smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C(=O)N(C)[C@H](C)[C@H](C)N1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001163828599 850382378 /nfs/dbraw/zinc/38/23/78/850382378.db2.gz NSSPOQNBCDTIHZ-OUAUKWLOSA-N -1 3 369.443 0.843 10 10 FCCEHM CN(C)C(=O)[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC001299321824 866168757 /nfs/dbraw/zinc/16/87/57/866168757.db2.gz OVEAWXXJTWVCIY-JTQLQIEISA-N -1 3 355.416 0.314 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@]3(CCOC3)C2)c1 ZINC000769626515 668144547 /nfs/dbraw/zinc/14/45/47/668144547.db2.gz VZQZMDOLKAQJDV-OAHLLOKOSA-N -1 3 356.400 0.395 10 10 FCCEHM C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@H](C)CN1CCO ZINC000841457856 670562404 /nfs/dbraw/zinc/56/24/04/670562404.db2.gz WKIOJRFMFZUUTL-VXGBXAGGSA-N -1 3 371.459 0.291 10 10 FCCEHM CO[C@H](CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@@H]1CCOC1 ZINC000855211015 671630049 /nfs/dbraw/zinc/63/00/49/671630049.db2.gz PFBCVUHJQNOWSX-QMTHXVAHSA-N -1 3 358.416 0.545 10 10 FCCEHM COC[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C1CCOCC1 ZINC000855289274 671635398 /nfs/dbraw/zinc/63/53/98/671635398.db2.gz KHWXPJAJVBISGK-AWEZNQCLSA-N -1 3 372.443 0.935 10 10 FCCEHM CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000857538682 671730583 /nfs/dbraw/zinc/73/05/83/671730583.db2.gz FPJAEPYVHSOZRW-LBPRGKRZSA-N -1 3 369.443 0.893 10 10 FCCEHM COC(=O)c1ccc([O-])c([C@@H](C)NC2CN(S(=O)(=O)N(C)C)C2)c1 ZINC000858570262 671767589 /nfs/dbraw/zinc/76/75/89/671767589.db2.gz VMLFRFNMXRUTIO-SNVBAGLBSA-N -1 3 357.432 0.320 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2CC(N3CCOCC3)C2)c1 ZINC000862109166 672028049 /nfs/dbraw/zinc/02/80/49/672028049.db2.gz GOSARRXQCVFNIO-UHFFFAOYSA-N -1 3 369.443 0.357 10 10 FCCEHM COC[C@@]1(C)CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCO1 ZINC000863829628 672157607 /nfs/dbraw/zinc/15/76/07/672157607.db2.gz NUZLUEKXUNJOJX-OAHLLOKOSA-N -1 3 358.416 0.641 10 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666505281 /nfs/dbraw/zinc/50/52/81/666505281.db2.gz CYBYTRBDSUGJIN-GFCCVEGCSA-N -1 3 354.428 0.433 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCO[C@@H]2CC2(F)F)c1 ZINC000855608646 671655658 /nfs/dbraw/zinc/65/56/58/671655658.db2.gz KPLYVJXSOBWDGR-LLVKDONJSA-N -1 3 350.343 0.918 10 10 FCCEHM COCCN1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000267141524 229375155 /nfs/dbraw/zinc/37/51/55/229375155.db2.gz HECGOOPJRPTDIV-UHFFFAOYSA-N -1 3 371.459 0.558 10 10 FCCEHM COC(=O)[C@@]1(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCSC1 ZINC000271397654 488519177 /nfs/dbraw/zinc/51/91/77/488519177.db2.gz JPQNYKRATLEZCC-CQSZACIVSA-N -1 3 374.440 0.542 