smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN[C@H](Cc1ccc(O)c(O)c1)C(=O)OC 39096043 IXRBMVTVWKODPQ-MRVPVSSYSA-N 225.244 0.401 10 30 BCCC CO[C@@H]1C=C[C@@](COC(C)=O)(OC)O1 37625520 PNBHKLXBFOBICU-DTWKUNHWSA-N 202.206 0.451 10 30 BCCC O=C(O)[C@@H](O)c1ccc(F)c(O)c1O 39096260 OKHIKQGPFJQQHG-LURJTMIESA-N 202.137 0.355 10 30 BCCC Oc1ccc(CCN2C=NCC2)cc1O 28261097 AKKCKWGGXCQSIW-UHFFFAOYSA-N 206.245 0.984 10 30 BCCC COc1ccc(N(C)CC(=O)O)c(C(=O)O)c1 81208 HGOHYHCCVKWGIB-UHFFFAOYSA-N 239.227 0.914 10 30 BCCC Nc1ccc(OCCCS(=O)(=O)O)cc1 33605037 SJXOKEWEWDWXDS-UHFFFAOYSA-N 231.273 0.926 10 30 BCCC CN(CO)C(=O)Nc1ccc(O)c(O)c1 39097308 CXWSWFBUMCSQET-UHFFFAOYSA-N 212.205 0.511 10 30 BCCC CN1CCOc2ccc(N3CCNCC3)cc21 62531247 FRVXHVRKFHRTBX-UHFFFAOYSA-N 233.315 0.925 10 30 BCCC NC1=C[C@H](c2cccc(O)c2O)OC1=O 100250633 PDRFANGOHVAYQO-MRVPVSSYSA-N 207.185 0.538 10 30 BCCC CCn1nnc(Cc2ccc(N)cc2)n1 39100857 YLJXIFPOXFONOU-UHFFFAOYSA-N 203.249 0.866 10 30 BCCC COC(=O)[C@H]1Cc2cc(O)c(O)cc2CN1 26788093 JVKJKADJNQEXEA-MRVPVSSYSA-N 223.228 0.285 10 30 BCCC C[C@H](Cc1ccc(O)c(O)c1)NC(=O)CN 39098721 LBEFCZATBYHVCG-SSDOTTSWSA-N 224.260 0.104 10 30 BCCC CO[C@H]1C=C[C@](COC(C)=O)(OC)O1 37625517 PNBHKLXBFOBICU-BDAKNGLRSA-N 202.206 0.451 10 30 BCCC C[N+](C)(C)c1ccc(OC[C@H](O)CO)cc1 1851663 SKQIOTQBMNKERT-LLVKDONJSA-N 226.296 0.615 10 30 BCCC CNC(=O)Cn1ccc2cc(N)ccc21 36949965 WMHVVDGGMJYPSW-UHFFFAOYSA-N 203.245 0.970 10 30 BCCC N=C(N)NC1=NC(=O)C(=Cc2ccco2)S1 2265237902 QUCRTDIAQBTBJE-UHFFFAOYSA-N 236.256 0.733 10 30 BCCC C[C@@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-] 101270454 XPHQCGACMYIDJE-ZCFIWIBFSA-N 213.237 0.769 10 30 BCCC CC(=O)C(=O)c1cc(O)cc(O)c1C(=O)O 15121802 QBIABBDGHOTZMI-UHFFFAOYSA-N 224.168 0.568 10 30 BCCC CC1(C)O[C@@H]2C(=O)O[C@H](CN=[N+]=[N-])[C@@H]2O1 59761258 SNEBIDARLBHUDV-SRQIZXRXSA-N 213.193 0.742 10 30 BCCC in-vitro CN(CCS(=O)(=O)O)c1ccc(N)cc1 34725538 RKAWXNGUVJWTHV-UHFFFAOYSA-N 230.289 0.593 10 30 BCCC Cc1cc(C)c(C=C2C(=O)NC(=S)NC2=O)[nH]1 111413 UJVDMYIBTYRCBM-UHFFFAOYSA-N 249.295 0.546 10 30 BCCC CNC[C@H](O)c1cc(O)c(O)cc1F 13807919 DKBXREAGJFVVAP-VIFPVBQESA-N 201.197 0.490 10 30 BCCC C[C@]1(Cc2ccc(O)c(O)c2)NC(=O)NC1=O 6067257 DKUBQWNEJMFLFD-LLVKDONJSA-N 236.227 0.238 10 30 BCCC COCCN(CCN=[N+]=[N-])CCOC 42442924 QEFWGUBOFXEXSJ-UHFFFAOYSA-N 202.258 0.892 10 30 BCCC in-vitro CC1(C)O[C@@H]2[C@H](O1)[C@@](C)(O)O[C@@H]2CN=[N+]=[N-] 65734497 ITMTWRNHTCDZNL-XKBZYTNZSA-N 229.236 0.924 10 30 BCCC in-vitro CS(=O)(=O)Oc1ccc(O)c(O)c1 39096406 WRJAZMKKGCVUAP-UHFFFAOYSA-N 204.203 0.436 10 30 BCCC CC[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O 22058904 