Structure ID stringlengths 16 23 | SMILES stringlengths 11 156 |
|---|---|
USPTO-50K-test-mini-0 | CCCn1c(C#N)ccc1-c1ccc(NS(=O)(=O)CC)cc1 |
USPTO-50K-test-mini-1 | OCC(F)=CC1(c2ccc(OC(F)F)cc2)CC1 |
USPTO-50K-test-mini-2 | O=S(=O)(c1ccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cc1)N1CCOCC1 |
USPTO-50K-test-mini-3 | CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC(=O)OCC)cc2)cc1 |
USPTO-50K-test-mini-4 | COC(=O)CCc1cccc(OCCC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c1 |
USPTO-50K-test-mini-5 | CC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C=O)cc4)ccc3o2)CC1 |
USPTO-50K-test-mini-6 | N#CCn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O |
USPTO-50K-test-mini-7 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(C)(C)O)c1 |
USPTO-50K-test-mini-8 | COc1ccc(C(=O)c2ccc(N)cc2)cc1-c1cccc(Cl)c1 |
USPTO-50K-test-mini-9 | O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccc(C(F)(F)F)cc4)c3c2[nH]1 |
USPTO-50K-test-mini-10 | O=C(O)c1cccc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CCC4)cc3)ccc12 |
USPTO-50K-test-mini-11 | CC(C)(C)OC(=O)Nc1nc(CO)cs1 |
USPTO-50K-test-mini-12 | COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3Cl)c2cc1OC |
USPTO-50K-test-mini-13 | COC(=O)c1ccc(CNc2ccc(C(=Cc3ccc(F)cc3)C(=O)NC3CC3)cc2)cc1 |
USPTO-50K-test-mini-14 | CCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1C(C)C |
USPTO-50K-test-mini-15 | CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O |
USPTO-50K-test-mini-16 | CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)C1 |
USPTO-50K-test-mini-17 | Nc1ccc(F)c(CN2CCCC2)c1 |
USPTO-50K-test-mini-18 | OCCN1Cc2ccccc2C1 |
USPTO-50K-test-mini-19 | CCN1c2ncc(Br)cc2C(=O)N(C)c2ccc(F)nc21 |
USPTO-50K-test-mini-20 | Cc1ccc2c(c1)c1c(n2-c2cccc(-c3cnc(N(C)C)nc3)c2)CCN(C)C1 |
USPTO-50K-test-mini-21 | O=C1CCC(COS(=O)(=O)c2ccccc2)N1 |
USPTO-50K-test-mini-22 | COC(=O)c1cc(S(C)(=O)=O)c(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1C |
USPTO-50K-test-mini-23 | C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC(C#N)C1 |
USPTO-50K-test-mini-24 | Cc1c2n(c3c(-c4ccc(Cl)c(Cl)c4)cc(F)cc13)CCNC2=O |
USPTO-50K-test-mini-25 | CC(=O)N1CCN(Cc2cnc(-c3cc4c(C)ccc(N(C)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1 |
USPTO-50K-test-mini-26 | CCOC(=O)C(F)(F)C1CCCCO1 |
USPTO-50K-test-mini-27 | Cc1cnc(/C=N/S(=O)C(C)(C)C)n1C |
USPTO-50K-test-mini-28 | COc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)c(Cl)c1OC |
USPTO-50K-test-mini-29 | COC1CCN(c2ccc([N+](=O)[O-])cn2)C1 |
USPTO-50K-test-mini-30 | COc1ccc2c(c1Cl)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O |
USPTO-50K-test-mini-31 | N#Cc1cccnc1-c1cccc(N)c1 |