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@]3(CCCOC3)C2)c1 ZINC000285764058 489321157 /nfs/dbraw/zinc/32/11/57/489321157.db2.gz BNXGHMDEOMYNIJ-MRXNPFEDSA-N -1 3 370.427 0.785 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2(CCO)CCOCC2)c1 ZINC000765634498 668010104 /nfs/dbraw/zinc/01/01/04/668010104.db2.gz FRJJOCDWXLPONQ-UHFFFAOYSA-N -1 3 358.416 0.425 10 10 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369.443 0.843 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC(CN3CCOCC3)C2)c1 ZINC000816712503 669973297 /nfs/dbraw/zinc/97/32/97/669973297.db2.gz BNBCWMXMLQBOPU-UHFFFAOYSA-N -1 3 369.443 0.168 10 10 FCCEHM CC(C)(CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@@]1(O)CCOC1 ZINC000844038504 670886646 /nfs/dbraw/zinc/88/66/46/670886646.db2.gz CCQCHPFJBCSGJV-MRXNPFEDSA-N -1 3 372.443 0.671 10 10 FCCEHM CCON(CC)C(=O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000862620688 672055110 /nfs/dbraw/zinc/05/51/10/672055110.db2.gz MJDPEDOOLXQEES-UHFFFAOYSA-N -1 3 359.404 0.294 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2C[C@@H]3CCC[C@]3(CO)C2)c1 ZINC000863227711 672106211 /nfs/dbraw/zinc/10/62/11/672106211.db2.gz RPGFEQGVVHWVKW-MEDUHNTESA-N -1 3 354.428 0.998 10 10 FCCEHM COC[C@]1(C)CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCO1 ZINC000863829627 672157704 /nfs/dbraw/zinc/15/77/04/672157704.db2.gz NUZLUEKXUNJOJX-HNNXBMFYSA-N -1 3 358.416 0.641 10 10 FCCEHM CC[S@](C)(=O)=NS(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC000866581504 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CCNC(=O)N1CC[C@@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000761610014 667892398 /nfs/dbraw/zinc/89/23/98/667892398.db2.gz YCOOUBMYWTYLKJ-LLVKDONJSA-N -1 3 370.431 0.297 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@]2(CCO)CCOC2)c1 ZINC000762576937 667922055 /nfs/dbraw/zinc/92/20/55/667922055.db2.gz UVYGXAFGTBKJDL-HNNXBMFYSA-N -1 3 358.416 0.283 10 10 FCCEHM COc1c([O-])c(CN(C)CCN2CCCS2(=O)=O)ccc1[N+](=O)[O-] ZINC000774910673 668182724 /nfs/dbraw/zinc/18/27/24/668182724.db2.gz AOFBUZRNVVDPRE-UHFFFAOYSA-N -1 3 359.404 0.776 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCO[C@H]2CC2(F)F)c1 ZINC000855608647 671655703 /nfs/dbraw/zinc/65/57/03/671655703.db2.gz KPLYVJXSOBWDGR-NSHDSACASA-N -1 3 350.343 0.918 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@H](C(F)F)C2)c1 ZINC000801421818 675782737 /nfs/dbraw/zinc/78/27/37/675782737.db2.gz GCPGCOZNSILCHL-NSHDSACASA-N -1 3 350.343 0.870 10 10 FCCEHM COCCN(Cc1cc(=O)n2nc(N)[n-]c2n1)c1ccc(OC)c(OC)c1 ZINC000856731954 1209726398 /nfs/dbraw/zinc/72/63/98/1209726398.db2.gz XPELIZSCDIKFDB-UHFFFAOYSA-N -1 3 374.401 0.670 10 10 FCCEHM COC1(OC)CCOC[C@@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001633453318 