC2C(O)C[C@@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1 |
134,584,708 | O=C(O)c1ccc(CN(C(=O)N2CCOCC2)c2ccccc2)c(F)c1 |
170,619,143 | CC.CCC(C)(C)NC(C)=O.[H][H] |
2,224,988 | Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCC3)cc2)cc1 |
88,439,031 | O=P(O)(O)C1(P(=O)(O)O)C=C(S)CCN1 |
88,062,404 | Cc1ccc2cccc(C(=O)O)c2c1.[In] |
15,629,182 | c1ccc2c(-c3nc4ccccc4s3)c3ccccc3cc2c1 |
69,608,587 | Cc1cc(C)nc(N=C(N)Nc2ccc3c(c2)OC(c2ccccc2)O3)n1 |
132,054,823 | COc1cc(C#N)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2(C3)C[C@@H](C)C(OC)[C@@H](C)C2)c1 |
140,947,559 | NCCCNCc1ccc(-c2c[nH]c(Nc3nc4ccccc4[nH]3)cc2=O)cc1F |
71,885,411 | Cc1cccc2c1OCc1c-2nc2ccccc2c1C |
2,394,829 | COc1cc(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1OCc1c(C)noc1C |
89,818,515 | Cc1cccc2c1OP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]1O)OC2 |
158,838,501 | c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)cc1.c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc24)cc13.c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)cc13 |
156,481,837 | CS(=O)(=O)C1CN(Cc2nnn(CCOCCOCCOCCN)c2F)C1 |
4,413,371 | COc1ccc(CCn2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1OC |
67,934,939 | CCCCCCC(C/C=C\CCCCCCCC(=O)OCCOC(=O)c1ccccc1)OC(C)=O |
134,567,636 | CCOC(O)c1cnc(N2CC3C4C3C42)nc1NCc1ccc(OC)c(C)c1 |
158,307,609 | CC(C)(C)OC(C(=O)O)c1c(CO)sc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C=O)sc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(CO)sc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2 |
168,959,164 | Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4cc(N5C[C@H]6CC[C@@H](C5)C6C(=O)O)ccc4C3)sc2n1 |
170,412,415 | N[C@@H]1[C@@H](Cc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CCC[C@@H]1O |
155,648,075 | CC(C)(Cc1ccccc1)[Si](C)(Cl)C(C)(C)c1ccccc1 |
34,225,757 | C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC2(CC1)OCCO2 |
142,726,496 | C[C@H](NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(N)=O |
137,429,807 | N#Cc1ccc(N2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1 |
110,158,244 | C[C@]1(O)CC2(CCN(C(=O)c3ccc(CN)cc3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O |
163,945,688 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cccc4sc5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5c34)cc21 |
96,581,466 | CN(C[C@H]1Cc2ccccc2CN1C)C(=O)CCc1nc(Cl)n[nH]1 |
6,547,343 | O=C1[C@H]2[C@@H](c3cccc(Cl)c3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Br)cc1 |
60,083,538 | CCCCOC(=O)CCC(NC)C(=O)OCCCC |
59,284,901 | CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NCC(O)CO)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O |
75,201,914 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2cc3scnc3cc2F)cc1NC1CCOCC1 |
97,555,155 | Cn1nnnc1SCC(=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 |
21,269,887 | CC(C)(CCCc1cccc(Sc2ccc(F)cc2)c1)c1ccc(Cl)cc1 |
21,452,631 | CC(=O)NC(CC(F)N1CCC(C(=O)N2CCCCC2)(c2cccc(C)c2)CC1)C(=O)c1ccccc1 |
167,341,306 | COC(=O)c1cccc(Cn2c(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)cc3ccc(C#N)cc32)c1 |
44,391,774 | Cc1ccccc1-c1cc(C(OCc2ccc(C(C)C)cc2)c2cncn2C)ccc1C#N |
132,451,819 | c1ccc([C@H]2COCCN2c2ccnc3[nH]ncc23)cc1 |
