smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(S(=O)(=O)F)c[nH]1)c1nc[nH]n1 999367223 DBXVEDHGFLRODE-HDBBIHSSSA-N 382.377 -0.034 70 20 GBID C#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1109726078 DSYAAOGZFQFUAY-OSMZGAPFSA-N 382.417 -0.243 70 20 GBID O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(S(=O)(=O)F)c[nH]1)c1nc[nH]n1 1005136420 DBXVEDHGFLRODE-ZOFUNIGCSA-N 382.377 -0.034 70 20 GBID C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](O)[C@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1025698224 HELZWBUZJVIRGJ-STRQVWJDSA-N 389.405 -0.601 70 20 GBID O=C(c1cc(S(=O)(=O)F)c[nH]1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 1346207587 DZGKHXKLTGNDKX-SNVBAGLBSA-N 379.435 -0.382 70 20 GBID C[C@@H]1CC[C@H](C(=O)N[C@@H]2CN(C(=O)c3cc(S(=O)(=O)F)c[nH]3)C[C@@H]2O)O1 970833464 UKHCYFRODPBSSU-WRSRJMLGSA-N 389.405 -0.458 70 20 GBID COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)c1ccc(S(=O)(=O)F)cc1 1338274482 GVKZKFYGIHIWKM-LLVKDONJSA-N 379.387 -0.243 70 20 GBID O=C(N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cnn[nH]1)c1cc(S(=O)(=O)F)c[nH]1 1000527674 RMZNRWPFQKXOEE-FDOIEUKUSA-N 382.377 -0.034 70 20 GBID O=C(CN1CCOCC1)N1CCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)CC1 1123468781 RBKPCXSGVKNARO-UHFFFAOYSA-N 388.421 -0.711 70 20 GBID NS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccc(S(=O)(=O)F)cc2)C1=O 857222933 DNZMZVLZYPMTBP-SNVBAGLBSA-N 379.391 -0.556 70 20 GBID O=C(c1cc(S(=O)(=O)F)c[nH]1)N1C[C@H](O)[C@H](NC(=O)[C@@]23COC[C@@H]2C3)C1 965870157 AXBGGGWGGFIERO-GCWKKWNKSA-N 387.389 -0.989 70 20 GBID O=C1CN(C(=O)Cn2nnc(Cc3cccc(Br)c3)n2)CCN1 159438019 YONGAGRTYINIDP-UHFFFAOYSA-N 379.218 -0.015 70 20 GBID Cn1c(=O)c2c(ncn2C(F)(F)COS(=O)(=O)C(F)(F)F)n(C)c1=O 1327136836 GXSARVIDRPZMFV-UHFFFAOYSA-N 392.262 -0.151 70 20 GBID C[C@@H]1[C@@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CCN1C(=O)[C@H]1C[C@H]1C(N)=O 990016785 ZUTMQTQCQFLXGR-SNXWAXQRSA-N 386.405 -0.487 70 20 GBID Cc1c(C(=O)NNS(=O)(=O)c2cccc(S(=O)(=O)F)c2)nnn1C 848946248 VCFXNBVPZGKYTP-UHFFFAOYSA-N 377.379 -0.595 70 20 GBID CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1337667732 YWJSKEPNHHGJTP-VIFPVBQESA-N 395.434 -0.562 70 20 GBID NS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(S(=O)(=O)F)cc2)C1=O 857222932 DNZMZVLZYPMTBP-JTQLQIEISA-N 379.391 -0.556 70 20 GBID O=C(CN1CCN(Cc2cnc3ccccn23)CC1)N[C@@H]1CCS(=O)(=O)C1 160487828 BDJSFLPVPBCTFG-OAHLLOKOSA-N 391.497 -0.245 70 20 GBID CN1CCN(C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)F)c[nH]3)CC2)CC1 