1282245590 /nfs/dbraw/zinc/24/55/90/1282245590.db2.gz QTASFXFUNDPZEK-ZDUSSCGKSA-N -1 3 374.415 0.272 10 10 FCCEHM COC(=O)[C@@H]1CC[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC001638621370 1282709996 /nfs/dbraw/zinc/70/99/96/1282709996.db2.gz WOJUZJHDMKYLTG-ZJUUUORDSA-N -1 3 356.400 0.835 10 10 FCCEHM O=C(c1cccc(O)c1[O-])N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC001597768962 1286362652 /nfs/dbraw/zinc/36/26/52/1286362652.db2.gz FKUBNTSSHWTANL-NEPJUHHUSA-N -1 3 355.412 0.906 10 10 FCCEHM CS(C)(=O)=NS(=O)(=O)CCNC(=O)NCc1c([O-])cccc1F ZINC001685350021 1292509953 /nfs/dbraw/zinc/50/99/53/1292509953.db2.gz RZBNZKDNEUPMBR-UHFFFAOYSA-N -1 3 367.424 0.388 10 10 FCCEHM NC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC001182511061 851177892 /nfs/dbraw/zinc/17/78/92/851177892.db2.gz VCXBTWNMRPSVFO-LBPRGKRZSA-N -1 3 351.378 0.791 10 10 FCCEHM Cn1c(-c2sc3ncccc3c2[O-])nnc1N1CCO[C@H](C(N)=O)C1 ZINC001263606542 859182367 /nfs/dbraw/zinc/18/23/67/859182367.db2.gz SCVNGHYSQRHWIX-VIFPVBQESA-N -1 3 360.399 0.488 10 10 FCCEHM CN(C)C(=O)[C@@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC001299321825 866168795 /nfs/dbraw/zinc/16/87/95/866168795.db2.gz OVEAWXXJTWVCIY-SNVBAGLBSA-N -1 3 355.416 0.314 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2C[C@@H]3C[C@H](O)CC[C@@H]3C2)c1 ZINC001300777382 866236030 /nfs/dbraw/zinc/23/60/30/866236030.db2.gz VJZREBPYRMWXSL-NTZNESFSSA-N -1 3 354.428 0.997 10 10 FCCEHM CC[C@@H](CO)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000270783611 488518060 /nfs/dbraw/zinc/51/80/60/488518060.db2.gz SYXIAFWEXHZHCY-ZDUSSCGKSA-N -1 3 371.459 0.292 10 10 FCCEHM NS(=O)(=O)c1nc(C(=O)NCc2c([O-])cccc2F)n2ccccc12 ZINC001635366759 1282398475 /nfs/dbraw/zinc/39/84/75/1282398475.db2.gz KUBYKTFVABMXEJ-UHFFFAOYSA-N -1 3 364.358 0.756 10 10 FCCEHM O=C(NCc1c([O-])cccc1F)NC1CCC2(CC1)NC(=O)NC2=O ZINC001686413332 1292928221 /nfs/dbraw/zinc/92/82/21/1292928221.db2.gz JLDFHYKQYYHHID-UHFFFAOYSA-N -1 3 350.350 0.851 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC[C@H](O)C(F)(F)F)c1 ZINC000748417001 836301415 /nfs/dbraw/zinc/30/14/15/836301415.db2.gz ALBJBNHMYJGRHF-JTQLQIEISA-N -1 3 356.322 0.807 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC3=C(CCC(=O)N3)C2)c1 ZINC001328372319 871392698 /nfs/dbraw/zinc/39/26/98/871392698.db2.gz FGMGQBDBWMOURO-UHFFFAOYSA-N -1 3 365.411 0.774 10 10 FCCEHM COc1c([O-])c(CN2CCC[C@]3(C2)NC(=O)NC3=O)ccc1[N+](=O)[O-] ZINC000279164364 488921494 /nfs/dbraw/zinc/92/14/94/488921494.db2.gz AYWIBOOGNOSKMT-OAHLLOKOSA-N -1 3 350.331 0.483 10 10 FCCEHM Cc1ccc(C(=O)NC[C@]2(CO)COCC3(CCC3)N2C)c([O-])c1O ZINC000529749410 490872072 /nfs/dbraw/zinc/87/20/72/490872072.db2.gz