BIKJABALNOHOLC-LLVKDONJSA-N 225.244 0.832 10 30 BCCC in-vitro C[N+](C)(C)c1ccc(OC[C@@H](O)CO)cc1 1851666 SKQIOTQBMNKERT-NSHDSACASA-N 226.296 0.615 10 30 BCCC COc1cc(CC(=O)O)c(C(C)=O)c(O)c1O 13307143 VZNCGLFWZZLBMT-UHFFFAOYSA-N 240.211 0.936 10 30 BCCC C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CN 39098719 LBEFCZATBYHVCG-ZETCQYMHSA-N 224.260 0.104 10 30 BCCC O=C(O)CNCc1c(O)ccc2ccc(=O)oc12 230521464 ODHPSICMIFUXJT-UHFFFAOYSA-N 249.222 0.673 10 30 BCCC NC1=C[C@@H](c2cccc(O)c2O)OC1=O 100250629 PDRFANGOHVAYQO-QMMMGPOBSA-N 207.185 0.538 10 30 BCCC NCc1ccc(N2CCNC(=O)C2)cc1 19865395 HHTYQKRMCZUXLU-UHFFFAOYSA-N 205.261 0.082 10 30 BCCC in-vitro Oc1cc2nc3n(c2cc1O)CCNC3 39096441 XJDMQIUUZRMMNN-UHFFFAOYSA-N 205.217 0.551 10 30 BCCC O=C1CCC(=O)N1Cc1ccc(O)c(O)c1 39377045 NFZFTBPDKDLOKT-UHFFFAOYSA-N 221.212 0.747 10 30 BCCC CC1=NN(C)C(=O)/C1=C/c1c(C)nn(C)c1O 91497 UKPZSQALIQQVES-WEVVVXLNSA-N 234.259 0.665 10 30 BCCC CC1(C)O[C@@H]2[C@H](O1)[C@](C)(O)O[C@@H]2CN=[N+]=[N-] 65734495 ITMTWRNHTCDZNL-UTSKPXGSSA-N 229.236 0.924 10 30 BCCC in-vitro CCc1cc(CN)c(O)c(S(C)(=O)=O)c1 39102837 DWXJCYONBQAEQH-UHFFFAOYSA-N 229.301 0.817 10 30 BCCC N=C(NO)N1CCc2cc(O)c(O)cc2C1 39098579 YKTKCVOCOYSOSE-UHFFFAOYSA-N 223.232 0.369 10 30 BCCC COC(=O)C[C@H](O)c1ccc(O)c(O)c1 75621127 UANTXCOQIZBHAA-QMMMGPOBSA-N 212.201 0.694 10 30 BCCC CO[C@@H]1C=C[C@](COC(C)=O)(OC)O1 37625519 PNBHKLXBFOBICU-IUCAKERBSA-N 202.206 0.451 10 30 BCCC CO[C@H]1C=C[C@@](COC(C)=O)(OC)O1 37625518 PNBHKLXBFOBICU-RKDXNWHRSA-N 202.206 0.451 10 30 BCCC CN1CCN(c2ccc(N)cc2)C(=O)C1 83254457 BEGZYSAGQTWLJR-UHFFFAOYSA-N 205.261 0.547 10 30 BCCC NC1=NNC(=O)[C@@H]1/N=N/c1ccccc1 100071201 KARWINWPVZJLQK-CCDRKZJDSA-N 203.205 0.541 10 30 BCCC CC(=O)N/C(=C/c1ccc(O)c(O)c1)C(=O)O 144315313 YWUBSKUJYNQQSE-XBXARRHUSA-N 237.211 0.659 10 30 BCCC O=C(O)[C@H](O)c1ccc(O)c(O)c1F 39096254 VLCZLUZLNNERKM-ZCFIWIBFSA-N 202.137 0.355 10 30 BCCC O=C(Nc1ncccn1)c1ccc(O)c(O)c1O 39073020 WOHLDRURXBIERL-UHFFFAOYSA-N 247.210 0.846 10 30 BCCC NC1=NNC(=O)[C@H]1/N=N/c1ccccc1 100071203 KARWINWPVZJLQK-LRYPNONWSA-N 203.205 0.541 10 30 BCCC [N-]=[N+]=N[C@@H]1[C@@H](O)CC[C@H]1n1ccc(O)nc1=O 255985421 LJUOGJWJLRLDLR-CHKWXVPMSA-N 237.219 0.324 10 30 BCCC CNS(=O)(=O)Nc1ccc(N)cc1 144343706 IUDLZJSMDPCADS-UHFFFAOYSA-N 201.251 0.145 10 30 BCCC CC[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 12954041 BIKJABALNOHOLC-NSHDSACASA-N 225.244 0.832 10 30 BCCC in-vitro C[C@@]1(Cc2ccc(O)c(O)c2)NC(=O)NC1=O 6032032 DKUBQWNEJMFLFD-NSHDSACASA-N 236.227 0.238 10 30 BCCC CCc1cc(CN)c(O)c(S(N)(=O)=O)c1 39102925 SVROSMKEOYKJOY-UHFFFAOYSA-N 230.289 0.061 10 30 BCCC