1346459527 LALIUTDZOYRPRA-UHFFFAOYSA-N 387.437 -0.202 70 20 GBID COC(=O)C1(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CCS(=O)(=O)CC1 1262787983 OTNATZPONCIONT-UHFFFAOYSA-N 382.391 -0.477 70 20 GBID O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1nc[nH]n1)c1cc(S(=O)(=O)F)c[nH]1 1006340238 QCRGWFYGYUILOI-ZOFUNIGCSA-N 382.377 -0.034 70 20 GBID O=C(Cc1ccc(S(=O)(=O)F)cc1)NCCn1cnc(-c2nn[nH]n2)n1 1592919636 JGMCUUNMPJCMHI-UHFFFAOYSA-N 380.365 -0.525 70 20 GBID Cn1cnc2c1c(=O)n(CC(=O)NC[C@]1(O)CCc3ccccc31)c(=O)n2C 159364580 USOWUKWUEFQYTP-LJQANCHMSA-N 383.408 -0.616 70 20 GBID Cn1c(=O)c2c(ncn2CCN2CCN(Cc3ccncc3)CC2)n(C)c1=O 161211941 JOGZAMYYQXJCSN-UHFFFAOYSA-N 383.456 -0.354 70 20 GBID C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C[C@H]1O 1025707177 CHPOMQVNAJTTPD-STRQVWJDSA-N 389.405 -0.601 70 20 GBID O=C(NC[C@@H]1CN(Cc2cnn[nH]2)CCCO1)c1cc(S(=O)(=O)F)c[nH]1 1578003689 NFRAJWUWNFWPCX-LLVKDONJSA-N 386.409 -0.188 70 20 GBID Cc1cc(C(=O)NC[C@H](C)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 160161206 BAURAQSIWHTEQU-ZDUSSCGKSA-N 388.472 -0.694 70 20 GBID C[C@@H]1CN(C(=O)[C@H]2C[C@H]2C(N)=O)C[C@H]1NC(=O)c1cc(S(=O)(=O)F)c[nH]1 940341477 OEBSKRFYOPYPFL-ZIYJGFGOSA-N 386.405 -0.629 70 20 GBID C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C[C@@H]1O 970697721 CHPOMQVNAJTTPD-KMLBCRHOSA-N 389.405 -0.601 70 20 GBID CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1337667730 YWJSKEPNHHGJTP-SECBINFHSA-N 395.434 -0.562 70 20 GBID CN(C)C(=O)CN1CCN(C(=O)CN2CCC([C@@H](O)C(F)(F)F)CC2)CC1 161412370 UVARNOVUHFJBGG-MRXNPFEDSA-N 394.438 -0.146 70 20 GBID Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(S(=O)(=O)F)c1)c(=O)n2C 460091768 LEWALDOUZYEFQX-UHFFFAOYSA-N 395.372 -0.269 70 20 GBID Cn1c(=O)c2cc(NC(=O)c3cc(S(=O)(=O)F)c[nH]3)cnc2n(C)c1=O 1337666752 FNIPEMKMAJCYPW-UHFFFAOYSA-N 381.345 -0.129 70 20 GBID CS(=O)(=O)CCN1CCC(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CC1 1351021601 BNBQPYXNDAIDHN-UHFFFAOYSA-N 381.451 -0.088 70 20 GBID CN(C)CCN(C(=O)c1cc(S(=O)(=O)F)c[nH]1)[C@H]1CCS(=O)(=O)C1 1346642938 VXSOHALVFAQNFS-JTQLQIEISA-N 381.451 -0.136 70 20 GBID Cn1c(=O)c2c(ncn2CC(=O)N[C@H]2CCN(c3ccccn3)C2)n(C)c1=O 161441734 SJJMQODREGFUDS-LBPRGKRZSA-N 383.412 -0.776 70 20 GBID O=C(c1cc(S(=O)(=O)F)c[nH]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 1346207586 DZGKHXKLTGNDKX-JTQLQIEISA-N 379.435 -0.382 70 20 GBID CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1346210165 ZQTUFLICWSKBAG-QMMMGPOBSA-N 381.407 -0.952 70 20 GBID O=C(NC1CC1)C(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1 