AJWMSMOIFNWNAL-SFHVURJKSA-N -1 3 350.415 0.752 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCCN(CCF)C2)c1 ZINC000898490485 665880521 /nfs/dbraw/zinc/88/05/21/665880521.db2.gz IWPNOLPKBGKUFK-LBPRGKRZSA-N -1 3 359.423 0.927 10 10 FCCEHM C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769709613 668149864 /nfs/dbraw/zinc/14/98/64/668149864.db2.gz OOUGIOQEAOSKMY-VHSXEESVSA-N -1 3 355.416 0.490 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCCC[C@@H]2CC(N)=O)c1 ZINC000769738162 668150569 /nfs/dbraw/zinc/15/05/69/668150569.db2.gz NVDFAIVAZKKAFA-LLVKDONJSA-N -1 3 355.416 0.634 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@H](Cn3ccnn3)C2)c1 ZINC000855237545 671631243 /nfs/dbraw/zinc/63/12/43/671631243.db2.gz NNACKNVYJMLFHC-NSHDSACASA-N -1 3 365.415 0.518 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@H](O)C(F)(F)C2)c1 ZINC000855445837 671643280 /nfs/dbraw/zinc/64/32/80/671643280.db2.gz OSDVLZVYWKSJAF-LLVKDONJSA-N -1 3 350.343 0.606 10 10 FCCEHM COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1Cc1cc(Cl)ccc1[O-] ZINC000857058205 671714950 /nfs/dbraw/zinc/71/49/50/671714950.db2.gz OFMMILYQUOTZAP-RYUDHWBXSA-N -1 3 367.789 0.713 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@](O)(C(F)F)C2)c1 ZINC000857524449 671730159 /nfs/dbraw/zinc/73/01/59/671730159.db2.gz JLNURHDYWOFGMB-CYBMUJFWSA-N -1 3 350.343 0.606 10 10 FCCEHM CC(C)(C)[C@@H](O)C[C@H](CO)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000803570228 675938946 /nfs/dbraw/zinc/93/89/46/675938946.db2.gz VQBWXVCLDPQBKN-RISCZKNCSA-N -1 3 374.459 0.652 10 10 FCCEHM COC(=O)[C@@]1(OC)CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000862744260 672076605 /nfs/dbraw/zinc/07/66/05/672076605.db2.gz QGHHXPDMHYUPFB-OAHLLOKOSA-N -1 3 372.399 0.168 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCN(C3CCC3)C2=O)c1 ZINC000863836704 672159603 /nfs/dbraw/zinc/15/96/03/672159603.db2.gz AFBTWIWRNOQAEJ-CYBMUJFWSA-N -1 3 367.427 0.647 10 10 FCCEHM COC(=O)CN(Cc1cc(Cl)ccc1[O-])C[C@H](O)C1(O)CCOCC1 ZINC000929973078 673989055 /nfs/dbraw/zinc/98/90/55/673989055.db2.gz WTBRYHGNBCBMRT-HNNXBMFYSA-N -1 3 373.833 0.923 10 10 FCCEHM Cc1cc(N2CCN(C(=O)c3cccc(O)c3[O-])CC2)n2ncnc2n1 ZINC000790527615 1201090365 /nfs/dbraw/zinc/09/03/65/1201090365.db2.gz HLXPAPUPJMBJJT-UHFFFAOYSA-N -1 3 354.370 0.806 10 10 FCCEHM O=C(NCc1c([O-])cccc1F)[C@H]1Nc2ccccc2S(=O)(=O)N1 ZINC001471975035 1261421497 /nfs/dbraw/zinc/42/14/97/1261421497.db2.gz PWYFCLFVXRZMMI-AWEZNQCLSA-N -1 3 351.359 0.878 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCOC23CCOCC3)c1 ZINC001640277106 1282851156 /nfs/dbraw/zinc/85/11/56/1282851156.db2.gz SPLMFSCWZXWXSE-CQSZACIVSA-N -1 3 370.427 0.832 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@]23CC(=O)N[C@H]2CCCC3)c1 