smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)N1CCN(CC(=O)NCc2ccc(O)c(O)c2)CC1 473248650 PNUYRIZHVUOAPQ-UHFFFAOYSA-N 307.350 -0.122 10 1 DBCF C[C@@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO 14814640 VFNQXFLXWICPJF-ACIZLPDLSA-N 312.274 -0.149 10 1 DBCF [N-]=[N+]=NC[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(O)ccnc32)[C@@H]1O 96900893 SCHAGJRGZRMFCP-OAIFWDMCSA-N 322.281 -0.571 10 1 DBCF CO[C@@H]1[C@@H]2OCO[C@H](N=NN)[C@@H]2O[C@H](C[C@@H](O)CO)C1(C)C 2356816025 SGRUVCHDJWPRRW-ZKSVUJDCSA-N 319.358 -0.437 10 1 DBCF [N-]=[N+]=NCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29057124 SWVJUEKDEFREBX-PNHWDRBUSA-N 307.270 -0.752 10 1 DBCF O=C(/C=C\c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](O)C(=O)O 33832843 SWGKAHCIOQPKFW-MTCWXPTMSA-N 312.230 -0.447 10 1 DBCF C[C@@](OC(=O)C=Cc1ccc(O)c(O)c1)(C(=O)O)[C@H](O)CO 2356383691 VFNQXFLXWICPJF-RISCZKNCSA-N 312.274 -0.149 10 1 DBCF CO[C@@H]1[C@@H]2OCO[C@H](N=NN)[C@@H]2O[C@H](C[C@H](O)CO)C1(C)C 2356816023 SGRUVCHDJWPRRW-OJEYFTNHSA-N 319.358 -0.437 10 1 DBCF Oc1ccc2cc([C@H](O)C3=C[C@H](O)[C@@H](O)[C@@H](O)O3)oc2c1O 2356801013 QJLSEICYXZAJKT-IATFIETQSA-N 310.258 -0.168 10 1 DBCF CC/N=N/c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 169729375 XTLABZLDOIGMPV-WGPKFOIDSA-N 323.313 -0.876 10 1 DBCF N[C@H](CSc1c(C[C@H](N)C(=O)O)ccc(O)c1O)C(=O)O 27736288 IAGPESOLVJAEAG-NKWVEPMBSA-N 316.335 -0.444 10 1 DBCF CN(C)/N=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H]1CO1 13137090 ZAGBBAZLBVIKEV-YLKVRRTASA-N 307.314 -0.607 10 1 DBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CN)O2)c(=O)[nH]c1=O 28234743 MCURMANBEORIFL-HLTSFMKQSA-N 324.297 -0.687 10 1 DBCF Oc1ccc2cc([C@H](O)C3=CO[C@H](O)[C@H](O)[C@H]3O)oc2c1O 2356691600 PWVICGLYEWEPFV-JCRCQARHSA-N 310.258 -0.168 10 1 DBCF C[C@](O)(C(=O)O)[C@H](O)CNC(=O)C=Cc1ccc(O)c(O)c1 2356786189 ZHWXAOZKNCMTES-BXUZGUMPSA-N 311.290 -0.576 10 1 DBCF C[C@@](O)(C(=O)O)[C@@H](O)CNC(=O)C=Cc1ccc(O)c(O)c1 2356786190 ZHWXAOZKNCMTES-FZMZJTMJSA-N 311.290 -0.576 10 1 DBCF N[C@@H](CSc1cc(O)c(O)cc1C[C@@H](N)C(=O)O)C(=O)O 27736432 GPKIWIHPQUXQCW-RQJHMYQMSA-N 316.335 -0.444 10 1 DBCF Cn1c2nc(N=NN3CCC[C@H]3C(=O)O)nc-2c(O)n(C)c1=O 2356838443 LZUUBMCUWFRKJT-LURJTMIESA-N 321.297 -0.128 10 1 DBCF CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O 2356286576 GRFJTTGZYWWIHE-WCFLWFBJSA-N 316.379 -0.841 10 1 DBCF C#CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 5828010 QJXBESLQNMJFIR-FXBDTBDDSA-N 307.266 -0.493 10 1 DBCF CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O 2356286574 GRFJTTGZYWWIHE-DRZSPHRISA-N 316.379 -0.841 10 1 DBCF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O 2356286625 JISJKOYKFNQURX-WHOFXGATSA-N 310.350 -0.627 10 1 DBCF Oc1ccc2cc([C@H](O)C3=CO[C@H](O)[C@@H](O)[C@H]3O)oc2c1O 2356691599 PWVICGLYEWEPFV-IHOMSZDFSA-N 310.258 -0.168 10 1 DBCF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O 2356286623 JISJKOYKFNQURX-CORIIIEPSA-N 310.350 -0.627 10 1 DBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356673869 PSYRONNZYLYIOG-ASEORRQLSA-N 312.274 -0.907 10 1 DBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCO)c1=O 29339847 CSDPGDMVFZGRDF-BBBLOLIVSA-N 311.298 -0.731 10 1 DBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@@H]2CO2)c1=O 29332091 VXSOMEACKFVTFQ-YTWAJWBKSA-N 323.309 -0.324 10 1 DBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@H]2CO2)c1=O 253700335 