smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](C(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1)n1nc(-n2cccn2)ccc1=O 218642652 HLXOQUYKEZPLPS-OAHLLOKOSA-N 447.463 -0.291 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](CC(=O)NC2CN(S(=O)(=O)F)C2)C1 2284151865 VGCGUEDCMDJJCZ-LLVKDONJSA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1)C1CS(=O)(=O)C1 2287071705 JJHVPCWVYVIOOX-MNOVXSKESA-N 429.492 -0.671 70 10 IBIE CC(C)(C)OC(=O)N1CC(C(=O)N2CCN(S(=O)(=O)F)CC2)(S(C)(=O)=O)C1 2379867842 ZNICCSGIOOOZRN-UHFFFAOYSA-N 429.492 -0.621 70 10 IBIE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCC2CN(S(=O)(=O)F)C2)CCS(=O)(=O)C1 2181138848 GRLMVLRKGFAOQG-AWEZNQCLSA-N 429.492 -0.669 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)C1 2287067469 GVUWKBDGEIODKZ-QWRGUYRKSA-N 429.492 -0.575 70 10 IBIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)Cn1nnc(N2CCOCC2)n1 217926593 PDMSXDUKDLVNMZ-ZFWWWQNUSA-N 434.428 -0.130 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1)C1CS(=O)(=O)C1 2287071701 JJHVPCWVYVIOOX-GHMZBOCLSA-N 429.492 -0.671 70 10 IBIE CC(C)(C)OC(=O)N[C@@]1(C(=O)N2CCN(S(=O)(=O)F)CC2)CCS(=O)(=O)C1 2181139134 JPNHLMKWQISBDA-AWEZNQCLSA-N 429.492 -0.573 70 10 IBIE COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)Cn1nnc(N2CCOCC2)n1 217926673 PDMSXDUKDLVNMZ-DZGCQCFKSA-N 434.428 -0.130 70 10 IBIE Cn1cc(S(=O)(=O)F)c(=NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[nH]1 2360636546 ONNCKOSORRIUGV-MRVPVSSYSA-N 428.464 -0.623 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)C[C@@H]1CC(=O)NC1CN(S(=O)(=O)F)C1 2284154363 YQZXYVMOHMCMTE-NSHDSACASA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)C1 2287067473 GVUWKBDGEIODKZ-WDEREUQCSA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)NC1CCN(S(=O)(=O)F)CC1 2360532732 ULOAJGFSOHKUQM-LLVKDONJSA-N 431.508 -0.281 70 10 IBIE CC(C)(C)OC(=O)N[C@]1(C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)CCS(=O)(=O)C1 2287080709 UQFJQBCQOMALLA-QMTHXVAHSA-N 429.492 -0.527 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCN(S(=O)(=O)F)CC1)C1CS(=O)(=O)C1 2197505214 BLARDNNUVIBYSQ-LLVKDONJSA-N 429.492 -0.717 70 10 IBIE CC(C)(C)OC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)F)CC1)C1CS(=O)(=O)C1 2197505215 BLARDNNUVIBYSQ-NSHDSACASA-N 429.492 -0.717 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2287062670 IOPGNKZGRWVETF-MNOVXSKESA-N 431.508 -0.281 70 10 IBIE C[C@@H](C(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1)n1nc(-n2cccn2)ccc1=O 218642576 HLXOQUYKEZPLPS-HNNXBMFYSA-N 447.463 -0.291 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)NC1CCN(S(=O)(=O)F)CC1 2360532733 ULOAJGFSOHKUQM-NSHDSACASA-N 431.508 -0.281 70 10 IBIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)Cn1nnc(N2CCOCC2)n1 217926826 PDMSXDUKDLVNMZ-UKRRQHHQSA-N 434.428 -0.130 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)C1 2287067466 GVUWKBDGEIODKZ-GHMZBOCLSA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N[C@]1(C(=O)NCC2CN(S(=O)(=O)F)C2)CCS(=O)(=O)C1 2181138849 GRLMVLRKGFAOQG-CQSZACIVSA-N 429.492 -0.669 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)C1 2287067467 GVUWKBDGEIODKZ-MNOVXSKESA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N[C@@]1(C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)CCS(=O)(=O)C1 2287080710 UQFJQBCQOMALLA-YGRLFVJLSA-N 429.492 -0.527 70 10 IBIE Cn1cc(S(=O)(=O)F)c(=NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[nH]1 2360636547 ONNCKOSORRIUGV-QMMMGPOBSA-N 428.464 -0.623 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)F)CC1 2181138541 CHHHOXWJOARWKY-NSHDSACASA-N 431.508 -0.327 