smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2ccc3nc(C)n(NC(=O)CNc4ccc(OC)cc4)c(=O)c3c2)cc1 ZINC000001651071 551687868 /nfs/dbraw/zinc/68/78/68/551687868.db2.gz VVFMQFQZTIEHIJ-UHFFFAOYSA-N -1 1 523.571 2.705 40 0 KFABMM N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003942635 552423440 /nfs/dbraw/zinc/42/34/40/552423440.db2.gz JYOUATXRHWNDDW-YRCZKMHPSA-N -1 1 634.733 2.755 40 0 in-vivo KFABMM N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005273546 552496062 /nfs/dbraw/zinc/49/60/62/552496062.db2.gz NJNPEPZWJBIJCK-YDPTYEFTSA-N -1 1 606.723 2.824 40 0 KFABMM CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(F)cc1 ZINC000009694803 553299629 /nfs/dbraw/zinc/29/96/29/553299629.db2.gz ODQBPWGFCMPGLG-UHFFFAOYSA-N -1 1 506.581 2.878 40 0 KFABMM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)cc1Cl ZINC000010324506 553333471 /nfs/dbraw/zinc/33/34/71/553333471.db2.gz BASDQWQBVLCHSG-UHFFFAOYSA-N -1 1 515.057 2.906 40 0 KFABMM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000010328171 553333826 /nfs/dbraw/zinc/33/38/26/553333826.db2.gz VVGOHFGMIVZOEQ-UHFFFAOYSA-N -1 1 501.030 2.598 40 0 KFABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000010331858 553334070 /nfs/dbraw/zinc/33/40/70/553334070.db2.gz NLDYZPCZENFZRS-UHFFFAOYSA-N -1 1 515.057 2.906 40 0 KFABMM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)CC1 ZINC000010366420 553335683 /nfs/dbraw/zinc/33/56/83/553335683.db2.gz OCBZTSUVLIEIMH-UHFFFAOYSA-N -1 1 501.030 2.598 40 0 KFABMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000010369641 553335864 /nfs/dbraw/zinc/33/58/64/553335864.db2.gz XHHMJFUKOLTSEC-UHFFFAOYSA-N -1 1 515.057 2.906 40 0 KFABMM O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000013678503 553483422 /nfs/dbraw/zinc/48/34/22/553483422.db2.gz PADXWEZJWTYERJ-UHFFFAOYSA-N -1 1 501.586 2.761 40 0 KFABMM O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000014155484 553505134 /nfs/dbraw/zinc/50/51/34/553505134.db2.gz OHMGBXSLPZOABV-UHFFFAOYSA-N -1 1 501.586 2.761 40 0 KFABMM CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1)S(C)(=O)=O ZINC000014399828 553515257 /nfs/dbraw/zinc/51/52/57/553515257.db2.gz MWIMVPIXMMBIKB-UHFFFAOYSA-N -1 1 503.602 2.896 40 0 KFABMM COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CSCC(=O)[O-])nc(C)n2)cc1OC ZINC000015672500 1059763396 /nfs/dbraw/zinc/76/33/96/1059763396.db2.gz FFCBDERBXKIESX-UHOSZYNNSA-N -1 1 500.621 2.581 40 0 biogenic,in-vitro KFABMM COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNC(=O)CSCC(=O)[O-])nc(C)n2)cc1OC ZINC000015672500 1059763374 /nfs/dbraw/zinc/76/33/74/1059763374.db2.gz FFCBDERBXKIESX-UHOSZYNNSA-N -1 1 500.621 2.581 40 0 biogenic,in-vitro KFABMM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCCC1 ZINC000020041237 553668866 /nfs/dbraw/zinc/66/88/66/553668866.db2.gz IMGNVWZZLOOJQX-UHFFFAOYSA-N -1 1 516.601 2.928 40 0 KFABMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000020060745 553672381 /nfs/dbraw/zinc/67/23/81/553672381.db2.gz BXMUHXCEVDBGCT-UHFFFAOYSA-N -1 1 519.601 2.909 40 0 KFABMM COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)c1 ZINC000020060912 553673199 /nfs/dbraw/zinc/67/31/99/553673199.db2.gz ANKGRPWVIVQMJY-UHFFFAOYSA-N -1 1 519.601 2.909 40 0 KFABMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)cc1OC