smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NS(=O)(=O)c1cccc(CNS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)c1 1875366794 AXTOJCHSYTVKSK-UHFFFAOYSA-N 408.454 0.471 70 50 HCIA O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCCN1CCOCC1 218160234 LPUFQFPVPIRIBJ-INIZCTEOSA-N 408.886 0.989 70 50 HCIA O=C(Nc1cncc(OS(=O)(=O)F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1C(F)(F)F 1875387486 KCDHDNOBFONKBJ-BDAKNGLRSA-N 406.335 0.836 70 50 HCIA COc1ccc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1CO 217952574 SQUFNCXYICAPFZ-INIZCTEOSA-N 418.446 0.686 70 50 HCIA biogenic O=C(Nc1cncc(OS(=O)(=O)F)c1)[C@@H]1CS(=O)(=O)C[C@H]1C(F)(F)F 1875387489 KCDHDNOBFONKBJ-RKDXNWHRSA-N 406.335 0.836 70 50 HCIA O=C(Nc1cncc(OS(=O)(=O)F)c1)[C@H]1CS(=O)(=O)C[C@@H]1C(F)(F)F 1875387488 KCDHDNOBFONKBJ-IUCAKERBSA-N 406.335 0.836 70 50 HCIA COc1coc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1=O 218496725 KQMSLJFGBPHNPT-GOSISDBHSA-N 400.387 0.773 70 50 HCIA NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)F)cc2)cc1 1354003024 QJYDUOARWBRQNL-UHFFFAOYSA-N 400.453 0.894 70 50 HCIA O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCN1CCOCC1 218328106 MSYDFDAUCODBCV-SFHVURJKSA-N 413.478 0.469 70 50 HCIA CN(C)S(=O)(=O)CCNC(=O)C[C@@H]1NC(=O)N(c2cccc3ccccc23)C1=O 218505901 DZGJGSQKGFRHSY-HNNXBMFYSA-N 418.475 0.662 70 50 HCIA NS(=O)(=O)c1ccc(CNC(=O)C[C@@H]2NC(=O)N(Cc3ccco3)C2=O)cc1 218150989 SDYBIKMMKXFGCN-AWEZNQCLSA-N 406.420 0.054 70 50 HCIA CC(C)S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3ccccc3)C2=O)CC1 218532718 XWOUEXDWZGMIFM-HNNXBMFYSA-N 408.480 0.384 70 50 HCIA COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCN3CCOCC3)CS[C@H]21 218549390 RAZYWIOFBWDOCL-ORAYPTAESA-N 407.492 0.722 70 50 HCIA CCN1CCN(S(=O)(=O)c2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)CC1 217951634 QGUWWGXOTIAQCS-UHFFFAOYSA-N 411.480 0.378 70 50 HCIA biogenic O=S(=O)(O[Sn]OS(=O)(=O)C(F)(F)F)C(F)(F)F 170154233 RBGLVWCAGPITBS-UHFFFAOYSA-L 416.849 0.253 70 50 HCIA CNS(=O)(=O)c1ccc(CNC(=O)NC2CCN(S(=O)(=O)F)CC2)s1 2325890160 CFRIOVAQGTZMRH-UHFFFAOYSA-N 414.506 0.134 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccc(OC)c(OC)c1OC 218255037 VUBRLTBEHUOAOG-LLVKDONJSA-N 407.423 0.842 70 50 HCIA O=c1n(CCCNS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)nc2n1CCCC2 2325885107 VAAYYVZSYSNHSU-UHFFFAOYSA-N 418.472 0.408 70 50 HCIA COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cnn2cccnc12 218345891 GUTWLBXZELCUDK-AWEZNQCLSA-N 414.418 0.915 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccc2c(c1)n(C)c(=O)n2C 218125953 RREBAIRURSVERS-LLVKDONJSA-N 401.423 0.006 70 50 HCIA O=C(Nc1cncc(OS(=O)(=O)F)c1)[C@H]1CS(=O)(=O)C[C@H]1C(F)(F)F 1875387487 KCDHDNOBFONKBJ-DTWKUNHWSA-N 406.335 0.836 70 50 HCIA CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(S(C)(=O)=O)CC1 218360190 FHJZRZLYTZROPG-UHFFFAOYSA-N 414.509 0.117 70 50 HCIA COc1ccc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1O 218096830 FZDHYAUBXHAROT-AWEZNQCLSA-N 404.419 0.899 70 50 HCIA biogenic COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1O 218096905 FZDHYAUBXHAROT-CQSZACIVSA-N 404.419 0.899 70 50 HCIA biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nnnn1-c1ccccc1 218199725 NNZSYRPHOPLXHB-INIZCTEOSA-N 405.418 0.809 70 50 HCIA O=C(c1ccco1)N1CCN(Cc2oc(CN3CCOCC3)cc(=O)c2O)CC1 218300895 UZHQIWFEHSEBRH-UHFFFAOYSA-N 403.435 0.729 70 50 HCIA COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCN3CCOCC3)CS[C@H]21 218549241 RAZYWIOFBWDOCL-BFUOFWGJSA-N 407.492 0.722 70 50 HCIA COc1ccc2c(c1OC)C(=O)N1[C@H]2SC[C@H]1C(=O)NCCN1CCOCC1 218549471 RAZYWIOFBWDOCL-DJJJIMSYSA-N 407.492 0.722 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1cc(OC)c2c(c1)OCCO2 218414354 CYACIGMWZLCCEI-LLVKDONJSA-N 405.407 0.596 