USPTO-50K-test-mini-32 | O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccs1 |
USPTO-50K-test-mini-33 | O=[N+]([O-])c1ccccc1N1CCC(n2ccnc2)CC1 |
USPTO-50K-test-mini-34 | Cn1nccc1CN1CCN(c2nc3c(cnn3C)c(=O)[nH]2)CC1 |
USPTO-50K-test-mini-35 | CC(C)(C#N)c1ccc(N)cn1 |
USPTO-50K-test-mini-36 | c1ccc(N(c2cccc(-c3nccn3-c3ccccc3)c2)c2cccc(-c3nccn3-c3ccccc3)c2)cc1 |
USPTO-50K-test-mini-37 | CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3cc(F)ccc3F)ncc21 |
USPTO-50K-test-mini-38 | O=P(C/C=N\O)(c1ccccc1)c1ccccc1 |
USPTO-50K-test-mini-39 | O=S1(=O)N=C(NC23CC4CC(CC(C4)C2)C3)Nc2cc(Cl)sc21 |
USPTO-50K-test-mini-40 | CCCCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(C(=O)OC(C)(C)C)c(N)n3)nn2)cc1 |
USPTO-50K-test-mini-41 | N#CC(C(=O)NCC(=O)O)C(=O)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2 |
USPTO-50K-test-mini-42 | Nc1cc(-c2nc3ccccc3o2)ccc1NCc1ccccc1 |
USPTO-50K-test-mini-43 | CCC1CC(Nc2ncc(Br)cn2)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C |
USPTO-50K-test-mini-44 | CN1CCC(CNc2cnccc2C(=O)O)c2ccccc21 |
USPTO-50K-test-mini-45 | CCCSc1cc(Br)cc(OC)c1 |
USPTO-50K-test-mini-46 | Nc1ccccc1C(=O)c1ccccc1 |
USPTO-50K-test-mini-47 | CCOc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1 |
USPTO-50K-test-mini-48 | CC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)CNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 |
USPTO-50K-test-mini-49 | CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)CCc1ccccc1 |
USPTO-50K-test-mini-50 | CN1C(=O)CN(NC(=O)CNC(=O)OCc2ccccc2)C(c2ccccc2)c2cc(Cl)ccc21 |
USPTO-50K-test-mini-51 | COC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 |
USPTO-50K-test-mini-52 | C#Cc1ccc(CNC(C)C)cc1 |
USPTO-50K-test-mini-53 | CCOCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ncns2)cc1C#N |
USPTO-50K-test-mini-54 | CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1 |
USPTO-50K-test-mini-55 | CCCCC(CC)C(O)CCC1CCC(O)C1CCCCCCC(=O)O |
USPTO-50K-test-mini-56 | CN1C(=O)CC[C@]2(C)c3ccc(-c4cccs4)cc3CC[C@@H]12 |
USPTO-50K-test-mini-57 | CN(CC(=O)c1ccc(N(C)C)cc1)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1 |
USPTO-50K-test-mini-58 | COc1ncc(-c2ccc3ncnc(-c4ccnc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cn1 |
USPTO-50K-test-mini-59 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(N4CCOC4=O)cc3)C[C@H]12 |
USPTO-50K-test-mini-60 | COc1ccc(C(OC(C)=O)C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1OC |
USPTO-50K-test-mini-61 | COC(=O)C1CCCC(C=O)C1 |
USPTO-50K-test-mini-62 | CN1CCCN(c2ccccc2C#N)CC1 |
USPTO-50K-test-mini-63 | CC(C)(C)c1ccc(CC#N)cc1 |
USPTO-50K-test-mini-64 | Nc1ncc(Br)nc1CO |
USPTO-50K-test-mini-65 | CNc1ncc(C#C[Si](C)(C)C)cn1 |
USPTO-50K-test-mini-66 | CC(C)(C)OC(=O)N[C@H]1CC[C@H](N)C1 |
