Structure ID stringlengths 16 23 | SMILES stringlengths 11 156 |
|---|---|
USPTO-50K-test-mini-100 | CC(C)N1CCC[C@H]1C(=O)O |
USPTO-50K-test-mini-101 | O=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21 |
USPTO-50K-test-mini-102 | O=S(=O)(Cc1nc(-c2ccccc2)no1)c1ccccc1 |
USPTO-50K-test-mini-103 | CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CC2CC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
USPTO-50K-test-mini-104 | CN(C)C/C=C/C(=O)Nc1cccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)c1 |
USPTO-50K-test-mini-105 | CCOC(=O)CC(O)c1ccc([N+](=O)[O-])c(C)c1 |
USPTO-50K-test-mini-106 | OC1CCN(c2cccc(-c3ccnc(Cl)n3)c2)CC1 |
USPTO-50K-test-mini-107 | CC(C)(C)OC(=O)n1c2ccccc2c2cc(Br)ccc21 |
USPTO-50K-test-mini-108 | CCN(CC)C(=O)CCC(=O)O[C@@]1(C#Cc2cccc(C)c2)CCC[C@@H]2[C@H]1CCN2C(=O)OC |
USPTO-50K-test-mini-109 | CC1C[N+](C)(Cc2ccccc2)CCC1=O |
USPTO-50K-test-mini-110 | CC(C)(C)[Si](C)(C)OC1CCC(=CC#N)CC1 |
USPTO-50K-test-mini-111 | CC(C)(C)OC(=O)[C@H](c1ccccc1)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccccc3)CC2)C1=O |
USPTO-50K-test-mini-112 | COc1cc(CNC(=O)C2CCCC(n3c(=O)c4c(C)onc4c4ccncc43)C2)cc(OC)c1OC |
USPTO-50K-test-mini-113 | O=C(NC[C@H]1CCCO1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCOCC2)CC1)=Cc1ccccc1-3 |
USPTO-50K-test-mini-114 | CC(=O)OCC=C(C)CS(=O)(=O)c1ccc(C(F)(F)F)cc1 |
USPTO-50K-test-mini-115 | c1ccc(-c2noc(CNC34CC5CC(CC(C5)C3)C4)n2)cc1 |
USPTO-50K-test-mini-116 | COCC(N)COc1ccc(F)cc1 |
USPTO-50K-test-mini-117 | CN1CCN(C2Cc3ccc(C(F)(F)F)cc3Sc3ccc(F)cc32)CC1 |
USPTO-50K-test-mini-118 | c1ccc([C@@H]2CCCC[C@H]2NC2CC2)cc1 |
USPTO-50K-test-mini-119 | C[C@@H](Oc1cc(-n2cnc3cnc(CO)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F |
USPTO-50K-test-mini-120 | CNc1cncc(Br)c1 |
USPTO-50K-test-mini-121 | COc1c(Cl)cc(C)c(C)c1NC(C)=O |
USPTO-50K-test-mini-122 | CCC(=O)c1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(NCC(=O)OC)cc3)cc2)cc1 |
USPTO-50K-test-mini-123 | Cn1ccc2c(Cl)ncc(C(=O)O)c21 |
USPTO-50K-test-mini-124 | CN1CC(CCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)N(C)c2nc3ccccc3n2C1=O |
USPTO-50K-test-mini-125 | CCCNC(=O)c1nnc2c(-c3ccc4[nH]ccc4c3)cccc2c1N |
USPTO-50K-test-mini-126 | CCCCc1nc2nccc(C)c2[nH]1 |
USPTO-50K-test-mini-127 | CC1(C)OC2CN(C(=O)COc3ccc(CNC(=O)c4ccc(C#N)cc4)cc3)CC2O1 |
USPTO-50K-test-mini-128 | N#Cc1c(C(=O)NC2CC2)cnn1-c1ccc(Cl)cc1 |
USPTO-50K-test-mini-129 | COc1cccc2c(C(=O)N3CCN(C)[C@@H](C)C3)cn(CC3CCCCC3)c12 |
USPTO-50K-test-mini-130 | CCCCCCCCCCCCCCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cscn1 |
USPTO-50K-test-mini-131 | O[C@H]1CN(CCOc2ccc(OCc3ccccc3)cc2)CC[C@@]1(O)Cc1ccccc1 |