VXSOMEACKFVTFQ-MMWGEVLESA-N 323.309 -0.324 10 1 DBCF NCCCN[C@H](CCCN)C(=O)NCCc1ccc(O)c(O)c1 27428346 AMIIIWICTAQSFG-CYBMUJFWSA-N 324.425 -0.198 10 1 DBCF C[C@@]1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-] 6491186 HZBYASIGWIEKSG-BHBZPANOSA-N 319.705 -0.360 10 1 DBCF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O 2356286626 JISJKOYKFNQURX-ZLDLUXBVSA-N 310.350 -0.627 10 1 DBCF CNC(=N)c1cn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)nn1 1857649437 VJPQDCFCIFXFRS-HMJBSVBGSA-N 300.254 -0.950 10 1 DBCF Cn1c(=O)c2[nH]c(/N=N/c3c(N)n[nH]c3N)nc2n(C)c1=O 5500375 XELPCPXHVIAGCG-OBGWFSINSA-N 304.274 -0.737 10 1 DBCF O=C(/C=C\c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](O)C(=O)O 33832845 SWGKAHCIOQPKFW-ADAMHKFESA-N 312.230 -0.447 10 1 DBCF in-vitro C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)ncnn12 148154217 VUDXAENROIEKRN-HGIWHZBTSA-N 306.286 -0.431 10 1 DBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCO)c1=O 6521442 CSDPGDMVFZGRDF-OPRDCNLKSA-N 311.298 -0.731 10 1 DBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@@H]2CO2)c1=O 29332083 VXSOMEACKFVTFQ-DBIOUOCHSA-N 323.309 -0.324 10 1 DBCF [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(=O)[nH]cnc32)[C@@H](F)[C@@H]1O 73161176 OGBVLDBUIBYRKU-JRPBRRGXSA-N 310.245 -0.049 10 1 DBCF C[C@@](O)(C(=O)O)[C@H](O)CNC(=O)C=Cc1ccc(O)c(O)c1 2356786191 ZHWXAOZKNCMTES-RISCZKNCSA-N 311.290 -0.576 10 1 DBCF COc1cc(O)c2c(c1)C(=O)[C@@H]1[C@H](C[C@H](O)[C@@](C)(O)[C@H]1O)C2=O 2356723002 WUYKSAOSAAJMEW-PXYZHHLCSA-N 322.313 -0.111 10 1 DBCF C[C@@](O)(C(=O)O)[C@H](O)CNC(=O)/C=C/c1ccc(O)c(O)c1 13351218 ZHWXAOZKNCMTES-HTDMEAKDSA-N 311.290 -0.576 10 1 DBCF COC(=O)c1cn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)nn1 1857770852 AYFXLEBISBKJPP-XZMZPDFPSA-N 302.222 -0.709 10 1 DBCF C[C@]1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-] 6499874 HZBYASIGWIEKSG-JZISLWQYSA-N 319.705 -0.360 10 1 DBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356673871 PSYRONNZYLYIOG-GHYVTOPFSA-N 312.274 -0.907 10 1 DBCF COC(=O)[C@@H](O)[C@@](O)(Cc1ccc(O)c(O)c1)C(=O)OC 15219230 QHQANDJGWIVAAC-MFKMUULPSA-N 300.263 -0.922 10 1 DBCF endogenous,in-man Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)CN)O2)c(=O)[nH]c1=O 40639997 MCURMANBEORIFL-VGMNWLOBSA-N 324.297 -0.687 10 1 DBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCO)c1=O 38154488 CSDPGDMVFZGRDF-KXUCPTDWSA-N 311.298 -0.731 10 1 DBCF COc1cc(O)c2c(c1)C(=O)[C@@H]1[C@H](C[C@H](O)[C@](C)(O)[C@@H]1O)C2=O 2356723001 WUYKSAOSAAJMEW-NINTVQGLSA-N 322.313 -0.111 10 1 DBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CN)O2)c(=O)[nH]c1=O 28234748 MCURMANBEORIFL-IWSPIJDZSA-N 324.297 -0.687 10 1 DBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CN)O2)c(=O)[nH]c1=O 28234759 MCURMANBEORIFL-DJLDLDEBSA-N 324.297 -0.687 10 1 DBCF CO[C@@H]1[C@@H]2OCO[C@H](N=NN)[C@@H]2O[C@@H](C[C@H](O)CO)C1(C)C 2356816024 SGRUVCHDJWPRRW-UFFGRJIKSA-N 319.358 -0.437 10 1 DBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCO)c1=O 38154486 CSDPGDMVFZGRDF-LPEHRKFASA-N 311.298 -0.731 10 1 DBCF C[C@]1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-] 6499833 HZBYASIGWIEKSG-DUXGTMBRSA-N 319.705 -0.360 10 1 DBCF CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O 2356286577 GRFJTTGZYWWIHE-WXHSDQCUSA-N 316.379 -0.841 10 1 DBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C[C@@H]2CO2)c1=O 38155791 VXSOMEACKFVTFQ-RCWTZXSCSA-N 