USPTO-50K-test-mini-67 | CC[C@H](C[C@@](O)(C=Nc1cccc2[nH]c(=O)ccc12)C(F)(F)F)c1ccc(F)c(Cl)c1OC |
USPTO-50K-test-mini-68 | COC(CN=[N+]=[N-])Cn1cc([N+](=O)[O-])nc1Cl |
USPTO-50K-test-mini-69 | COc1ccc(-c2nc(C=O)cn2-c2ccc(OC)cc2)cc1 |
USPTO-50K-test-mini-70 | Cc1nnc(COCc2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)o1 |
USPTO-50K-test-mini-71 | Nc1cc(OC[C@H](N)c2ccccc2)ccc1[N+](=O)[O-] |
USPTO-50K-test-mini-72 | CCCCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCCCCCCCC)c(F)c3F)cn2)cn1 |
USPTO-50K-test-mini-73 | COC(=O)[C@H](Cc1ccc(CCCC(C)O)s1)NC(=O)OC(C)(C)C |
USPTO-50K-test-mini-74 | O=C(O)c1cc2ccccc2cc1Nc1ccccc1 |
USPTO-50K-test-mini-75 | CCOC(=O)C(CC)(CC)NC(=O)c1ccc(Br)c(OCC2CC2)n1 |
USPTO-50K-test-mini-76 | CCc1c(-c2cccnc2)[nH]c2ccccc12 |
USPTO-50K-test-mini-77 | CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)O)nc2C(=O)N2CCC(C)CC2)c(Cl)c1C |
USPTO-50K-test-mini-78 | N#Cc1nc2c(=O)n(-c3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2n1-c1ccccc1 |
USPTO-50K-test-mini-79 | CC(=O)NC(CCc1ccc(-c2ccc(Sc3ccc(C)cc3)cc2F)cc1Cl)(COC(C)=O)COC(C)=O |
USPTO-50K-test-mini-80 | COc1ccccc1N1CCCNCC1 |
USPTO-50K-test-mini-81 | CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)c(CO)cc(C#N)c21 |
USPTO-50K-test-mini-82 | CCOC(=O)Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(OC)cc12 |
USPTO-50K-test-mini-83 | N=C(COCCc1ccc(Cl)cc1)NC(=O)c1cc(Cl)cnc1Cl |
USPTO-50K-test-mini-84 | CN(C)c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)nc3)CC1)O2 |
USPTO-50K-test-mini-85 | CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1cc(Br)c(OCC=CC(=O)NCCOC)c(OCC)c1 |
USPTO-50K-test-mini-86 | CCOC(=O)C(Oc1ccccc1OC)c1ccccc1 |
USPTO-50K-test-mini-87 | O=C(NC1(C(=O)NCCCCO)CCCC1)OCc1ccccc1 |
USPTO-50K-test-mini-88 | CC(C)(C)[C@H]1N(c2ccc(C#N)c3ccccc23)C(=O)[C@@H]2C[C@@H](O)CN21 |
USPTO-50K-test-mini-89 | O=C(O)c1cc(F)c(F)cc1Nc1cc(F)c(F)cc1F |
USPTO-50K-test-mini-90 | COc1ccc([N+](=O)[O-])c(CCOC(=O)Cl)c1 |
USPTO-50K-test-mini-91 | CN1[C@@H](Cc2ccc(O)cc2)C(=O)N(Cc2cccc3ccccc23)CC2N(C(=O)NCc3ccccc3)CCC(=O)N21 |
USPTO-50K-test-mini-92 | CNC(=O)C(c1ccccc1)N1CCCC(Nc2ccc3[nH]ncc3c2)C1 |
USPTO-50K-test-mini-93 | CCOC(=O)CCc1cc(OC)ncc1C(=O)OC |
USPTO-50K-test-mini-94 | O=C(OCc1ccccc1)[C@@H](O)CC1CCC1 |
USPTO-50K-test-mini-95 | COC(=O)Cc1cccc(OCCNC2CCN(c3nc4ccc(Cl)cc4s3)C2)c1 |
USPTO-50K-test-mini-96 | CCN(C(=O)CN(C)S(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl |
USPTO-50K-test-mini-97 | CCO[C@H]1CC[C@H](N2CCC(n3c(=O)[nH]c4cc(C)c(C)cc43)CC2)CC1 |
USPTO-50K-test-mini-98 | CC(C)(C)OC(=O)Nc1ncc(-c2ccc3cncnc3c2)s1 |
USPTO-50K-test-mini-99 | O=[N+]([O-])c1c(Nc2ccccc2)ccc2cccnc12 |
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