ZINC001606653607 1288425789 /nfs/dbraw/zinc/42/57/89/1288425789.db2.gz FKWJSALBMAXCOS-XJKSGUPXSA-N -1 3 367.427 0.695 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](CO)C[C@@H]2CCCO2)c1 ZINC001652026324 1291255593 /nfs/dbraw/zinc/25/55/93/1291255593.db2.gz SRLGKOAUHCACKI-RYUDHWBXSA-N -1 3 358.416 0.424 10 10 FCCEHM COc1ccc(N2CCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)cc1F ZINC000270925648 488518583 /nfs/dbraw/zinc/51/85/83/488518583.db2.gz SQEMKSAZKLIZDZ-LBPRGKRZSA-N -1 3 350.350 0.081 10 10 FCCEHM 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0.960 10 10 FCCEHM CCN1CCN(c2ccc(CNC(=O)CCc3nnn[n-]3)cc2F)CC1 ZINC000865201965 1209974690 /nfs/dbraw/zinc/97/46/90/1209974690.db2.gz LDIIMYJZSITECZ-UHFFFAOYSA-N -1 3 361.425 0.730 10 10 FCCEHM CCN1CCN(c2ccc(CNC(=O)CCc3nn[n-]n3)cc2F)CC1 ZINC000865201965 1209974694 /nfs/dbraw/zinc/97/46/94/1209974694.db2.gz LDIIMYJZSITECZ-UHFFFAOYSA-N -1 3 361.425 0.730 10 10 FCCEHM O=C(NCc1c([O-])cccc1F)[C@@H]1Nc2ccccc2S(=O)(=O)N1 ZINC001471975036 1261421449 /nfs/dbraw/zinc/42/14/49/1261421449.db2.gz PWYFCLFVXRZMMI-CQSZACIVSA-N -1 3 351.359 0.878 10 10 FCCEHM COC1(OC)CCOC[C@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001633453317 1282245582 /nfs/dbraw/zinc/24/55/82/1282245582.db2.gz QTASFXFUNDPZEK-CYBMUJFWSA-N -1 3 374.415 0.272 10 10 FCCEHM O=C(c1cccc(O)c1[O-])N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC001597768965 1286362155 /nfs/dbraw/zinc/36/21/55/1286362155.db2.gz FKUBNTSSHWTANL-RYUDHWBXSA-N -1 3 355.412 0.906 10 10 FCCEHM CC(=O)c1cc(F)cc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1[O-] ZINC001620519881 1289996416 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0.814 10 10 FCCEHM CC(C)(C)OC(=O)C(=O)N1CCN(C(=O)c2cccc(O)c2[O-])CC1 ZINC001144397581 849519421 /nfs/dbraw/zinc/51/94/21/849519421.db2.gz FTPZFROBTSYQKE-UHFFFAOYSA-N -1 3 350.371 0.724 10 10 FCCEHM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(C(N)=O)c2)cc1 ZINC001323470305 869206496 /nfs/dbraw/zinc/20/64/96/869206496.db2.gz VVDNVOSUZMKKSD-UHFFFAOYSA-N -1 3 369.424 0.958 10 10 FCCEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NCCc1ccc(N)cc1 ZINC000152511005 229183739 /nfs/dbraw/zinc/18/37/39/229183739.db2.gz DWKOGHIIMIUOFA-NSHDSACASA-N -1 3 366.443 0.899 10 10 FCCEHM C[C@@H]1CN(CCO)[C@@H](C)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000841457853 670562289 /nfs/dbraw/zinc/56/22/89/670562289.db2.gz WKIOJRFMFZUUTL-NWDGAFQWSA-N -1 3 371.459 0.291 10 10 FCCEHM CO[C@@H](CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@H]1CCOC1 ZINC000855211013 671630117 /nfs/dbraw/zinc/63/01/17/671630117.db2.gz PFBCVUHJQNOWSX-HZMBPMFUSA-N -1 3 358.416 0.545 10 10 FCCEHM