865206014 VVDKHHGHEACTLF-UHFFFAOYSA-N 383.401 -0.092 70 20 GBID CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1346210163 ZQTUFLICWSKBAG-MRVPVSSYSA-N 381.407 -0.952 70 20 GBID Cc1ccc(-c2nnc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)[nH]2)o1 160185693 DQNFUYYZLMVMKS-UHFFFAOYSA-N 384.356 -0.241 70 20 GBID C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](O)[C@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 970678217 HELZWBUZJVIRGJ-KMLBCRHOSA-N 389.405 -0.601 70 20 GBID Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)F)cc2)n(C)c1=O 460091058 JMHIVWIBAWQJCD-UHFFFAOYSA-N 395.372 -0.269 70 20 GBID O=C(c1cc(S(=O)(=O)F)c[nH]1)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 1346797003 UCSUTWVXGARSGT-UHFFFAOYSA-N 391.406 -0.457 70 20 GBID COC(=O)Cn1cnc(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)n1 848947196 ZHRDIIQQUKODQG-UHFFFAOYSA-N 378.363 -0.090 70 20 GBID CN(C)CCN(C(=O)c1cc(S(=O)(=O)F)c[nH]1)[C@@H]1CCS(=O)(=O)C1 1346642939 VXSOHALVFAQNFS-SNVBAGLBSA-N 381.451 -0.136 70 20 GBID C[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)[C@H](NC(=O)c3cc(S(=O)(=O)F)c[nH]3)C2)O1 1025698268 ISCHQAWEWCMUMV-HUXSOILUSA-N 389.405 -0.458 70 20 GBID O=C(N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1nc[nH]n1)c1cc(S(=O)(=O)F)c[nH]1 1000527616 QCRGWFYGYUILOI-HDBBIHSSSA-N 382.377 -0.034 70 20 GBID COC(=O)Cc1nc(NS(=O)(=O)c2cccc(S(=O)(=O)F)c2)n[nH]1 848947891 OXEMTECULFSCIA-UHFFFAOYSA-N 378.363 -0.021 70 20 GBID CN1CCN(S(=O)(=O)N2CCN(Cc3cnc4ccccn34)CC2)CC1 160428160 WZRNBPJVIJETEH-UHFFFAOYSA-N 378.502 -0.056 70 20 GBID O=C(O)[C@@H]1CS(=O)(=O)CCN1C(=O)Cc1ccc(S(=O)(=O)F)cc1 1574669007 NRDGZIAXEVFXMC-NSHDSACASA-N 379.387 -0.403 70 20 GBID O=C(c1cc(S(=O)(=O)F)c[nH]1)N1CCC(O)(CN2CCOCC2)CC1 1351578926 PSDBRFRGHBBOKT-UHFFFAOYSA-N 375.422 -0.028 70 20 GBID O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cc(S(=O)(=O)F)c[nH]1 1263716873 PPBZXLAOBKTYJY-UHFFFAOYSA-N 385.377 -0.020 70 20 GBID O=C(CN1CCN(Cc2cnc3ccccn23)CC1)N[C@H]1CCS(=O)(=O)C1 160487945 BDJSFLPVPBCTFG-HNNXBMFYSA-N 391.497 -0.245 70 20 GBID O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1cc(S(=O)(=O)F)c[nH]1 1520866599 YGCVENHSXBRSCS-NSHDSACASA-N 388.421 -0.664 70 20 GBID C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C[C@H]1NC(=O)[C@H]1C[C@H]1C(N)=O 940330122 HBDDGRWPDYAJMB-ZIYJGFGOSA-N 386.405 -0.629 70 20 GBID O=C(O)C[C@@H]1CS(=O)(=O)CCN1C(=O)Cc1ccc(S(=O)(=O)F)cc1 1601964161 OFYLICSGNAFQFF-LLVKDONJSA-N 393.414 -0.012 70 20 GBID NC(=O)[C@@H]1C[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1000528190 