smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C2)c1 217742953 WBKWUHGZZCSKJP-KBPBESRZSA-N 378.454 0.788 70 40 GCIB CN(CC(=O)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1)S(C)(=O)=O 217845150 AXXLQVYFHZRBQD-LBPRGKRZSA-N 394.457 0.199 70 40 GCIB CN(C)CCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl 216879663 WJIULQWBFLAKJV-UHFFFAOYSA-N 388.921 0.568 70 40 GCIB Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCN(C)CC1 216855411 HVZAWLRGMBOTEV-INIZCTEOSA-N 381.498 0.840 70 40 GCIB COc1cc(C(=O)NC2CCN(C)CC2)c(N(C)S(C)(=O)=O)cc1OC 216843659 QJLUGHCAFBIHIV-UHFFFAOYSA-N 385.486 0.924 70 40 GCIB CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)CC1 216863077 AHHWYMXPXXGPKZ-UHFFFAOYSA-N 394.541 0.709 70 40 GCIB CN(C)CCCNC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 216886751 JZGJUSITAVRXCA-UHFFFAOYSA-N 382.530 0.445 70 40 GCIB Cn1cc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(F)cc3)CC2)cn1 217966776 MVFDOOCAJPEXMV-UHFFFAOYSA-N 396.444 0.861 70 40 GCIB COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCN(C)CC2)cc1OC 216807306 GFJCLDJEHWYDMZ-UHFFFAOYSA-N 385.486 0.535 70 40 GCIB CCOCCCNC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 216884987 KNEBLXLLUJNCGB-UHFFFAOYSA-N 383.514 0.920 70 40 GCIB CCOc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(C)(=O)=O 218257159 PXKIHESHDIBZNZ-UHFFFAOYSA-N 399.513 0.690 70 40 GCIB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC[C@H]1CCCO1 216861843 COIRCSJSIHMBAS-OAHLLOKOSA-N 381.498 0.840 70 40 GCIB CN1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 216832762 VCXJVHJWIOBREF-UHFFFAOYSA-N 397.497 0.297 70 40 GCIB Cn1cnc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)c1 217854122 ZYLCRNKRRMKYLI-LBPRGKRZSA-N 389.441 0.904 70 40 GCIB COc1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1S(=O)(=O)N1CCOCC1 216911505 UKLGPVRRGLLQRQ-AWEZNQCLSA-N 397.497 0.996 70 40 GCIB COc1ccc(NC(=O)C2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1 216921497 UVAQXWISHPTKKU-UHFFFAOYSA-N 397.497 0.996 70 40 GCIB CCCc1nnsc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1 217968845 GKBOBSDSQCRLOI-UHFFFAOYSA-N 398.514 0.761 70 40 GCIB CN1CCN(CCCNC(=O)CCCN(c2ccccc2)S(C)(=O)=O)CC1 217035573 LPORLMGQCKPZCZ-UHFFFAOYSA-N 396.557 0.987 70 40 GCIB COC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1 217569229 GCEDPOFRSIFCPA-JTQLQIEISA-N 386.451 0.801 70 40 GCIB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CCN(C)CC2)cc1OC 216816760 MPOYMPMPLUAGRF-LBPRGKRZSA-N 385.486 0.581 70 40 GCIB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN(C)C1 216911630 DNPSSBBTQVTIAH-CQSZACIVSA-N 397.497 0.996 70 40 GCIB O=C1CCCC(=O)N1CCS(=O)(=O)Nc1cnn(CC2CCOCC2)c1 218241809 LEELSBAUVDAGLT-UHFFFAOYSA-N 384.458 0.591 70 40 GCIB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(C)[nH]c2ncnn2c1=O 218353071 GJNRIEYWTHJLKY-HNNXBMFYSA-N 383.408 0.559 70 40 GCIB Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)C3CCCCC3)CC2)cn1 217971733 SOYBPTPARHVFAJ-UHFFFAOYSA-N 390.531 0.779 70 40 GCIB Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3noc4c3CCCC4)CC2)cn1 217969605 ISYHFGZDSRVNAQ-UHFFFAOYSA-N 393.469 0.824 70 40 GCIB OCCOCCOCCOCCOCCOCCI 137447318 IGZBQEPZKGWAQO-UHFFFAOYSA-N 392.230 0.497 70 40 GCIB COC(=O)c1ccc(OC)c(S(=O)(=O)NCC[C@H](O)C2CCOCC2)c1 