COC(=O)[C@H]1C[C@@H](N(C)C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 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357.363 0.731 10 10 FCCEHM CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CN2CC(=O)[N-]C2=O)cc1 ZINC000265701323 529780347 /nfs/dbraw/zinc/78/03/47/529780347.db2.gz YSSFWICGUHVEDY-MRXNPFEDSA-N -1 3 374.441 0.812 10 10 FCCEHM C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769709615 668149942 /nfs/dbraw/zinc/14/99/42/668149942.db2.gz OOUGIOQEAOSKMY-ZJUUUORDSA-N -1 3 355.416 0.490 10 10 FCCEHM COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1Cc1cc(F)ccc1[O-] ZINC000857056956 671714882 /nfs/dbraw/zinc/71/48/82/671714882.db2.gz JVFLHTGHCQBDFR-RYUDHWBXSA-N -1 3 351.334 0.199 10 10 FCCEHM CN(C)S(=O)(=O)N1CC(NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000858311609 671757824 /nfs/dbraw/zinc/75/78/24/671757824.db2.gz JSDFUBBSHPXVDB-UHFFFAOYSA-N -1 3 364.811 0.534 10 10 FCCEHM CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCc1c([O-])cccc1F ZINC001638862580 1282729193 /nfs/dbraw/zinc/72/91/93/1282729193.db2.gz BZQRVSJRRRUXJM-UHFFFAOYSA-N -1 3 355.366 0.788 10 10 FCCEHM O=C(CNC(=O)c1cccc(O)c1[O-])NCC(=O)NCc1ccccc1 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352.192 0.779 10 10 FCCEHM COC(=O)[C@H]1CS(=O)(=O)CCN1Cc1cc(Cl)cc(OC)c1[O-] ZINC000276750599 533499636 /nfs/dbraw/zinc/49/96/36/533499636.db2.gz KWHSYRVAFRNMDX-LLVKDONJSA-N -1 3 363.819 0.826 10 10 FCCEHM CN(C)c1ccc(CN(C)C(=O)CN2CCC[C@]3(C2)NC(=O)[N-]C3=O)cc1 ZINC000279032799 488912182 /nfs/dbraw/zinc/91/21/82/488912182.db2.gz ICEGLTNOBNUGPA-LJQANCHMSA-N -1 3 373.457 0.385 10 10 FCCEHM COC(=O)[C@H]1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000066143939 488325161 /nfs/dbraw/zinc/32/51/61/488325161.db2.gz ZTDTZDJNSLZPFO-JTQLQIEISA-N -1 3 356.400 0.789 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCc2nnc3n2CCC3)c1 ZINC000769707255 668149881 /nfs/dbraw/zinc/14/98/81/668149881.db2.gz XTIYBDMHDQPFIQ-UHFFFAOYSA-N -1 3 365.415 0.274 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCN(C3CCC3)C2=O)c1 ZINC000863836707 672159563 /nfs/dbraw/zinc/15/95/63/672159563.db2.gz AFBTWIWRNOQAEJ-ZDUSSCGKSA-N -1 3 367.427 0.647 10 10 FCCEHM CN1CCn2nc(C(=O)NCc3c([O-])cccc3F)cc2S1(=O)=O ZINC001471976064 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0.538 10 10 FCCEHM CC(=O)c1cc(F)cc(CN2CCOC[C@H]2CNS(C)(=O)=O)c1[O-] ZINC001329930203 872371430 /nfs/dbraw/zinc/37/14/30/872371430.db2.gz NZKFPKXOLAHURJ-CYBMUJFWSA-N -1 3 360.407 0.484 10 10 FCCEHM CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000270616396 488517718 /nfs/dbraw/zinc/51/77/18/488517718.db2.gz RZUGEVYISQOGKI-HOTGVXAUSA-N -1 3 374.441 0.858 10 10 FCCEHM COc1c([O-])c(CN2CCC[C@H](CS(N)(=O)=O)C2)ccc1[N+](=O)[O-] ZINC000278142076 