O=C(O)[C@@H](O)c1ccc(O)c(O)c1F 39096252 VLCZLUZLNNERKM-LURJTMIESA-N 202.137 0.355 10 30 BCCC COC(=O)C[C@@H](O)c1ccc(O)c(O)c1 75621129 UANTXCOQIZBHAA-MRVPVSSYSA-N 212.201 0.694 10 30 BCCC NCCNCCNCc1ccccc1O 22029425 HHBMAADIVDZLKY-UHFFFAOYSA-N 209.293 0.030 10 30 BCCC NC[C@@H](O)c1cc(O)c(O)c(Cl)c1 21950339 DXVOBVFYDMLBMQ-SSDOTTSWSA-N 203.625 0.743 10 30 BCCC Oc1ccc([C@H](O)C2=NCCN2)cc1O 6092126 QXTDBFMUJTXKNQ-VIFPVBQESA-N 208.217 0.133 10 30 BCCC NS(=O)(=O)c1ccc2cc(O)c(O)cc2c1 6092565 HBEICTUAWWEORS-UHFFFAOYSA-N 239.252 0.898 10 30 BCCC NC(=O)c1cc2cc(O)c(O)cc2cn1 6499802 BVRMGHVXNRKAIZ-UHFFFAOYSA-N 204.185 0.745 10 30 BCCC CC(C)(C)OC(=O)NC1(C(=O)C=[N+]=[N-])CC1 2265378644 ZZZMPYKIUFWCTL-UHFFFAOYSA-N 225.248 0.913 10 30 BCCC CNC[C@H](OC(C)=O)c1ccc(O)c(O)c1 39095979 BHFSCODWDJGHLV-NSHDSACASA-N 225.244 0.921 10 30 BCCC CNC[C@@H](O)c1cc(O)c(O)cc1F 11422475 DKBXREAGJFVVAP-SECBINFHSA-N 201.197 0.490 10 30 BCCC Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1O 44710186 UGLVGAQTGSVVNK-UHFFFAOYSA-N 234.189 0.129 10 30 BCCC NC(=O)C(=O)c1c[nH]c2cc(O)c(O)cc12 45805490 OAGOHANVFSQANQ-UHFFFAOYSA-N 220.184 0.247 10 30 BCCC Nc1ccc(OCCOS(=O)(=O)O)cc1 5161894 JRJFJFUPGABGSY-UHFFFAOYSA-N 233.245 0.467 10 30 BCCC Cn1cc(-c2ccc(O)c(O)c2)[nH]c1=O 45803087 ZXHOPALHDHSIAQ-UHFFFAOYSA-N 206.201 0.792 10 30 BCCC [N-]=[N+]=N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 96331722 KNFANDBQTUNRSM-BYPYZUCNSA-N 210.153 0.863 10 30 BCCC COC(=O)C(=O)C(=O)Cc1ccccc1 2265384482 JKXHOEUASUXMKR-UHFFFAOYSA-N 206.197 0.540 10 30 BCCC NCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 34578131 CVKBCPIQGHWCJG-UHFFFAOYSA-N 212.161 0.147 10 30 BCCC CN(CC(=O)C=[N+]=[N-])C(=O)OC(C)(C)C 2265378613 HZZOXESZIPEHBI-UHFFFAOYSA-N 213.237 0.723 10 30 BCCC CN(C)c1ccc(C=C2NC(=O)CNC2=O)cc1 2265279215 NJOBTQSARDZBCE-UHFFFAOYSA-N 245.282 0.340 10 30 BCCC Oc1cc2c(cc1O)[C@H]1CNC[C@@H]1CO2 39096642 AUAOVLWZPCRQDQ-SVRRBLITSA-N 207.229 0.793 10 30 BCCC O=C(O)CN(CC(=O)O)Cc1ccccc1O 5847117 WEEDGRHKIMNHJA-UHFFFAOYSA-N 239.227 0.363 10 30 BCCC Nc1ccc(O)c(CN2CCOCC2)c1 31937899 SEMWVZDOPKFQFT-UHFFFAOYSA-N 208.261 0.807 10 30 BCCC in-vitro Cc1cc(C)c(C=C2C(=O)NC(=O)NC2=O)[nH]1 3467286 FSOARWTYBYXLSR-UHFFFAOYSA-N 233.227 0.381 10 30 BCCC O=C(O)[C@H](O)c1ccc(F)c(O)c1O 39096262 OKHIKQGPFJQQHG-ZCFIWIBFSA-N 202.137 0.355 10 30 BCCC O=C(O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1 4963589 VIISNFKYOKHEAI-UHFFFAOYSA-N 249.182 0.772 10 30 BCCC CC(=O)NCCNCc1c(O)cccc1O 39098803 GBHIDJIAJHBXJU-UHFFFAOYSA-N 224.260 0.324 10 30 BCCC NC[C@H](O)c1cc(O)c(O)c(Cl)c1 21950341 DXVOBVFYDMLBMQ-ZETCQYMHSA-N 203.625 0.743 10 30 BCCC