54,747,439 | CCOC(=O)C1CCN([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 |
155,520,903 | COc1ccc(-c2nc(-c3ccc(OCc4cn(Cc5ccccc5C)nn4)cc3)[nH]c2-c2ccc(OC)cc2)cc1 |
19,749,850 | C=CCCn1nc(C2CCCCC2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
41,605,663 | NC(=O)[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1ccc(F)cc1 |
160,727,754 | CN1CCN(C)CCN(C)CC1.CN1CCN(C)CCN(C)CC1.F[PH](F)(F)(F)(F)F.F[PH](F)(F)(F)(F)F.[Mn+3].[Mn+3] |
140,229,913 | Cc1nccn1CCCCCc1ccc(O)cc1 |
159,703,416 | CCc1nc(Sc2cccc(C(=O)Nc3ccccc3)n2)nc(N2CCN(C)CC2)n1.CCc1nc(Sc2nc(C(=O)Cc3cccc(C)c3)cc(-c3ccccc3)n2)nc(N2CCN(C)CC2)n1.CCc1nc(Sc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)nc(N2CCN(C)CC2)n1.CCc1nc(Sc2nc(C)cc(C)c2C(=O)Nc2ccccc2)nc(N2CCN(C)CC2)n1.CCc1nc(Sc2nc(C3CC3)cc(C(=O)Cc3ccccc3)c2C#N)nc(N2CCN(C)CC2)n1.CCc1nc(Sc2ncc(-c3ccc(Cl)cc3)cn2... |
164,060,257 | CCc1ncnc(NCCc2ccc(OCc3c(Cl)cc([N+](=O)[O-])cc3Cl)cc2)c1Cl |
49,937,577 | COCCNCc1cc(Cl)ccc1OCc1c(Cl)cccc1Cl |
21,939,688 | CC(c1ccccc1)C1CNC(=S)N1 |
95,770,221 | O=C(c1ncoc1[C@@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1 |
153,386,178 | NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1conc1-c1ccncn1 |
129,270,655 | N#Cc1cc(-c2ccnc(NC(=O)C3(C#N)CC3)c2)ccc1OC1CCN(C(=O)CO)CC1F |
125,469,093 | N#Cc1ccc(Oc2cn[nH]c2-c2cccc(O[C@@H]3CCNC3)c2)cc1 |
4,783,868 | CCN(CC(=O)NCc1cccs1)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] |
68,995,087 | CC(C)C1CCCC2C(C(=O)O)C12 |
70,346,685 | COC(=O)C1CCC(N(C)c2cscc2OC)C1c1ccc(F)cc1 |
166,976,036 | COc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)C2NC(=O)NC2CCc3cc(OC)ccc3C2(C)C)c(F)c1 |
145,275,567 | CC1CCCCO1.N#Cc1ccc2ncc3[nH]c(Cc4ccon4)nc3c2c1 |
90,827,668 | COC(=O)[C@H](CCSC(F)F)NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C |
68,609,750 | CCOC(=O)CCCc1ccc(C#N)c(OCC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1 |
134,201,428 | CN(C)c1nc2sc3c(N4CCNCC4)nnnc3c2c2c1CCCC2 |
67,267,556 | COC(=O)C(C)(C1CCC(=O)C1)S(=O)(=O)c1ccccn1 |
67,235,443 | CC(C)(C)C(=O)n1ncc2cc(N[C@@H]3C[C@@H]4CN[C@@H]3C4)ccc21 |
53,664,286 | [H]/N=C(\N)c1ccc(CNC(=O)c2cc(OCC(=O)O)ccc2C)cc1 |
30,023,393 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC |
154,186,874 | ClCc1nccnc1Br |
10,372,073 | C/C=C1/CN2[C@@H]([C@@H]3C(=O)N4c5ccccc5[C@@]56CCN7CC8=CCO[C@@H]3[C@@H]([C@H]45)[C@H]8C[C@H]76)C[C@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54 |
90,971,194 | CC(=O)Oc1cccc(-c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c1 |
22,033,566 | O=C(O)C(Cc1ccccc1)C(O)CCCCCOCc1ccccc1 |
7,452,387 | CCCC[C@@H]1C[C@@H]1C(=O)Oc1cccc2c1C(=O)c1c(O)cccc1C2=O |
88,273,188 | C=C(N[C@H](C)c1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](C)C(=O)N1CCC[C@@H]1c1nc(NC)sc1S(C)(=O)=O |
118,692,722 | N#Cc1ccc(-c2cccc3c2[nH]c2ccccc23)cc1 |
118,392,701 | O=C(O)c1cncnc1NC1CCC(F)(F)CC1 |
118,090,852 | COC(=O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)C2CCC(CO)CC2)cc1 |
118,440,237 | COc1ccc(Br)cc1C1N2C(=O)[C@]3(C)SS[C@@]2(C[C@]1(C)C#N)C(=O)N3C |
68,291,121 | CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)C(C(C)(C)C)N(C(=O)O)CC3)c1 |
95,055,621 | Cc1ccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2)cc1C |
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