ZINC000020060958 553673445 /nfs/dbraw/zinc/67/34/45/553673445.db2.gz IMTUWBWLCPHURH-UHFFFAOYSA-N -1 1 519.601 2.909 40 0 KFABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000020111642 553693926 /nfs/dbraw/zinc/69/39/26/553693926.db2.gz FVMGYOWJFMBYID-MRXNPFEDSA-N -1 1 515.057 2.906 40 0 KFABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000020111644 553693916 /nfs/dbraw/zinc/69/39/16/553693916.db2.gz FVMGYOWJFMBYID-INIZCTEOSA-N -1 1 515.057 2.906 40 0 KFABMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000020458615 553654323 /nfs/dbraw/zinc/65/43/23/553654323.db2.gz SYLYUWSTEBHBIG-QFIPXVFZSA-N -1 1 501.586 2.962 40 0 KFABMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000020458617 553654280 /nfs/dbraw/zinc/65/42/80/553654280.db2.gz SYLYUWSTEBHBIG-JOCHJYFZSA-N -1 1 501.586 2.962 40 0 KFABMM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1N1CCCC1=O ZINC000020460553 553655165 /nfs/dbraw/zinc/65/51/65/553655165.db2.gz GPXWFPQJVKYQJU-UHFFFAOYSA-N -1 1 502.574 2.819 40 0 KFABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000020460965 553655483 /nfs/dbraw/zinc/65/54/83/553655483.db2.gz MDBGSQDPDUBTMK-UHFFFAOYSA-N -1 1 515.613 2.902 40 0 KFABMM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)C1 ZINC000020491327 553665105 /nfs/dbraw/zinc/66/51/05/553665105.db2.gz IKOBVWSGKMMDBU-OAHLLOKOSA-N -1 1 501.030 2.598 40 0 KFABMM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)C1 ZINC000020491329 553665130 /nfs/dbraw/zinc/66/51/30/553665130.db2.gz IKOBVWSGKMMDBU-HNNXBMFYSA-N -1 1 501.030 2.598 40 0 KFABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c1 ZINC000020493368 553666322 /nfs/dbraw/zinc/66/63/22/553666322.db2.gz VFUOUSRDVSHHLW-QFIPXVFZSA-N -1 1 501.586 2.962 40 0 KFABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c1 ZINC000020493369 553666381 /nfs/dbraw/zinc/66/63/81/553666381.db2.gz VFUOUSRDVSHHLW-JOCHJYFZSA-N -1 1 501.586 2.962 40 0 KFABMM CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccccc1F ZINC000022530595 553745494 /nfs/dbraw/zinc/74/54/94/553745494.db2.gz QQXBHBMLKUNSIM-UHFFFAOYSA-N -1 1 506.581 2.878 40 0 KFABMM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)C1 ZINC000022531404 553745489 /nfs/dbraw/zinc/74/54/89/553745489.db2.gz WRLHCAUTYMLDIE-OAHLLOKOSA-N -1 1 501.030 2.598 40 0 KFABMM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)C1 ZINC000022531410 553745462 /nfs/dbraw/zinc/74/54/62/553745462.db2.gz WRLHCAUTYMLDIE-HNNXBMFYSA-N -1 1 501.030 2.598 40 0 KFABMM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 ZINC000026117772 553816845 /nfs/dbraw/zinc/81/68/45/553816845.db2.gz JGSUQERBAYGDIC-UHFFFAOYSA-N -1 1 527.690 2.712 40 0 KFABMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000030756444 553856961 /nfs/dbraw/zinc/85/69/61/553856961.db2.gz OSMROXUQDFDIQB-MRXNPFEDSA-N -1 1 515.057 2.906 40 0 KFABMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000030756449 553856982 /nfs/dbraw/zinc/85/69/82/553856982.db2.gz OSMROXUQDFDIQB-INIZCTEOSA-N -1 1 515.057 2.906 40 0 KFABMM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1Cl ZINC000030855681 553858520 /nfs/dbraw/zinc/85/85/20/553858520.db2.gz CBAWZLIHJLLDKK-MRXNPFEDSA-N -1 1 515.057 2.906 40 0 KFABMM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1Cl ZINC000030855686 553858576 /nfs/dbraw/zinc/85/85/76/553858576.db2.gz CBAWZLIHJLLDKK-INIZCTEOSA-N -1 1 515.057 2.906 40 0 KFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1N1CCCC1=O ZINC000030862328 553859308 /nfs/dbraw/zinc/85/93/08/553859308.db2.gz LTZNYUUKOSWBDX-UHFFFAOYSA-N -1 1 523.633 2.806 40 0 KFABMM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)NC(C)C ZINC000030872743 553860506 /nfs/dbraw/zinc/86/05/06/553860506.db2.gz JQHQYKGIXJJIHC-UHFFFAOYSA-N -1 1 504.590 2.830 40 0 KFABMM CCCC[C@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000031483236 553861400 /nfs/dbraw/zinc/86/14/00/553861400.db2.gz PVEVXUMVNWSNIG-OKYGIHGQSA-N -1 1 520.579 2.700 40 0 KFABMM CCCC[C@@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000035191597 554041314 /nfs/dbraw/zinc/04/13/14/554041314.db2.gz PVEVXUMVNWSNIG-XISYLEIESA-N -1 1 520.579 2.700 40 0 KFABMM CCCC[C@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000035191599 554041310 /nfs/dbraw/zinc/04/13/10/554041310.db2.gz PVEVXUMVNWSNIG-LHHUOMPKSA-N -1 1 520.579 2.700 40 0 KFABMM CCCC[C@@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000035191602 554041348 /nfs/dbraw/zinc/04/13/48/554041348.db2.gz PVEVXUMVNWSNIG-VXTFTSAYSA-N -1 1 520.579 2.700 40 0 KFABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1 ZINC000059851957 554449430 /nfs/dbraw/zinc/44/94/30/554449430.db2.gz RIDAATITGKCNDH-UHFFFAOYSA-N -1 1 559.666 2.976 40 0 KFABMM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059852173 554450468 /nfs/dbraw/zinc/45/04/68/554450468.db2.gz VJIWSDAYMRRBHE-UHFFFAOYSA-N -1 1 580.084 2.857 40 0 KFABMM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)C1 ZINC000059923261 554473183 /nfs/dbraw/zinc/47/31/83/554473183.db2.gz ZZISUTMMEGHNIB-HNNXBMFYSA-N -1 1 545.481 2.707 40 0 KFABMM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)C1 ZINC000059923264 554473255 /nfs/dbraw/zinc/47/32/55/554473255.db2.gz ZZISUTMMEGHNIB-OAHLLOKOSA-N -1 1 545.481 2.707 40 0 KFABMM C[C@@H](C(=O)[O-])N1C[C@H](C)[NH+]([C@@H](C)C(=O)[O-])C[C@H](C)N([C@@H](C)C(=O)NCCSSc2ccccn2)C[C@H](C)[N@H+]([C@@H](C)C(=O)[O-])C[C@@H]1C ZINC000077311496 1059785449 /nfs/dbraw/zinc/78/54/49/1059785449.db2.gz BVEXZTXAUQXVNC-CAQMSIDYSA-N -1 1 684.926 2.522 40 0 KFABMM C[C@@H](C(=O)[O-])N1C[C@H](C)[NH+]([C@@H](C)C(=O)[O-])C[C@H](C)N([C@@H](C)C(=O)NCCSSc2ccccn2)C[C@H](C)[N@@H+]([C@@H](C)C(=O)[O-])C[C@@H]1C ZINC000077311496 1059785429 /nfs/dbraw/zinc/78/54/29/1059785429.db2.gz BVEXZTXAUQXVNC-CAQMSIDYSA-N -1 1 684.926 2.522 40 0 KFABMM C[C@@H](C(=O)[O-])N1C[C@H](C)[N@H+]([C@@H](C)C(=O)[O-])C[C@H](C)N([C@@H](C)C(=O)NCCSSc2ccccn2)C[C@H](C)[NH+]([C@@H](C)C(=O)[O-])C[C@@H]1C ZINC000077311496 1059785409 /nfs/dbraw/zinc/78/54/09/1059785409.db2.gz BVEXZTXAUQXVNC-CAQMSIDYSA-N -1 1 684.926 2.522 40 0 KFABMM CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000085565754 553684240 /nfs/dbraw/zinc/68/42/40/553684240.db2.gz BOMYCHBQXOKSLT-SDHOMARFSA-N -1 1 549.628 2.590 40 0 KFABMM NS(=O)(=O)[N-]c1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 ZINC000095553608 553704277 /nfs/dbraw/zinc/70/42/77/553704277.db2.gz DKULOVKANLVDEA-UHFFFAOYSA-N -1 1 546.201 2.532 40 0 in-vitro KFABMM COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])C2=O)cc1 ZINC000100849729 554492284 /nfs/dbraw/zinc/49/22/84/554492284.db2.gz PSZQLLXVBRYBBJ-JCMHNJIXSA-N -1 1 561.638 