smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCCN1C(=O)/C(=C\N[C@H]2CCS(=O)(=O)C2)C(=O)NC1=S 1322594942 LUMWRPPOJQVGEH-HWPCKVLBSA-N 347.418 -1.463 10 20 EACD Cn1nnc2c(N3CC=C(CCNC(=O)C(N)=O)CC3)ncnc21 1089862151 OBPHGORKWYSHOE-UHFFFAOYSA-N 330.352 -1.114 10 20 EACD COc1cc(C(=O)NC2CN(C(=O)Cn3ncnn3)C2)cc(OC)n1 996368299 KTCQUCBODNSMGM-UHFFFAOYSA-N 347.335 -1.274 10 20 EACD COc1ccc(-n2nnnc2CN[C@H]2CCN(C(=O)C(N)=O)C2)cc1 1019313283 MWEVGJRJYRKARC-JTQLQIEISA-N 345.363 -1.153 10 20 EACD NC(=O)NCC(=O)N1CC2(CCCN2C(=O)c2cc(O)nc(O)c2)C1 1843251534 HUVBCKVRANDNAZ-UHFFFAOYSA-N 349.347 -1.022 10 20 EACD NC(=O)NCC(=O)NCCC1=CCN(c2ccc3nnnn3n2)CC1 1089804731 SCELZTGCBDBBFN-UHFFFAOYSA-N 345.367 -1.170 10 20 EACD COC[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1O)C(N)=O 760889614 NTSMNPXSPZJNGR-VIFPVBQESA-N 331.350 -1.006 10 20 EACD COC[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1O)C(N)=O 760889589 NTSMNPXSPZJNGR-SECBINFHSA-N 331.350 -1.006 10 20 EACD COc1ccc(-n2nnnc2CN2CC[C@H]2CNC(=O)C(N)=O)cc1 1754493530 XIPAUFZSLOSUGU-NSHDSACASA-N 345.363 -1.153 10 20 EACD NC(=O)N=Nc1ccc(C(=O)N2C[C@H](O)[C@H](NC(=O)C(N)=O)C2)cc1 970208942 VAIDOIVYILJWCN-ZJUUUORDSA-N 348.319 -1.364 10 20 EACD CNC(=O)[C@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 788187235 XXLAEJMLJVTYAB-SNVBAGLBSA-N 331.350 -1.400 10 20 EACD COc1ccc(-n2nnnc2CN[C@@H]2CCN(C(=O)C(N)=O)C2)cc1 969784184 MWEVGJRJYRKARC-SNVBAGLBSA-N 345.363 -1.153 10 20 EACD COc1ccc(-n2nnnc2CN2CC[C@H](NC(=O)C(N)=O)C2)cc1 1015641135 ZEGPGQQOJSUXTQ-JTQLQIEISA-N 345.363 -1.153 10 20 EACD CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCS(N)(=O)=O)c1 919814746 PFKHZYBVZSNKAU-UHFFFAOYSA-N 337.379 -1.218 10 20 EACD COc1ccc(-n2nnnc2CNCCCNC(=O)C(N)=O)cc1 1165618881 FRMDKSDHPDCYIH-UHFFFAOYSA-N 333.352 -1.248 10 20 EACD NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)c1)C2 1795524589 QHVNFAKXFKMKQO-WDAIWFPHSA-N 336.348 -1.345 10 20 EACD O=C1NC(=S)NC(=O)C1=CNNc1ccc(-n2ccnc2)nn1 794701673 WGFHEKCXTWLWKJ-UHFFFAOYSA-N 330.333 -1.006 10 20 EACD O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C1(O)CNC1 