smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCC(=O)N2CCOCC2)c1 ZINC000055184448 484424015 /nfs/dbraw/zinc/42/40/15/484424015.db2.gz VUTRJDRAWQEDOK-UHFFFAOYSA-N -1 3 371.415 -0.258 20 10 FBCDHM COCCN1C(=O)C(=CNCCCN2CCOCC2)C(=O)[N-]C1=S ZINC000060861168 484432367 /nfs/dbraw/zinc/43/23/67/484432367.db2.gz ZOPUAGAWHXSVBJ-QXMHVHEDSA-N -1 3 356.448 -0.928 20 10 FBCDHM CCS(=O)(=O)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000069534721 485013123 /nfs/dbraw/zinc/01/31/23/485013123.db2.gz COWRRCUDNURMFR-UHFFFAOYSA-N -1 3 350.418 -0.072 20 10 FBCDHM CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc2c(cc1[O-])OCO2 ZINC000144906175 484084216 /nfs/dbraw/zinc/08/42/16/484084216.db2.gz PJOMEKQUSIDQEF-LLVKDONJSA-N -1 3 356.400 -0.144 20 10 FBCDHM CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cc2c(cc1[O-])OCO2 ZINC000144906384 484083886 /nfs/dbraw/zinc/08/38/86/484083886.db2.gz PJOMEKQUSIDQEF-NSHDSACASA-N -1 3 356.400 -0.144 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCN2C(=O)CNC2=O)c1 ZINC000264534573 484318382 /nfs/dbraw/zinc/31/83/82/484318382.db2.gz YQNXAEBZCAXNMU-UHFFFAOYSA-N -1 3 370.387 -0.565 20 10 FBCDHM COC(=O)CN(CC(=O)N1CCNC(=O)C1)Cc1cc(Cl)ccc1[O-] ZINC000264589529 484322534 /nfs/dbraw/zinc/32/25/34/484322534.db2.gz GCZZPLYKCJSPKL-UHFFFAOYSA-N -1 3 369.805 -0.021 20 10 FBCDHM C[C@H](CS(C)(=O)=O)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000264943785 484343203 /nfs/dbraw/zinc/34/32/03/484343203.db2.gz ASJPJXWZEDPJDF-MRVPVSSYSA-N -1 3 350.418 -0.073 20 10 FBCDHM C[C@@H](CS(C)(=O)=O)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000264943788 484343702 /nfs/dbraw/zinc/34/37/02/484343702.db2.gz ASJPJXWZEDPJDF-QMMMGPOBSA-N -1 3 350.418 -0.073 20 10 FBCDHM CN1CCN(C)[C@H](CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000264948218 484343928 /nfs/dbraw/zinc/34/39/28/484343928.db2.gz SVPVKFFNWDZLBW-GFCCVEGCSA-N -1 3 356.448 -0.261 20 10 FBCDHM CN1CCN(C)[C@@H](CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000264948219 484343295 /nfs/dbraw/zinc/34/32/95/484343295.db2.gz SVPVKFFNWDZLBW-LBPRGKRZSA-N -1 3 356.448 -0.261 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCN2C(=O)CCC2=O)c1 ZINC000265061207 484350147 /nfs/dbraw/zinc/35/01/47/484350147.db2.gz WGWIFULPDQRJJH-UHFFFAOYSA-N -1 3 355.372 -0.358 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCN2C(=O)CNC2=O)c1 ZINC000265096202 484353573 /nfs/dbraw/zinc/35/35/73/484353573.db2.gz VRWCTLZYXALDGK-UHFFFAOYSA-N -1 3 356.360 -0.955 20 10 FBCDHM O=[N+]([O-])c1ccc([O-])c(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000265205699 484357250 /nfs/dbraw/zinc/35/72/50/484357250.db2.gz CDEFYKNOPMFQDJ-KBPBESRZSA-N -1 3 371.415 -0.112 20 10 FBCDHM O=[N+]([O-])c1ccc([O-])c(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000265205702 484357334 /nfs/dbraw/zinc/35/73/34/484357334.db2.gz CDEFYKNOPMFQDJ-KGLIPLIRSA-N -1 3 371.415 -0.112 20 10 FBCDHM O=[N+]([O-])c1ccc([O-])c(CN[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000265205705 484357075 /nfs/dbraw/zinc/35/70/75/484357075.db2.gz CDEFYKNOPMFQDJ-UONOGXRCSA-N -1 3 371.415 -0.112 20 10 FBCDHM O=[N+]([O-])c1ccc([O-])c(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000265205708 