STCLGUPJYYYIKC-IUBQSNSRSA-N 398.416 -0.344 70 20 GBID COCCN(C)CCN1C[C@@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CC1=O 1123727438 MVYAUCWVUKKCDP-NSHDSACASA-N 390.437 -0.418 70 20 GBID O=C(N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(S(=O)(=O)F)c[nH]1)c1cnn[nH]1 998165557 PNFAEUQBTBNABL-FDOIEUKUSA-N 382.377 -0.034 70 20 GBID Cc1cc(S(=O)(=O)F)ccc1C(=O)NCCn1cnc(-c2nn[nH]n2)n1 1592064212 WGGBFTXWHJHGQI-UHFFFAOYSA-N 380.365 -0.145 70 20 GBID COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1ccc(S(=O)(=O)F)cc1 1338274483 GVKZKFYGIHIWKM-NSHDSACASA-N 379.387 -0.243 70 20 GBID CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)c1cc(S(=O)(=O)F)c[nH]1 1349622914 RVMDDMSLIPQPLU-NSHDSACASA-N 391.377 -0.807 70 20 GBID NC(=O)[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(S(=O)(=O)F)c[nH]1 1006324153 JVUOTUDMMCVMEN-HQHREHCSSA-N 398.416 -0.344 70 20 GBID O=C(NC[C@H]1CN(Cc2cnn[nH]2)CCCO1)c1cc(S(=O)(=O)F)c[nH]1 1578003690 NFRAJWUWNFWPCX-NSHDSACASA-N 386.409 -0.188 70 20 GBID Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)F)cc1)c(=O)n2C 460087271 ACBAHYWRNNRRFO-UHFFFAOYSA-N 395.372 -0.269 70 20 GBID CN(C)C(=O)Cn1cnc(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)n1 460092610 JUOPFCZOSGZQPY-UHFFFAOYSA-N 391.406 -0.175 70 20 GBID O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cnn[nH]1)c1cc(S(=O)(=O)F)c[nH]1 1006340317 RMZNRWPFQKXOEE-GMEUVTARSA-N 382.377 -0.034 70 20 GBID CN(C)S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1 1338820124 VCCGCCVTFGJIGM-UHFFFAOYSA-N 379.435 -0.091 70 20 GBID C[C@@H]1[C@@H](NC(=O)[C@H]2C[C@H]2C(N)=O)CCN1C(=O)c1cc(S(=O)(=O)F)c[nH]1 990012890 MPJZTCJUZWMCKX-SNXWAXQRSA-N 386.405 -0.487 70 20 GBID Cn1c(=O)ccn(CC(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1=O 160051893 WUJDHYHPQKCJMM-UHFFFAOYSA-N 382.424 -0.232 70 20 GBID CNC(=O)Cn1cnc(NS(=O)(=O)c2cccc(S(=O)(=O)F)c2)n1 460095608 PEUWHCJXFKLYKD-UHFFFAOYSA-N 377.379 -0.517 70 20 GBID O=C(O)CC1(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CCS(=O)(=O)CC1 1601929452 HJGXKRPYLBKCGN-UHFFFAOYSA-N 382.391 -0.175 70 20 GBID COC(=O)Cc1nc(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)n[nH]1 848947887 OVJOLJLQIDVNBZ-UHFFFAOYSA-N 378.363 -0.021 70 20 GBID O=C(N[C@@H]1CN(C(=O)[C@@]23COC[C@@H]2C3)C[C@H]1O)c1cc(S(=O)(=O)F)c[nH]1 1025699504 DDHLPJNWCFPNRD-DCDNZZDYSA-N 387.389 -0.989 70 20 GBID COCCN(C)CCN1C[C@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CC1=O 1123727437 MVYAUCWVUKKCDP-LLVKDONJSA-N 390.437 -0.418 70 20 GBID