217927707 QJEFSCMPJFRTFA-AWEZNQCLSA-N 387.454 0.938 70 40 GCIB CN1CCC(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 216840845 MKEFDVIAMQRMGE-UHFFFAOYSA-N 395.525 0.851 70 40 GCIB C[C@@H](C(=O)NCCN1CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 218473855 HSXMJZHRRDTRRG-ZDUSSCGKSA-N 389.905 0.943 70 40 GCIB CCNS(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1N1CCN(C)CC1 216795228 SCRNYAUUZNOEHV-UHFFFAOYSA-N 396.513 0.209 70 40 GCIB Cc1ccc(N([C@@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)cc1 218353835 ICGXUKIQRRCTSY-INIZCTEOSA-N 383.514 0.988 70 40 GCIB CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)[C@@H]3CCCC[C@H]3O)c2)CC1 216868097 SAOXHFUDCFCXIK-QZTJIDSGSA-N 395.525 0.998 70 40 GCIB COC(=O)c1sccc1S(=O)(=O)N1CC(N2C(=O)CSC2=O)C1 217749723 YLJDJZWMZLLHEB-UHFFFAOYSA-N 376.437 0.603 70 40 GCIB COC(=O)c1ccc(OC)c(S(=O)(=O)NCC[C@@H](O)C2CCOCC2)c1 217927781 QJEFSCMPJFRTFA-CQSZACIVSA-N 387.454 0.938 70 40 GCIB COc1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1S(=O)(=O)N1CCOCC1 216911479 UKLGPVRRGLLQRQ-CQSZACIVSA-N 397.497 0.996 70 40 GCIB COCCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl 216874420 CKZOMJTYCRYFBH-UHFFFAOYSA-N 375.878 0.652 70 40 GCIB CNS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1N1CCN(C)CC1 216789806 OJFKSXJQUWVOBD-UHFFFAOYSA-N 392.481 0.870 70 40 GCIB Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1 216856883 SIUSKZFZVCUNCB-UHFFFAOYSA-N 380.514 0.319 70 40 GCIB COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCN(C)CC1 216785999 IUWMGNCTDKRGIW-UHFFFAOYSA-N 383.470 0.104 70 40 GCIB Cc1cc(-c2ccncc2)nn1CCNC(=O)N1CCN(S(C)(=O)=O)C1=O 217871032 VIYIAZGWECFTBX-UHFFFAOYSA-N 392.441 0.660 70 40 GCIB CC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C2)c1 217743027 WBKWUHGZZCSKJP-ZIAGYGMSSA-N 378.454 0.788 70 40 GCIB C[C@H](C(=O)NC1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 216945362 FTMGLFVAZGSNCZ-CYBMUJFWSA-N 397.497 0.823 70 40 GCIB CCOc1ccc(N([C@@H](C)C(=O)NCCN2CCOCC2)S(C)(=O)=O)cc1 218293694 GMLMIJODBXPARL-HNNXBMFYSA-N 399.513 0.688 70 40 GCIB COC(=O)c1ccc(S(=O)(=O)N2CC(Oc3cc(C)n(C)c(=O)c3)C2)cc1 217758103 MDKIFKZPWOITIR-UHFFFAOYSA-N 392.433 0.932 70 40 GCIB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCCN(C)C 216864051 NOPYLLQTVAOOPU-UHFFFAOYSA-N 382.530 0.613 70 40 GCIB NC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)nc1 1614994532 ZEZGEDRICDQUIE-UHFFFAOYSA-N 392.412 0.801 70 40 GCIB CCN1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)CC1 216856991 JFCOFXWQTZCNLF-UHFFFAOYSA-N 394.541 0.709 70 40 GCIB CS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)CNC(=O)OCc1ccccc1)C2 217684118 JVAWVAXRQMSOOE-HOTGVXAUSA-N 395.481 0.984 70 40 GCIB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(C)CC1 216921531 BSAWSMVARBXFIQ-UHFFFAOYSA-N 397.497 0.996 70 40 GCIB COc1ccc2nnc(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)n2n1 217586479 DEZFIYQSDHPRQS-UONOGXRCSA-N 394.435 0.873 70 40 GCIB Cc1ccc(N([C@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)cc1 218353924 ICGXUKIQRRCTSY-MRXNPFEDSA-N 383.514 0.988 70 40 GCIB CN(C)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1 216871957 WQGHCIQUCDMPTN-UHFFFAOYSA-N 388.921 0.568 70 40 GCIB O=S(=O)(F)CCN(CCS(=O)(=O)F)S(=O)(=O)c1ccc(F)cc1 100836626 