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](C(=O)NCC2CN(S(=O)(=O)F)C2)C1 1974055259 OORKOFWBZBIXKN-LLVKDONJSA-N 429.492 -0.717 70 10 IBIE CC(C)(C)OC(=O)N[C@@]1(C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)CCS(=O)(=O)C1 2287080707 UQFJQBCQOMALLA-HZMBPMFUSA-N 429.492 -0.527 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1CCN(S(=O)(=O)F)C1 2287062671 IOPGNKZGRWVETF-QWRGUYRKSA-N 431.508 -0.281 70 10 IBIE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCC1CN(S(=O)(=O)F)C1 2181139804 SDPKLNOOBXNFPL-LLVKDONJSA-N 431.508 -0.423 70 10 IBIE CC(C)(C)OC(=O)N1CC(C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)(S(C)(=O)=O)C1 2379798455 GFMZJJLVTXRKGG-JTQLQIEISA-N 429.492 -0.575 70 10 IBIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC1CN(S(=O)(=O)F)C1 2256746573 FOPUISZMGBEBQZ-HNNXBMFYSA-N 437.446 -0.171 70 10 IBIE CC(C)(C)OC(=O)N1CC(C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)(S(C)(=O)=O)C1 2379798456 GFMZJJLVTXRKGG-SNVBAGLBSA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)N2CCN(S(=O)(=O)F)CC2)C1 1974014741 MEBNSGFYBYXKLO-NSHDSACASA-N 429.492 -0.621 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)C[C@H]1CC(=O)NC1CN(S(=O)(=O)F)C1 2284154362 YQZXYVMOHMCMTE-LLVKDONJSA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N[C@]1(C(=O)N2CCN(S(=O)(=O)F)CC2)CCS(=O)(=O)C1 2181139135 JPNHLMKWQISBDA-CQSZACIVSA-N 429.492 -0.573 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CC(=O)NC2CN(S(=O)(=O)F)C2)C1 2284151870 VGCGUEDCMDJJCZ-NSHDSACASA-N 429.492 -0.575 70 10 IBIE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2287062669 IOPGNKZGRWVETF-GHMZBOCLSA-N 431.508 -0.281 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](C(=O)N[C@H]1CCN(S(=O)(=O)F)C1)C1CS(=O)(=O)C1 2287071708 JJHVPCWVYVIOOX-WDEREUQCSA-N 429.492 -0.671 70 10 IBIE COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)Cn1nnc(N2CCOCC2)n1 217926752 PDMSXDUKDLVNMZ-HIFRSBDPSA-N 434.428 -0.130 70 10 IBIE CC(C)(C)OC(=O)N1CC(C(=O)NCC2CN(S(=O)(=O)F)C2)(S(C)(=O)=O)C1 2379798600 IFJISPQXHSKXCL-UHFFFAOYSA-N 429.492 -0.717 70 10 IBIE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)F)CC1 2181138540 CHHHOXWJOARWKY-LLVKDONJSA-N 431.508 -0.327 70 10 IBIE CC(C)(C)OC(=O)N[C@]1(C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)CCS(=O)(=O)C1 2287080708 UQFJQBCQOMALLA-IINYFYTJSA-N 429.492 -0.527 70 10 IBIE CC(C)(C)OC(=O)N[C@H](C(=O)NCC1CN(S(=O)(=O)F)C1)C1CS(=O)(=O)C1 2197516433 ZFBSXEMMCNYXDR-NSHDSACASA-N 429.492 -0.813 70 10 IBIE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)N[C@H]1CCN(S(=O)(=O)F)C1 2287062672 IOPGNKZGRWVETF-WDEREUQCSA-N 431.508 -0.281 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](C(=O)NCC1CN(S(=O)(=O)F)C1)C1CS(=O)(=O)C1 2197516432 ZFBSXEMMCNYXDR-LLVKDONJSA-N 429.492 -0.813 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](C(=O)N2CCN(S(=O)(=O)F)CC2)C1 1974014740 MEBNSGFYBYXKLO-LLVKDONJSA-N 429.492 -0.621 70 10 IBIE CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H]1CCN(S(=O)(=O)F)C1)C1CS(=O)(=O)C1 2287071707 JJHVPCWVYVIOOX-QWRGUYRKSA-N 429.492 -0.671 70 10 IBIE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)NCC2CN(S(=O)(=O)F)C2)C1 1974055260 OORKOFWBZBIXKN-NSHDSACASA-N 429.492 -0.717 70 10 IBIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC1CN(S(=O)(=O)F)C1 2256746574 FOPUISZMGBEBQZ-OAHLLOKOSA-N 437.446 -0.171 70 10 IBIE O=C(c1cc(=O)n(-c2ccccc2)c(=O)[nH]1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218644581 ZGVCGTAEAVSGNJ-UHFFFAOYSA-N 445.443 -0.141 70 10 IBIE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCC1CN(S(=O)(=O)F)C1 2181139805 SDPKLNOOBXNFPL-NSHDSACASA-N 431.508 -0.423 70 10 IBIE