COC(=O)CN(CCN1CCOCC1)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1120944148 ICRALDSMZSHWNQ-UHFFFAOYSA-N 377.394 -0.380 70 20 GBID O=C(NCCS(=O)(=O)N1CCSCC1)c1cc(S(=O)(=O)F)c[nH]1 1351021907 FLCJNNWBECYGHL-UHFFFAOYSA-N 385.464 -0.219 70 20 GBID C[C@H](NC(=O)c1cc(S(=O)(=O)F)c[nH]1)C(=O)N1CCS(=O)(=O)CC1 1123523529 DNWWJWRWBAECIP-QMMMGPOBSA-N 381.407 -0.952 70 20 GBID CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1 888059520 ARIQCAMVBBEHAK-UHFFFAOYSA-N 379.435 -0.091 70 20 GBID COc1cc(C(=O)NCCn2cnc(-c3nn[nH]n3)n2)ccc1S(=O)(=O)F 1591514785 WREYESFWGOQNQS-UHFFFAOYSA-N 396.364 -0.445 70 20 GBID CN(CC(C)(C)CN1CCOCC1)C(=O)Cn1cnc2c(cnn2C)c1=O 160095637 YQCRNKPSEGWCIE-UHFFFAOYSA-N 376.461 -0.053 70 20 GBID CN(C)CCNC(=O)Cn1cc(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)cn1 1123524346 QHPCWAGMACOIAM-UHFFFAOYSA-N 386.409 -0.201 70 20 GBID Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CC(C)(C)O)CC3)ccc21 160819764 RGNKNZFSJPYTFP-UHFFFAOYSA-N 382.486 -0.046 70 20 GBID O=C(CCc1ccc(S(=O)(=O)F)cc1)NCCn1cnc(-c2nn[nH]n2)n1 1606530476 AZLSRELBWFTLHD-UHFFFAOYSA-N 394.392 -0.135 70 20 GBID C#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@H]2NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1111032513 DSYAAOGZFQFUAY-QKCSRTOESA-N 382.417 -0.243 70 20 GBID O=C(N[C@@H]1CN(C(=O)[C@@]23COC[C@@H]2C3)C[C@@H]1O)c1cc(S(=O)(=O)F)c[nH]1 970678047 DDHLPJNWCFPNRD-GCWKKWNKSA-N 387.389 -0.989 70 20 GBID COCCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)CC1 1123469542 XXXCVTMQAVNVME-UHFFFAOYSA-N 376.410 -0.807 70 20 GBID O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)c1cc(S(=O)(=O)F)c[nH]1 1346291028 OKTMOFBBEAXQBM-JTQLQIEISA-N 397.450 -0.109 70 20 GBID O=C(O)[C@@H]1CS(=O)(=O)CCN1C(F)(F)COS(=O)(=O)C(F)(F)F 852732453 UNFFBJWBQSLUAO-YFKPBYRVSA-N 391.292 -0.371 70 20 GBID CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)F)cc2)CC1 1121099844 CWRQUVNIURBIHH-UHFFFAOYSA-N 393.462 -0.162 70 20 GBID O=C(NCCN=c1cc[nH]cc1-c1nn[nH]n1)c1cc(S(=O)(=O)F)c[nH]1 1593091045 SOZCISYSHLXWKW-UHFFFAOYSA-N 380.365 -0.488 70 20 GBID O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)CCc1ccc(S(=O)(=O)F)cc1 1574668829 LUKUVGIFDLACPO-GFCCVEGCSA-N 393.414 -0.012 70 20 GBID O=C(NCCNS(=O)(=O)c1cccnc1)c1cc(S(=O)(=O)F)c[nH]1 1262733202 KEYDUVFEZDEUHS-UHFFFAOYSA-N 376.391 -0.224 70 20 GBID CS(=O)(=O)N1CCN(C(=O)NCCCN2C(=O)c3ccccc3C2=O)CC1 217306347 TXYBFEFQVOSNEQ-UHFFFAOYSA-N 394.453 -0.041 70 20 GBID O=C(NCCS(=O)(=O)NC[C@H]1CCCCO1)c1cc(S(=O)(=O)F)c[nH]1 1346291029 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