488802986 /nfs/dbraw/zinc/80/29/86/488802986.db2.gz BDTQEZPWLOBPFH-JTQLQIEISA-N -1 3 359.404 0.810 10 10 FCCEHM C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1=O ZINC000369817539 489279050 /nfs/dbraw/zinc/27/90/50/489279050.db2.gz MYVLFLIGRQTMSY-XWIASGKRSA-N -1 3 367.427 0.503 10 10 FCCEHM CC(=O)N1CC[C@H](CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000816638737 669967611 /nfs/dbraw/zinc/96/76/11/669967611.db2.gz WILUBVAEZXFSOT-LLVKDONJSA-N -1 3 355.416 0.362 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@H](O)C(F)(F)C2)c1 ZINC000855445839 671643259 /nfs/dbraw/zinc/64/32/59/671643259.db2.gz OSDVLZVYWKSJAF-NSHDSACASA-N -1 3 350.343 0.606 10 10 FCCEHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@](O)(C(F)F)C2)c1 ZINC000857524451 671730105 /nfs/dbraw/zinc/73/01/05/671730105.db2.gz JLNURHDYWOFGMB-ZDUSSCGKSA-N -1 3 350.343 0.606 10 10 FCCEHM CC[S@@](C)(=O)=NS(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC000866581503 672283631 /nfs/dbraw/zinc/28/36/31/672283631.db2.gz AIPZEKQHUHRHOF-JOCHJYFZSA-N -1 3 361.489 0.975 10 10 FCCEHM COC(=O)CN(Cc1cc(Cl)ccc1[O-])C[C@@H](O)C1(O)CCOCC1 ZINC000929973079 673989083 /nfs/dbraw/zinc/98/90/83/673989083.db2.gz WTBRYHGNBCBMRT-OAHLLOKOSA-N -1 3 373.833 0.923 10 10 FCCEHM CC(=O)N1CCN(C(=O)CCNC(=O)NCc2c([O-])cccc2F)CC1 ZINC001477969857 1263113690 /nfs/dbraw/zinc/11/36/90/1263113690.db2.gz KKYZAJWWACOLDJ-UHFFFAOYSA-N -1 3 366.393 0.411 10 10 FCCEHM CN(CC(=O)NCc1c([O-])cccc1F)S(=O)(=O)c1cccnc1 ZINC001558454358 1269094923 /nfs/dbraw/zinc/09/49/23/1269094923.db2.gz FNNSJDOUXICAGL-UHFFFAOYSA-N -1 3 353.375 0.863 10 10 FCCEHM Nc1nc(C2CC2)nc(N2CCN(C(=O)c3cccc(O)c3[O-])CC2)n1 ZINC001645706997 1291041118 /nfs/dbraw/zinc/04/11/18/1291041118.db2.gz MHDPGYDZRDQMOC-UHFFFAOYSA-N -1 3 356.386 0.705 10 10 FCCEHM CN(C[C@@H](O)c1cccnc1)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001647563114 1291069506 /nfs/dbraw/zinc/06/95/06/1291069506.db2.gz XDXBAGDQAKGBJK-OAHLLOKOSA-N -1 3 365.411 0.964 10 10 FCCEHM CCc1nccn1CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001651660428 1291232515 /nfs/dbraw/zinc/23/25/15/1291232515.db2.gz NMDKVKHVZMMSRT-UHFFFAOYSA-N -1 3 352.416 0.953 10 10 FCCEHM COCCCOC1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000748420641 836302721 /nfs/dbraw/zinc/30/27/21/836302721.db2.gz YPYWVWCYFPBNBF-UHFFFAOYSA-N -1 3 358.416 0.641 10 10 FCCEHM COc1c([O-])c(CN2CCC[C@@H](CS(N)(=O)=O)C2)ccc1[N+](=O)[O-] ZINC000278142079 488802931 /nfs/dbraw/zinc/80/29/31/488802931.db2.gz BDTQEZPWLOBPFH-SNVBAGLBSA-N -1 3 359.404 0.810 10 10 FCCEHM C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCS1(=O)=O ZINC000738544265 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