484357712 /nfs/dbraw/zinc/35/77/12/484357712.db2.gz CDEFYKNOPMFQDJ-ZIAGYGMSSA-N -1 3 371.415 -0.112 20 10 FBCDHM CNC(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000267231163 484443105 /nfs/dbraw/zinc/44/31/05/484443105.db2.gz PMBYSSYSYIDCTH-UHFFFAOYSA-N -1 3 356.404 -0.139 20 10 FBCDHM CN(CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1[O-] ZINC000267353966 484448169 /nfs/dbraw/zinc/44/81/69/484448169.db2.gz GMALUEHJSDFATP-GFCCVEGCSA-N -1 3 355.416 -0.163 20 10 FBCDHM Cc1ccc(C(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)c([O-])c1O ZINC000267641583 484464933 /nfs/dbraw/zinc/46/49/33/484464933.db2.gz ZECDQEVDKAGUCW-JTQLQIEISA-N -1 3 356.400 -0.218 20 10 FBCDHM Cc1ccc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)c([O-])c1O ZINC000267641589 484464773 /nfs/dbraw/zinc/46/47/73/484464773.db2.gz ZECDQEVDKAGUCW-SNVBAGLBSA-N -1 3 356.400 -0.218 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CC[C@H](C(N)=O)O2)c1 ZINC000268458044 483422369 /nfs/dbraw/zinc/42/23/69/483422369.db2.gz ZJWZQZGEHABODW-BXKDBHETSA-N -1 3 357.388 -0.474 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)c1 ZINC000268458048 483423062 /nfs/dbraw/zinc/42/30/62/483423062.db2.gz ZJWZQZGEHABODW-CABZTGNLSA-N -1 3 357.388 -0.474 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)c1 ZINC000268458050 483422544 /nfs/dbraw/zinc/42/25/44/483422544.db2.gz ZJWZQZGEHABODW-JOYOIKCWSA-N -1 3 357.388 -0.474 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)c1 ZINC000268458052 483423033 /nfs/dbraw/zinc/42/30/33/483423033.db2.gz ZJWZQZGEHABODW-SKDRFNHKSA-N -1 3 357.388 -0.474 20 10 FBCDHM COc1cccc(CNC(=O)C[N-]S(=O)(=O)c2cn(C)cn2)c1O ZINC000269216558 483451151 /nfs/dbraw/zinc/45/11/51/483451151.db2.gz YKSYQOYCQWZXOQ-UHFFFAOYSA-N -1 3 354.388 -0.271 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H]2CN3CCN2CC3)c1 ZINC000269645191 483473392 /nfs/dbraw/zinc/47/33/92/483473392.db2.gz TZSSSLSWHCERCE-GFCCVEGCSA-N -1 3 354.432 -0.507 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CN3CCN2CC3)c1 ZINC000269645196 483473856 /nfs/dbraw/zinc/47/38/56/483473856.db2.gz TZSSSLSWHCERCE-LBPRGKRZSA-N -1 3 354.432 -0.507 20 10 FBCDHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000270750929 483517961 /nfs/dbraw/zinc/51/79/61/483517961.db2.gz UUVZXVIVQXJSPU-LBPRGKRZSA-N -1 3 350.350 -0.123 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCN2CCNC(=O)C2)c1 ZINC000270823918 483522332 /nfs/dbraw/zinc/52/23/32/483522332.db2.gz ZTXJATCRILUHAX-UHFFFAOYSA-N -1 3 370.431 -0.685 20 10 FBCDHM C[C@H](O)C(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000270837330 483522522 /nfs/dbraw/zinc/52/25/22/483522522.db2.gz FGEIFLIPKDJVGS-JTQLQIEISA-N -1 3 371.415 -0.571 20 10 FBCDHM C[C@@H](O)C(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000270837335 483522188 /nfs/dbraw/zinc/52/21/88/483522188.db2.gz FGEIFLIPKDJVGS-SNVBAGLBSA-N -1 3 371.415 -0.571 20 10 FBCDHM COCCN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1=O ZINC000271133750 483535066 /nfs/dbraw/zinc/53/50/66/483535066.db2.gz QDRJWBXBVGRYRY-UHFFFAOYSA-N -1 3 371.415 -0.306 20 10 FBCDHM COC(=O)C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)OC ZINC000271188556 483538704 /nfs/dbraw/zinc/53/87/04/483538704.db2.gz FJGCKGHPVHPDFY-JTQLQIEISA-N -1 3 374.371 -0.402 20 10 FBCDHM COC(=O)C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)OC ZINC000271188560 483537876 /nfs/dbraw/zinc/53/78/76/483537876.db2.gz FJGCKGHPVHPDFY-SNVBAGLBSA-N -1 3 374.371 -0.402 20 10 FBCDHM COC(=O)[C@H]1COCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271217728 483538399 /nfs/dbraw/zinc/53/83/99/483538399.db2.gz BSCICBIWZSCNLJ-LLVKDONJSA-N -1 3 358.372 -0.222 20 10 FBCDHM COC(=O)[C@@H]1COCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271217729 483538051 /nfs/dbraw/zinc/53/80/51/483538051.db2.gz BSCICBIWZSCNLJ-NSHDSACASA-N -1 3 358.372 -0.222 20 10 FBCDHM CN1CCN(CCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000271233574 483539651 /nfs/dbraw/zinc/53/96/51/483539651.db2.gz VNNKOCAYQRFQSP-UHFFFAOYSA-N -1 3 356.448 -0.259 20 10 FBCDHM COCCN(CC(=O)N(C)C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271284691 483541814 /nfs/dbraw/zinc/54/18/14/483541814.db2.gz OLOSBNADCHMODQ-UHFFFAOYSA-N -1 3 373.431 -0.060 20 10 FBCDHM COC(=O)[C@]1(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCOC1 ZINC000271363874 483544369 /nfs/dbraw/zinc/54/43/69/483544369.db2.gz IMYGBKHINQRVPE-AWEZNQCLSA-N -1 3 358.372 -0.174 20 10 FBCDHM COC(=O)[C@@]1(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCOC1 ZINC000271363875 483545221 /nfs/dbraw/zinc/54/52/21/483545221.db2.gz IMYGBKHINQRVPE-CQSZACIVSA-N -1 3 358.372 -0.174 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC(=O)N2CCOCC2)c1 ZINC000271998944 483569051 /nfs/dbraw/zinc/56/90/51/483569051.db2.gz GVYMDXFWURKLMV-UHFFFAOYSA-N -1 3 357.388 -0.648 20 10 FBCDHM Cn1cc([C@@H](CO)NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cn1 ZINC000272313126 483578538 /nfs/dbraw/zinc/57/85/38/483578538.db2.gz IKBHIWNIPCJMQQ-GFCCVEGCSA-N -1 3 354.388 -0.039 20 10 FBCDHM Cn1cc([C@H](CO)NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cn1 ZINC000272313130 483578625 /nfs/dbraw/zinc/57/86/25/483578625.db2.gz IKBHIWNIPCJMQQ-LBPRGKRZSA-N -1 3 354.388 -0.039 20 10 FBCDHM COCCN1C(=O)C(=CNNc2cccc(OC)n2)C(=O)[N-]C1=S ZINC000272420079 483581141 /nfs/dbraw/zinc/58/11/41/483581141.db2.gz QCNBUHNSOZTOKC-HJWRWDBZSA-N -1 3 351.388 -0.220 20 10 FBCDHM COCCNC(=O)CN1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1 ZINC000272679856 483591580 /nfs/dbraw/zinc/59/15/80/483591580.db2.gz RYZDIXGIPMGSPJ-UHFFFAOYSA-N -1 3 351.403 -0.073 20 10 FBCDHM Cc1ccc(C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c([O-])c1O ZINC000272745023 483595305 /nfs/dbraw/zinc/59/53/05/483595305.db2.gz IYVLRHDBCNZROI-JTQLQIEISA-N -1 3 356.400 -0.171 20 10 FBCDHM Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([O-])c1O ZINC000272745031 483595108 /nfs/dbraw/zinc/59/51/08/483595108.db2.gz IYVLRHDBCNZROI-SNVBAGLBSA-N -1 3 356.400 -0.171 20 10 FBCDHM C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C[N-]S(=O)(=O)c1cn(C)cn1 ZINC000274980811 483664501 /nfs/dbraw/zinc/66/45/01/483664501.db2.gz XINYXABTGMAGDJ-JTQLQIEISA-N -1 3 368.415 -0.143 20 10 FBCDHM C[C@H](Cc1ccc(O)c(O)c1)NC(=O)C[N-]S(=O)(=O)c1cn(C)cn1 ZINC000274980812 483664562 /nfs/dbraw/zinc/66/45/62/483664562.db2.gz XINYXABTGMAGDJ-SNVBAGLBSA-N -1 3 368.415 -0.143 20 10 FBCDHM C[C@H](O)CN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000275141186 483667297 /nfs/dbraw/zinc/66/72/97/483667297.db2.gz OEGBHBLGPPOZCW-NSHDSACASA-N -1 3 357.432 -0.098 20 10 FBCDHM C[C@@H](O)CN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000275452641 483674043 /nfs/dbraw/zinc/67/40/43/483674043.db2.gz OEGBHBLGPPOZCW-LLVKDONJSA-N -1 3 357.432 -0.098 20 10 FBCDHM COC(=O)[C@H]1[C@H](O)CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275536599 483675292 /nfs/dbraw/zinc/67/52/92/483675292.db2.gz KRNQVFQMIILAMD-CHWSQXEVSA-N -1 3 372.399 -0.098 20 10 FBCDHM COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275536603 483675090 /nfs/dbraw/zinc/67/50/90/483675090.db2.gz KRNQVFQMIILAMD-OLZOCXBDSA-N -1 3 372.399 -0.098 20 10 FBCDHM COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275536607 483675330 /nfs/dbraw/zinc/67/53/30/483675330.db2.gz KRNQVFQMIILAMD-QWHCGFSZSA-N -1 3 372.399 -0.098 20 10 FBCDHM COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275536610 483675176 /nfs/dbraw/zinc/67/51/76/483675176.db2.gz KRNQVFQMIILAMD-STQMWFEESA-N -1 3 372.399 -0.098 20 10 FBCDHM CNS(=O)(=O)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275920146 483676517 /nfs/dbraw/zinc/67/65/17/483676517.db2.gz UDFQCVCZIGVAEG-UHFFFAOYSA-N -1 3 351.406 -0.957 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CC(C(N)=O)=NO2)c1 ZINC000276665844 483678416 /nfs/dbraw/zinc/67/84/16/483678416.db2.gz UGIKZBBEAPYEJZ-MRVPVSSYSA-N -1 3 356.360 -0.876 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H]2CC(C(N)=O)=NO2)c1 ZINC000276665847 483678376 /nfs/dbraw/zinc/67/83/76/483678376.db2.gz 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CN(CCNS(C)(=O)=O)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001321801797 848680764 /nfs/dbraw/zinc/68/07/64/848680764.db2.gz VJLBWGXFABKDEL-UHFFFAOYSA-N -1 3 365.433 -0.615 20 10 FBCDHM O=C(c1cccc(O)c1[O-])N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 ZINC001322320210 848740809 /nfs/dbraw/zinc/74/08/09/848740809.db2.gz MDNPEYNMJCHSKJ-UHFFFAOYSA-N -1 3 353.360 -0.637 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN3C(=O)NC[C@H]3C2)c1 ZINC001322418297 848746242 /nfs/dbraw/zinc/74/62/42/848746242.db2.gz MIXPMGLCFPVTCW-JTQLQIEISA-N -1 3 354.388 -0.387 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN3C(=O)NC[C@@H]3C2)c1 ZINC001322418301 848746413 /nfs/dbraw/zinc/74/64/13/848746413.db2.gz MIXPMGLCFPVTCW-SNVBAGLBSA-N -1 3 354.388 -0.387 20 10 FBCDHM CN(CCS(C)(=O)=O)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001322425206 848746646 /nfs/dbraw/zinc/74/66/46/848746646.db2.gz UONJPRUMTTXJRJ-UHFFFAOYSA-N -1 3 350.418 -0.120 20 10 FBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1 ZINC001324563203 849057470 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FBCDHM CNC(=O)[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCO1 ZINC001342118813 851200199 /nfs/dbraw/zinc/20/01/99/851200199.db2.gz NUEJVBPCTHPNLW-GFCCVEGCSA-N -1 3 357.388 -0.649 20 10 FBCDHM CNC(=O)[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCO1 ZINC001342118814 851200730 /nfs/dbraw/zinc/20/07/30/851200730.db2.gz NUEJVBPCTHPNLW-LBPRGKRZSA-N -1 3 357.388 -0.649 20 10 FBCDHM