USPTO-50K-test-mini-132 | CC12CCC3c4ccc(O)cc4CCC3C1CC(=Cc1cccnc1)C2=O |
USPTO-50K-test-mini-133 | COC1=NC(C)(c2cccc(NCc3cccc(Cl)c3)c2)COC1 |
USPTO-50K-test-mini-134 | COc1cccc(-c2ccc3nc(NC(=O)c4cccnc4)nn3c2)c1 |
USPTO-50K-test-mini-135 | O=C(Nc1cccnn1)C1CCN(c2cccs2)CC1 |
USPTO-50K-test-mini-136 | CC[C@H](N)/C=C/C(=O)OC |
USPTO-50K-test-mini-137 | COc1ccc(-c2ccc(-n3nccc3-c3ccc(OC)c(O[C@@H]4CCOC4)c3)cc2)cn1 |
USPTO-50K-test-mini-138 | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC)c(Br)c1 |
USPTO-50K-test-mini-139 | Oc1ccc(Cc2cc(I)ccc2Cl)cc1 |
USPTO-50K-test-mini-140 | COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O |
USPTO-50K-test-mini-141 | C[C@@H](c1cccc(C(C)(C)O[SiH2]C(C)(C)C)n1)N(CCc1ccccc1)C(=O)OC(C)(C)C |
USPTO-50K-test-mini-142 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CO |
USPTO-50K-test-mini-143 | COC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1 |
USPTO-50K-test-mini-144 | CN[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCc2ccccc2C1 |
USPTO-50K-test-mini-145 | O=C(N[C@H]1CCCC[C@@H]1O)c1c[nH]c2cccnc12 |
USPTO-50K-test-mini-146 | CCc1c(NC2CC2)c([N+](=O)[O-])cc(F)c1N1CCN(C)CC1 |
USPTO-50K-test-mini-147 | CC#CCOc1cc(C#CCN2CCOCC2)cc(Sc2ccc(OCC(=O)O)c(C)c2)c1 |
USPTO-50K-test-mini-148 | O=c1cc(NCC(CNCc2cn(Cc3ccccc3)c3ccccc23)c2ccccc2)[nH]c2ccccc12 |
USPTO-50K-test-mini-149 | Cc1cc(=O)oc2cc(OCC(=O)NCCCCON)ccc12 |
USPTO-50K-test-mini-150 | OC1CCN(c2cccc(-n3ccnn3)c2)CC1 |
USPTO-50K-test-mini-151 | COc1ccc2c(CO)nc(Nc3cc(C)[nH]n3)cc2c1 |
USPTO-50K-test-mini-152 | CN1CCCC1CCNC(=O)CCn1cnc2c(=O)[nH]cnc21 |
USPTO-50K-test-mini-153 | CC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C=O |
USPTO-50K-test-mini-154 | NCc1ccc2[nH]ccc2c1 |
USPTO-50K-test-mini-155 | Cn1nc(C2CC2)c(C=O)c1-n1ccc2cc(Cl)cnc21 |
USPTO-50K-test-mini-156 | CCOC(=O)C=C(C)C(OC)OC |
USPTO-50K-test-mini-157 | Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(O)cc1)CCN(N1CCCCC1)C2=O |
USPTO-50K-test-mini-158 | O=S1(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)c2cccc3c2N1CCC3 |
USPTO-50K-test-mini-159 | CCOC(=O)[C@H]1CCCC[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1 |
USPTO-50K-test-mini-160 | CSc1ccc(N)nc1 |
USPTO-50K-test-mini-161 | CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCC(N)CC4)n3)cc2)CC1 |
USPTO-50K-test-mini-162 | Cc1cc(Sc2cc(C#CCN3CCOCC3)cc(OCCc3ccc(Cl)cc3)c2)ccc1OCC(=O)O |
USPTO-50K-test-mini-163 | C[C@@H]1CCCN1CCc1ccc(Br)cc1 |
USPTO-50K-test-mini-164 | CNCCNc1cc(Oc2ccc3c(C(=O)NCCN4CCOCC4)cccc3c2)ncn1 |
USPTO-50K-test-mini-165 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(CCN(C)C)C(=O)OC(C)(C)C)cc2)cc1 |
USPTO-50K-test-mini-166 | CCOC(=O)c1cccc(NCc2ccc(C(=O)C(=O)OC)cc2)c1 |