RQWLSMXXQPGEOQ-UHFFFAOYSA-N 395.402 0.415 70 40 GCIB Cc1cc(OC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)cc(=O)n1C 217757530 MPHANQSGVYRINJ-UHFFFAOYSA-N 392.433 0.917 70 40 GCIB O=S(=O)(N1CCOCC1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1 217855036 HKRMLOCTHWEJHN-CYBMUJFWSA-N 394.457 0.358 70 40 GCIB C[C@H](C(=O)NCCCN1CCOCC1)N(c1ccc(F)cc1)S(C)(=O)=O 218455927 HRDYJVMIHYASFF-CQSZACIVSA-N 387.477 0.819 70 40 GCIB O=C(Cn1cnc2ccccc2c1=O)N1Cc2cnc(N3CCOCC3)nc2C1 217614935 UDPUYFNBHIMRFI-UHFFFAOYSA-N 392.419 0.566 70 40 GCIB COC(=O)CS[C@@H]1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1 217569321 GCEDPOFRSIFCPA-SNVBAGLBSA-N 386.451 0.801 70 40 GCIB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)nc[nH]3)cc2)n1 217794019 DELJXYOJTICBGL-UHFFFAOYSA-N 386.393 0.921 70 40 GCIB Cc1noc(C)c1CCC(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218628415 GGCXOZSLHHRSJZ-UHFFFAOYSA-N 382.428 0.944 70 40 GCIB CC[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccccc1)S(C)(=O)=O 217015542 BVQBUDXILXIFLL-SFHVURJKSA-N 396.557 0.985 70 40 GCIB CNS(=O)(=O)c1cc(C(=O)N2CCCCC2)ccc1N1CCN(C)CC1 216792058 GXPRWKQNJFIWEH-UHFFFAOYSA-N 380.514 0.973 70 40 GCIB COC(=O)c1ccc(S(=O)(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)cc1 217789501 PEUQJAMBBNLKIV-NSHDSACASA-N 384.435 0.932 70 40 GCIB Cc1cc2ncc3c(n2n1)CCN(C(=O)C1CCN(S(C)(=O)=O)CC1)C3 217711590 ZDGIEDNSEWAYBJ-UHFFFAOYSA-N 377.470 0.594 70 40 GCIB COC(=O)c1sccc1S(=O)(=O)N1CC(Oc2cc(C)n(C)c(=O)c2)C1 217757779 MCVILJQUJCOPPH-UHFFFAOYSA-N 398.462 0.994 70 40 GCIB O=C(CSc1ccncc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218637242 UWAYBNBEUWSGAC-UHFFFAOYSA-N 382.453 0.893 70 40 GCIB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CCN(C)CC2)cc1OC 216816804 MPOYMPMPLUAGRF-GFCCVEGCSA-N 385.486 0.581 70 40 GCIB CC[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccccc1)S(C)(=O)=O 217015582 BVQBUDXILXIFLL-GOSISDBHSA-N 396.557 0.985 70 40 GCIB O=C(Cn1cnc2ccccc2c1=O)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1 217733908 ZCLBIRVJXBBMRY-HUUCEWRRSA-N 392.415 0.559 70 40 GCIB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CCCN(C)C1 216911660 DNPSSBBTQVTIAH-AWEZNQCLSA-N 397.497 0.996 70 40 GCIB CC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2)c1 217742872 WBKWUHGZZCSKJP-OKILXGFUSA-N 378.454 0.788 70 40 GCIB COc1ccc(N(CC(=O)NC2CCN(C)CC2)S(C)(=O)=O)c(OC)c1 216935520 JHTCIERURKIBIJ-UHFFFAOYSA-N 385.486 0.680 70 40 GCIB O=S(=O)(N1CCOCC1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1 217854976 HKRMLOCTHWEJHN-ZDUSSCGKSA-N 394.457 0.358 70 40 GCIB Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)cn1 217966396 GUTGXJPRKSBAIW-UHFFFAOYSA-N 392.437 0.686 70 40 GCIB NC(=O)c1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)F)c3)CC2)nc1 1614994356 CGOYHOZLRSAVKZ-UHFFFAOYSA-N 392.412 0.801 70 40 GCIB O=C(Cn1c(=O)oc2ccccc21)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1 217724309 BAPSNVNVZLSILB-OKILXGFUSA-N 381.388 0.757 70 40 GCIB CCS(=O)(=O)N(CC(=O)NC1CCN(C)CC1)c1ccc2c(c1)OCCO2 216947581 QTMJSDUTFRMEJZ-UHFFFAOYSA-N 397.497 0.824 70 40 GCIB Cn1cnc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)c1 217854018 ZYLCRNKRRMKYLI-GFCCVEGCSA-N 389.441 0.904 70 40 GCIB CCNS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1N1CCN(C)CC1 