323.309 -0.324 10 1 DBCF N[C@@H](Cc1ccc(O)c(O)c1SC[C@H](N)C(=O)O)C(=O)O 6091742 IAGPESOLVJAEAG-BQBZGAKWSA-N 316.335 -0.444 10 1 DBCF biogenic,in-vitro Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C[C@H]2CO2)c1=O 38155792 VXSOMEACKFVTFQ-NAKRPEOUSA-N 323.309 -0.324 10 1 DBCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@H]1O 2356680375 GSDWNXXZRSEFAL-MRLBHPIUSA-N 318.333 -0.201 10 1 DBCF C[C@](O)(C(=O)O)[C@@H](O)COC(=O)C=Cc1ccc(O)c(O)c1 2356609217 RUEPXZDDWQCITK-SMDDNHRTSA-N 312.274 -0.149 10 1 DBCF Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)C(=O)C(=O)[C@H](O)C1=O 962092069 LOTLYHJUYLQNFN-XHDPSFHLSA-N 305.261 -0.874 10 1 DBCF C[C@@](OC(=O)C=Cc1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO 2356383690 VFNQXFLXWICPJF-FZMZJTMJSA-N 312.274 -0.149 10 1 DBCF O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)C/C=C/c1ccc(O)c(O)c1 1772590132 SFDGSWWTJYXOAY-XRBNPDNBSA-N 324.285 -0.763 10 1 DBCF Oc1ccc2cc([C@H](O)C3=CO[C@H](O)[C@H](O)[C@@H]3O)oc2c1O 2356691598 PWVICGLYEWEPFV-FTUHBYGFSA-N 310.258 -0.168 10 1 DBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCO)c1=O 38154487 CSDPGDMVFZGRDF-UTLUCORTSA-N 311.298 -0.731 10 1 DBCF O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 95909978 PSYRONNZYLYIOG-RBBVTJSLSA-N 312.274 -0.907 10 1 DBCF biogenic,in-vitro COC(=N)c1cn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)nn1 1857773322 QWXJNPZRJVCKGF-HMJBSVBGSA-N 301.238 -0.523 10 1 DBCF N#CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 31996799 ZBUCRYGAWXPNSN-NBEYISGCSA-N 308.254 -0.602 10 1 DBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CN)O2)c(=O)[nH]c1=O 28234753 MCURMANBEORIFL-YIZRAAEISA-N 324.297 -0.687 10 1 DBCF [N-]=[N+]=N[C@H]1[C@@H](n2cnc3c(N)nc(F)nc32)O[C@H](CO)[C@@H]1O 27326093 SDUZYYWZYYMSFB-SUNGNLGOSA-N 310.249 -0.523 10 1 DBCF [N-]=[N+]=NC[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H]1O 96901241 HFBDZNBILRXSHF-OAIFWDMCSA-N 321.297 -0.695 10 1 DBCF CC/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 169729374 XTLABZLDOIGMPV-VARVNEAISA-N 323.313 -0.876 10 1 DBCF Oc1ccc2cc([C@H](O)C3=C[C@H](O)[C@H](O)[C@@H](O)O3)oc2c1O 2356801016 QJLSEICYXZAJKT-SVRGLUNHSA-N 310.258 -0.168 10 1 DBCF Nc1ccc(CS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 169315767 VNOKYKUWHBAQKG-NAWOPXAZSA-N 301.364 -0.698 10 1 DBCF [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O 1772648623 HMBYHLWBRBZVQZ-UUOKFMHZSA-N 310.249 -0.523 10 1 DBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCO)c1=O 3797021 CSDPGDMVFZGRDF-IVZWLZJFSA-N 311.298 -0.731 10 1 DBCF Cc1[nH]cnc1CSCCNC1=NCCS(=O)(=O)N1 27550167 ISBFULZXHXHYPC-UHFFFAOYSA-N 303.413 -0.170 10 1 DBCF CN(C)/N=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H]1CO1 13137089 ZAGBBAZLBVIKEV-DZARACRASA-N 307.314 -0.607 10 1 DBCF COC(=O)[C@H](O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)OC 15219238 QHQANDJGWIVAAC-GXFFZTMASA-N 300.263 -0.922 10 1 DBCF endogenous,in-man COC(=O)[C@H](O)[C@@](O)(Cc1ccc(O)c(O)c1)C(=O)OC 15219232 QHQANDJGWIVAAC-GWCFXTLKSA-N 300.263 -0.922 10 1 DBCF endogenous,in-man [N-]=[N+]=NCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 43919925 OBRNFMMUYDCWNR-UHFFFAOYSA-N 308.258 -0.471 10 1 DBCF NCCCN[C@@H](CCCN)C(=O)NCCc1ccc(O)c(O)c1 27428341 AMIIIWICTAQSFG-ZDUSSCGKSA-N 324.425 -0.198 10 1 DBCF N[C@H](CSc1cc(O)c(O)cc1C[C@H](N)C(=O)O)C(=O)O 27736452 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