852860042 IHEYEMNAMNJRJI-UHFFFAOYSA-N 339.417 -1.128 10 20 EACD COc1ccc(-n2nnnc2CN2CCN(C(=O)C(N)=O)CC2)cc1 949973485 LPMLBWWDSIKCLR-UHFFFAOYSA-N 345.363 -1.200 10 20 EACD NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)c1 1796138295 SSLLAYLRDAQIRW-WDAIWFPHSA-N 336.348 -1.345 10 20 EACD NC(=O)N=Nc1ccc(C(=O)NCC2(O)CN(C(=O)C(N)=O)C2)cc1 1043560331 VVOUEJFVTLUHBL-UHFFFAOYSA-N 348.319 -1.363 10 20 EACD CS(=O)(=O)Nc1ccc(O)c(C(=O)NCC(=O)NCCO)c1 769996609 FFGFEDQPKKWUFV-UHFFFAOYSA-N 331.350 -1.398 10 20 EACD COc1ccc(-n2nnnc2CN2CC(N(C)C(=O)C(N)=O)C2)cc1 1043715057 SMHBQGAYPZABLD-UHFFFAOYSA-N 345.363 -1.201 10 20 EACD COc1ccc(-n2nnnc2CNCCNC(=O)CNC(N)=O)cc1 1123234792 AVUMZZYZDOPQLL-UHFFFAOYSA-N 348.367 -1.455 10 20 EACD COc1ccc(-n2nnnc2CN[C@H]2C[C@H](NC(=O)C(N)=O)C2)cc1 1020534031 TWWICRSFSYQUSK-MGCOHNPYSA-N 345.363 -1.107 10 20 EACD NC(=O)N=Nc1ccc(C(=O)N[C@@H]2CN(C(=O)C(N)=O)C[C@H]2O)cc1 1024287005 BEAKJLVBGOBPIT-NXEZZACHSA-N 348.319 -1.364 10 20 EACD NC(=O)N=Nc1ccc(C(=O)N2CC(O)(CNC(=O)C(N)=O)C2)cc1 1045504227 KMORCRMCBJPPLU-UHFFFAOYSA-N 348.319 -1.363 10 20 EACD NC(=O)NCC(=O)NCCC1=CCN(c2nccn3nnnc23)CC1 1089804603 OJOFPNGHLBYDIQ-UHFFFAOYSA-N 345.367 -1.170 10 20 EACD COc1cc(C(=O)NC2CN(C(=O)c3nnn(C)n3)C2)cc(OC)n1 996367812 FSQSKLSWMGEKAD-UHFFFAOYSA-N 347.335 -1.123 10 20 EACD COCCN1C(=O)/C(=C\N[C@@H]2CCS(=O)(=O)C2)C(=O)NC1=S 1322594944 LUMWRPPOJQVGEH-WSQKDGNHSA-N 347.418 -1.463 10 20 EACD CNC(=O)[C@@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 788187231 XXLAEJMLJVTYAB-JTQLQIEISA-N 331.350 -1.400 10 20 EACD COc1cc(C(=O)NC2CN(C(=O)Cn3cnnn3)C2)cc(OC)n1 996368261 JYBIZXJLLIHJDG-UHFFFAOYSA-N 347.335 -1.274 10 20 EACD NC(=O)N=Nc1ccc(C(=O)N2C[C@@H](O)[C@H](NC(=O)C(N)=O)C2)cc1 1025386138 VAIDOIVYILJWCN-NXEZZACHSA-N 348.319 -1.364 10 20 EACD NC(=O)C(=O)NCCC1=CCN(c2ccc(-c3nn[nH]n3)nn2)CC1 1592713239 PHANIEFOYVDJBD-UHFFFAOYSA-N 343.351 -1.215 10 20 EACD COc1cc(C(=O)NC2CN(C(=O)[C@@H]3CNC(=O)N3)C2)cc(OC)n1 996369693 ZBFKDEXFGYXNOF-JTQLQIEISA-N 349.347 -1.279 10 20 EACD COCCN1C(=O)/C(=C/N[C@@H]2CCS(=O)(=O)C2)C(=O)NC1=S 1322594941 