216795115 CVZIMVXZVMHIRS-UHFFFAOYSA-N 380.514 0.973 70 40 GCIB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC[C@@H]1CCCO1 216861825 COIRCSJSIHMBAS-HNNXBMFYSA-N 381.498 0.840 70 40 GCIB CCNC(=O)c1cc(S(=O)(=O)NCCCN2CCN(C)CC2)ccc1OC 216949814 CGRQVTOMJGLMHH-UHFFFAOYSA-N 398.529 0.361 70 40 GCIB O=C(Cn1cnc2ccccc2c1=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1 217733754 ZCLBIRVJXBBMRY-GASCZTMLSA-N 392.415 0.559 70 40 GCIB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC[C@@H](O)C2CCOCC2)cc1 217927974 AHSYHICVGPYICI-MRXNPFEDSA-N 396.465 0.796 70 40 GCIB Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)N1CCN(C)CC1 216855433 HVZAWLRGMBOTEV-MRXNPFEDSA-N 381.498 0.840 70 40 GCIB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC[C@H](O)C2CCOCC2)cc1 217927894 AHSYHICVGPYICI-INIZCTEOSA-N 396.465 0.796 70 40 GCIB CC(C)n1cnc(S(=O)(=O)NC2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)c1 217685104 SMRVFCYDISVLTH-YHWZYXNKSA-N 376.504 0.697 70 40 GCIB CN(CC(=O)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1)S(C)(=O)=O 217845054 AXXLQVYFHZRBQD-GFCCVEGCSA-N 394.457 0.199 70 40 GCIB C[C@H](C(=O)NCCN1CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 218473926 HSXMJZHRRDTRRG-CYBMUJFWSA-N 389.905 0.943 70 40 GCIB O=C(Cn1c(=O)oc2ccccc21)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1 217724475 BAPSNVNVZLSILB-ZIAGYGMSSA-N 381.388 0.757 70 40 GCIB O=C(NCCOc1ccccc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218686942 KJHVUCMSLOSEBB-UHFFFAOYSA-N 394.439 0.968 70 40 GCIB Cc1ccc(C(=O)NCCCN(C)C)cc1S(=O)(=O)N1CCN(C)CC1 216857944 SSLZXENWKQPUOS-UHFFFAOYSA-N 382.530 0.613 70 40 GCIB C[C@@H](C(=O)NC1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 216945344 FTMGLFVAZGSNCZ-ZDUSSCGKSA-N 397.497 0.823 70 40 GCIB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1ccc2c(c1)OCO2 218352108 HRLLGFRRYMNYGU-UHFFFAOYSA-N 391.405 0.919 70 40 GCIB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1 217970038 ZEUHOEPWEOLSOV-UHFFFAOYSA-N 398.510 0.814 70 40 GCIB O=C(Cn1c(=O)oc2ccccc21)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1 217724396 BAPSNVNVZLSILB-KBPBESRZSA-N 381.388 0.757 70 40 GCIB COC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)cc1 217789588 PEUQJAMBBNLKIV-LLVKDONJSA-N 384.435 0.932 70 40 GCIB O=C(Cn1cnc2ccccc2c1=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1 217733832 ZCLBIRVJXBBMRY-GJZGRUSLSA-N 392.415 0.559 70 40 GCIB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)N1CCN(C)CC1)=C2C 217031058 ISDBIFCDFXGJRB-UHFFFAOYSA-N 395.481 0.988 70 40 GCIB C[C@@H](C(=O)NCCCN1CCOCC1)N(c1ccc(F)cc1)S(C)(=O)=O 218455848 HRDYJVMIHYASFF-AWEZNQCLSA-N 387.477 0.819 70 40 GCIB CCOc1ccc(N([C@H](C)C(=O)NCCN2CCOCC2)S(C)(=O)=O)cc1 218293733 GMLMIJODBXPARL-OAHLLOKOSA-N 399.513 0.688 70 40 GCIB Cc1noc(C)c1CC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1 217969366 ZJHIVBWDAAZCTR-UHFFFAOYSA-N 381.458 0.491 70 40 GCIB CS(=O)(=O)N1CCC(C(=O)NCCn2ccnc2-c2ccccn2)CC1 217861335 OVLJAGDJDLQAJI-UHFFFAOYSA-N 377.470 0.733 70 40 GCIB Cc1cc(S(N)(=O)=O)ccc1CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1520007476 SAVXVACFTZYGEK-UHFFFAOYSA-N 375.403 0.559 70 40 GCIB COCCNS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 216834127 QXNRHWKQZPEVEQ-UHFFFAOYSA-N 385.486 0.201 70 40 GCIB