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1coc2ccc(OC)cc2c1=O 218270100 GCMGEWLSNVGYKJ-NSHDSACASA-N 415.402 0.931 70 50 HCIA NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)cc1 1875366808 CMAPQJUXRZZQCU-UHFFFAOYSA-N 422.481 0.513 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc(OC)c2c(c1)OCCO2 218414432 CYACIGMWZLCCEI-NSHDSACASA-N 405.407 0.596 70 50 HCIA COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)C(C)C)C2=O)cc1OC 217804667 HQFMXGRJWZYEBP-LSDHHAIUSA-N 407.467 0.690 70 50 HCIA biogenic O=c1cc(CN2CCOCC2)oc(CN2CCn3c(nnc3C(F)(F)F)C2)c1O 218288641 AYUQYZHRZHNXFH-UHFFFAOYSA-N 415.372 0.804 70 50 HCIA CC[C@@H](C)[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)[C@@H]1O 217868976 JOFHZOMLDCBFMW-LLKNDRQVSA-N 423.510 0.872 70 50 HCIA biogenic CSCC[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 217809098 WIRZLCGQXUNMRF-KBPBESRZSA-N 423.491 0.846 70 50 HCIA biogenic CCN1CCC[C@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 218148339 SQXSFDGUUQKPDC-GJZGRUSLSA-N 402.451 0.826 70 50 HCIA COc1cc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)ccc1O 218069748 XIKPSWVFODOWJW-CQSZACIVSA-N 404.419 0.899 70 50 HCIA biogenic COc1coc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1=O 218496651 KQMSLJFGBPHNPT-SFHVURJKSA-N 400.387 0.773 70 50 HCIA COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cnn2cccnc12 218345960 GUTWLBXZELCUDK-CQSZACIVSA-N 414.418 0.915 70 50 HCIA COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)CCSC)C2=O)cc1 217865928 LBLQOPATHLEFQU-HOCLYGCPSA-N 409.508 0.778 70 50 HCIA biogenic O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCS(=O)(=O)C1 218239944 AGQGBTVVZZHZAD-BBRMVZONSA-N 418.475 0.324 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1coc2ccc(OC)cc2c1=O 218270056 GCMGEWLSNVGYKJ-LLVKDONJSA-N 415.402 0.931 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc2c(c1)n(C)c(=O)n2C 218126046 RREBAIRURSVERS-NSHDSACASA-N 401.423 0.006 70 50 HCIA CCN1CCC[C@@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 218148274 SQXSFDGUUQKPDC-CABCVRRESA-N 402.451 0.826 70 50 HCIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(OC)c(OC)c1OC 218255096 VUBRLTBEHUOAOG-NSHDSACASA-N 407.423 0.842 70 50 HCIA COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1CO 217952656 SQUFNCXYICAPFZ-MRXNPFEDSA-N 418.446 0.686 70 50 HCIA biogenic COc1cc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)ccc1O 218069666 XIKPSWVFODOWJW-AWEZNQCLSA-N 404.419 0.899 70 50 HCIA biogenic COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCN3CCOCC3)CS[C@@H]21 218549304 RAZYWIOFBWDOCL-YJYMSZOUSA-N 407.492 0.722 70 50 HCIA COc1ccccc1CCN1C[C@H](C(=O)N2CCN(S(C)(=O)=O)CC2)CC1=O 218254715 YHQBEOKJBVXSEK-MRXNPFEDSA-N 409.508 0.190 70 50 HCIA COc1ccccc1CCN1C[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)CC1=O 218254791 YHQBEOKJBVXSEK-INIZCTEOSA-N 409.508 0.190 70 50 HCIA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 71769521 MRRKYEUMMAEYHG-KSTCHIGDSA-N 416.343 0.089 70 50 HCIA CSCC[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 217905037 OHLRAZJBHLFQDE-STQMWFEESA-N 409.464 0.456 70 50 HCIA biogenic NS(=O)(=O)Cc1cccc(CNC(=O)Cc2ccc(S(=O)(=O)F)cc2)c1 1875387567 NTCMTJDJZDGNNY-UHFFFAOYSA-N 400.453 0.992 70 50 HCIA O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCS(=O)(=O)C1 218239883 AGQGBTVVZZHZAD-CJNGLKHVSA-N 418.475 0.324 70 50 HCIA NS(=O)(=O)c1ccc(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccco3)C2=O)cc1 218139321 FTHGXKKRPJOBPY-HNNXBMFYSA-N 420.447 0.444 70 50 HCIA CC[C@@H](C)[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)[C@H]1O 217869049 JOFHZOMLDCBFMW-WRXMGDCGSA-N 423.510 0.872 70 50 HCIA biogenic CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 71769520 MRRKYEUMMAEYHG-DHGKCCLASA-N 416.343 0.089 70 50 HCIA