USPTO-50K-test-mini-167 | COc1ccc(CN2C(=O)CCCC2c2c(OC)cccc2OC)cc1 |
USPTO-50K-test-mini-168 | CC(C)Nc1ccc(F)c(F)c1F |
USPTO-50K-test-mini-169 | COCCCOC(=O)c1cnccc1S(=O)(=O)C1CCOC1C |
USPTO-50K-test-mini-170 | CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1 |
USPTO-50K-test-mini-171 | CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1 |
USPTO-50K-test-mini-172 | NC(=O)c1ccc(OCCCCl)cc1 |
USPTO-50K-test-mini-173 | COC1=C(OC)C(=O)C(Cc2ccc(OCc3cccnc3)c(C(=O)Nc3ccc(OC)cc3)c2)=C(C)C1=O |
USPTO-50K-test-mini-174 | Fc1cnc(Cl)nc1Nc1ccc(Cl)nc1 |
USPTO-50K-test-mini-175 | NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1 |
USPTO-50K-test-mini-176 | CC(=O)N1c2ccc(NC(=O)c3cccc(C)c3Br)cc2C(C)(c2ccccc2)CC1(C)C |
USPTO-50K-test-mini-177 | CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1 |
USPTO-50K-test-mini-178 | Cc1nc(N2N=C(c3ccc4c(c3)CNC4=O)C[C@@H]2C2CCCC2)ccc1C#N |
USPTO-50K-test-mini-179 | COc1cc(C#N)ccc1NC=O |
USPTO-50K-test-mini-180 | BrCc1ccc2onc(OC3CCCCO3)c2c1 |
USPTO-50K-test-mini-181 | COC(=O)c1ccc(CN([C@@H]2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1 |
USPTO-50K-test-mini-182 | O=C(OCc1ccccc1)N1CCCC2OC2C1 |
USPTO-50K-test-mini-183 | COC(=O)c1ccc(Cc2c[nH]c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1 |
USPTO-50K-test-mini-184 | COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 |
USPTO-50K-test-mini-185 | O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccc(O)c1 |
USPTO-50K-test-mini-186 | NNc1nccc(N2CCC[C@@H]2COc2cccc3ccccc23)n1 |
USPTO-50K-test-mini-187 | O=C1CC(C(NC(=O)OCc2ccccc2)C(=O)OCC(Cl)(Cl)Cl)C(=O)N1 |
USPTO-50K-test-mini-188 | C=CCc1ccc2nonc2c1 |
USPTO-50K-test-mini-189 | Brc1ccc(SCc2cccnc2)cc1 |
USPTO-50K-test-mini-190 | O=C(O)Cn1c(SCc2ccccc2)nc2cc([N+](=O)[O-])ccc21 |
USPTO-50K-test-mini-191 | CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cccc(Cl)c2F)C[C@@H]2CCCC[C@@H]21 |
USPTO-50K-test-mini-192 | Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3cccnc3)C2=O)c1 |
USPTO-50K-test-mini-193 | CC(=O)c1cccc(OC(CCCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c2ccccc2)c1 |
USPTO-50K-test-mini-194 | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c1ccc(F)c2F |
USPTO-50K-test-mini-195 | Cc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCN(C)C)c2ccccc12 |
USPTO-50K-test-mini-196 | CCC#Cc1cncc(Br)c1 |
USPTO-50K-test-mini-197 | CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccnc4Cl)cc3)cc2C1=O |
USPTO-50K-test-mini-198 | CCOC(=O)C1=C(Nc2ccc(OCc3ncccn3)cc2C)OC(=Cc2c[nH]c3ncccc23)C1=O |
USPTO-50K-test-mini-199 | CN(C)CCSCc1ccc2sc(S(N)(=O)=O)cc2c1 |
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