LUMWRPPOJQVGEH-GTUWVTDSSA-N 347.418 -1.463 10 20 EACD NC(=O)C(=O)NCCC1=CCN(c2ccnc(-c3nn[nH]n3)n2)CC1 1592712584 GAPJUIGOOSERSR-UHFFFAOYSA-N 343.351 -1.215 10 20 EACD CN1C(=O)C(=CNNc2nc(O)c3cnn(C)c3n2)C(=O)N(C)C1=O 769784490 XFBYVDJWXBOIBO-UHFFFAOYSA-N 346.307 -1.080 10 20 EACD COCCN1C(=O)/C(=C/N[C@H]2CCS(=O)(=O)C2)C(=O)NC1=S 1322594940 LUMWRPPOJQVGEH-CYXIBPNKSA-N 347.418 -1.463 10 20 EACD CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCOCC(N)=O)c1 771041914 WFYDVNWHCMANCY-UHFFFAOYSA-N 331.350 -1.005 10 20 EACD COc1ccc(-n2nnnc2CN[C@H]2C[C@@H](NC(=O)C(N)=O)C2)cc1 1022636185 TWWICRSFSYQUSK-AOOOYVTPSA-N 345.363 -1.107 10 20 EACD N=C(N)NCC(=O)N1CCCC12CN(C(=O)c1cc(O)nc(O)c1)C2 1842883152 RZXIYGWQXXDIRO-UHFFFAOYSA-N 348.363 -1.207 10 20 EACD NC(=O)NCC(=O)N1CCCC12CN(C(=O)c1cc(O)nc(O)c1)C2 1847105431 UBVLGDMMWARKMN-UHFFFAOYSA-N 349.347 -1.022 10 20 EACD NC[C@H](N)C(=O)N1CC2(CCCN2C(=O)c2cc(O)nc(O)c2)C1 1843249796 AIQJJSYHJMVGQC-JTQLQIEISA-N 335.364 -1.404 10 20 EACD NC[C@H](N)C(=O)N1CCCC12CN(C(=O)c1cc(O)nc(O)c1)C2 1843349251 JBJOECZPBLKODE-JTQLQIEISA-N 335.364 -1.404 10 20 EACD NC(=O)N=Nc1ccc(C(=O)N[C@@H]2CN(C(=O)C(N)=O)C[C@@H]2O)cc1 967584130 BEAKJLVBGOBPIT-ZJUUUORDSA-N 348.319 -1.364 10 20 EACD COc1ccc(-n2nnnc2CNCCNC(=O)CC(N)=O)cc1 1125084941 OPUUJYZYBGVWCB-UHFFFAOYSA-N 333.352 -1.248 10 20 EACD COc1ccc(-n2nnnc2CN2CC[C@@H]2CNC(=O)C(N)=O)cc1 1754493529 XIPAUFZSLOSUGU-LLVKDONJSA-N 345.363 -1.153 10 20 EACD COc1cc(C(=O)NC2CN(C(=O)[C@H]3CNC(=O)N3)C2)cc(OC)n1 996369695 ZBFKDEXFGYXNOF-SNVBAGLBSA-N 349.347 -1.279 10 20 EACD NC(=O)NC(=O)CN(CC(=O)NC(N)=O)c1ccc2c(c1)CCO2 31465934 MWBGUEVIJORWAN-UHFFFAOYSA-N 335.320 -1.182 10 20 EACD COc1ccc(-n2nnnc2CN2CC[C@@H](NC(=O)C(N)=O)C2)cc1 1015641136 ZEGPGQQOJSUXTQ-SNVBAGLBSA-N 345.363 -1.153 10 20 EACD NC(=O)C(=O)NCCC1=CCN(c2cncc(-c3nn[nH]n3)n2)CC1 1581886849 JYILSDGWTMKGBM-UHFFFAOYSA-N 343.351 -1.215 10 20 EACD N=C(N)NCC(=O)N1CC2(CCCN2C(=O)c2cc(O)nc(O)c2)C1 1843249593 CANKTPCUCNBVAL-UHFFFAOYSA-N 348.363 -1.207 10 20 EACD COc1ccc(-n2nnnc2CN2CC(NC(=O)C(N)=O)C2)cc1 1030882901 PZYJPPLMUHCQDM-UHFFFAOYSA-N 331.336 -1.543 10 20 EACD