2.877 40 0 KFABMM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2[O-])C1=O)N1CCOCC1 ZINC000106692241 571414014 /nfs/dbraw/zinc/41/40/14/571414014.db2.gz ANZGBUNFQFNBCC-SDQBBNPISA-N -1 1 553.172 2.654 40 0 KFABMM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)CC1 ZINC000113619666 571440834 /nfs/dbraw/zinc/44/08/34/571440834.db2.gz UPMDUUSWDLHNTM-UHFFFAOYSA-N -1 1 545.481 2.707 40 0 KFABMM COC(=O)c1nc(=S)[n-]c(C(=O)OC)c1C(=O)c1ccc(N2CCN(c3ccc(C(=O)c4c(C(=O)OC)nc(=S)[nH]c4C(=O)OC)cc3)CC2)cc1 ZINC000150405790 571479448 /nfs/dbraw/zinc/47/94/48/571479448.db2.gz SZGGISRFFLHJAN-UHFFFAOYSA-N -1 1 746.780 2.779 40 0 KFABMM CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2cc(I)c(O)c(I)c2)C(=O)[O-])cc1 ZINC000150433018 571494565 /nfs/dbraw/zinc/49/45/65/571494565.db2.gz NYQVBYIPEMNOPZ-HNNXBMFYSA-N -1 1 630.198 2.534 40 0 KFABMM CC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2cc(I)c(O)c(I)c2)C(=O)[O-])cc1 ZINC000150433024 571494563 /nfs/dbraw/zinc/49/45/63/571494563.db2.gz NYQVBYIPEMNOPZ-OAHLLOKOSA-N -1 1 630.198 2.534 40 0 KFABMM O=C(Nc1nnc2nc(C(C(=O)c3ccc([O-])cc3O)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n21)Nc1ccc(Cl)cc1 ZINC000195755846 1059456126 /nfs/dbraw/zinc/45/61/26/1059456126.db2.gz MCCFBJVDLBAURN-UHFFFAOYSA-N -1 1 759.487 2.959 40 0 KFABMM CC(C)C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000196339037 571564106 /nfs/dbraw/zinc/56/41/06/571564106.db2.gz BOMYCHBQXOKSLT-SDHSZQHLSA-N -1 1 549.628 2.590 40 0 KFABMM CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000196339054 571564098 /nfs/dbraw/zinc/56/40/98/571564098.db2.gz BOMYCHBQXOKSLT-DSITVLBTSA-N -1 1 549.628 2.590 40 0 KFABMM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc21 ZINC000213098936 1059549399 /nfs/dbraw/zinc/54/93/99/1059549399.db2.gz BNDXYQPZYYJTGI-QLEMLULZSA-N -1 1 500.349 2.895 40 0 KFABMM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)c(Br)c1[O-] ZINC000214261473 571578237 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/nfs/dbraw/zinc/55/86/82/1059558682.db2.gz RRIVEYMISVFNRT-UHFFFAOYSA-N -1 1 516.357 2.881 40 0 KFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693414 1059558628 /nfs/dbraw/zinc/55/86/28/1059558628.db2.gz SRNYZEVBRVOQJG-UHFFFAOYSA-N -1 1 549.602 2.908 40 0 KFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCCCCC1 ZINC000408693425 1059558444 /nfs/dbraw/zinc/55/84/44/1059558444.db2.gz TXINFTATFABHHA-UHFFFAOYSA-N -1 1 537.660 2.533 40 0 KFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1C(=O)N1CCOCC1 ZINC000408693463 1059558101 /nfs/dbraw/zinc/55/81/01/1059558101.db2.gz VQEKNSBBCQZESW-UHFFFAOYSA-N -1 1 502.330 2.573 40 0 KFABMM COc1ccc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)cc2)c(OC)c1 ZINC000408693483 1059558043 /nfs/dbraw/zinc/55/80/43/1059558043.db2.gz WRWZLSPOLNGXNF-UHFFFAOYSA-N -1 1 591.664 2.786 40 0 KFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000408693541 1059557878 /nfs/dbraw/zinc/55/78/78/1059557878.db2.gz ZFVYSRNWHIGTMJ-UHFFFAOYSA-N -1 1 507.634 2.907 40 0 KFABMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc(C(=O)OC)c1 ZINC000408706167 1059560528 /nfs/dbraw/zinc/56/05/28/1059560528.db2.gz WPHNNTIXGSQUIC-UHFFFAOYSA-N -1 1 504.561 2.941 40 0 KFABMM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000408712196 1059564148 /nfs/dbraw/zinc/56/41/48/1059564148.db2.gz PWKFRIQCGMFSFR-UHFFFAOYSA-N -1 1 534.582 2.963 40 0 KFABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000408714546 1059563355 /nfs/dbraw/zinc/56/33/55/1059563355.db2.gz BVFYZKMYUAEKMA-UHFFFAOYSA-N -1 1 539.701 2.856 40 0 KFABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000408714728 1059562717 /nfs/dbraw/zinc/56/27/17/1059562717.db2.gz LSARCLMWHPUYFP-UHFFFAOYSA-N -1 1 539.701 2.856 40 0 KFABMM CC(C)COC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000408736296 1059566821 /nfs/dbraw/zinc/56/68/21/1059566821.db2.gz AIGLTDDEAIZESU-LLVKDONJSA-N -1 1 533.100 2.979 40 0 KFABMM CC(C)COC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000408736302 1059567076 /nfs/dbraw/zinc/56/70/76/1059567076.db2.gz AIGLTDDEAIZESU-NSHDSACASA-N -1 1 533.100 2.979 40 0 KFABMM O=C([O-])CNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737036 1059566740 /nfs/dbraw/zinc/56/67/40/1059566740.db2.gz LCEGYXXTBFONOP-HNNXBMFYSA-N -1 1 624.169 2.640 40 0 KFABMM O=C([O-])CNC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737037 1059566885 /nfs/dbraw/zinc/56/68/85/1059566885.db2.gz LCEGYXXTBFONOP-OAHLLOKOSA-N -1 1 624.169 2.640 40 0 KFABMM CN1C(=O)/C(=C/c2cc(I)cc(I)c2[O-])N(C)C1=S ZINC000409038490 1059662507 /nfs/dbraw/zinc/66/25/07/1059662507.db2.gz PEKZNBZVGMYLKZ-WTKPLQERSA-N -1 1 500.099 2.631 40 0 KFABMM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O ZINC000409126958 1059692535 /nfs/dbraw/zinc/69/25/35/1059692535.db2.gz GMMJBEWAMWDFHG-FPYGCLRLSA-N -1 1 531.065 2.722 40 0 KFABMM O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O)N1CCOCC1 ZINC000409130502 1059694767 /nfs/dbraw/zinc/69/47/67/1059694767.db2.gz IFHZSLXGWOZUOG-WUXMJOGZSA-N -1 1 508.721 2.545 40 0 KFABMM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000409173387 1059035715 /nfs/dbraw/zinc/03/57/15/1059035715.db2.gz LUODOQKTZRTNKP-UHFFFAOYSA-N -1 1 505.961 2.924 40 0 KFABMM CCOC(=O)COc1c(I)cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1OC ZINC000409188653 1059035665 /nfs/dbraw/zinc/03/56/65/1059035665.db2.gz JDKZHNGHIPJDME-QPEQYQDCSA-N -1 1 519.317 2.886 40 0 KFABMM CCOC(=O)COc1c(I)cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1OC ZINC000409188653 1059035642 /nfs/dbraw/zinc/03/56/42/1059035642.db2.gz JDKZHNGHIPJDME-QPEQYQDCSA-N -1 1 519.317 2.886 40 0 KFABMM COc1cc(-c2nc3ccccc3c(=O)[n-]2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000409253649 1059722005 /nfs/dbraw/zinc/72/20/05/1059722005.db2.gz UYWPDYZVABKVLO-UHFFFAOYSA-N -1 1 517.546 2.662 40 0 KFABMM O=S(=O)([N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1cc(Br)ccc1Br ZINC000575424586 1059431113 /nfs/dbraw/zinc/43/11/13/1059431113.db2.gz UESQSZFSYWKLDR-CABCVRRESA-N -1 1 540.255 2.582 40 0 KFABMM O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1cc(Br)ccc1Br ZINC000575424587 1059431239 /nfs/dbraw/zinc/43/12/39/1059431239.db2.gz UESQSZFSYWKLDR-GJZGRUSLSA-N -1 1 540.255 2.582 40 0 KFABMM O=S(=O)([N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1)c1cc(Br)ccc1Br ZINC000575424588 1059431153 /nfs/dbraw/zinc/43/11/53/1059431153.db2.gz UESQSZFSYWKLDR-HUUCEWRRSA-N -1 1 540.255 2.582 40 0 KFABMM O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1)c1cc(Br)ccc1Br ZINC000575424589 1059431219 /nfs/dbraw/zinc/43/12/19/1059431219.db2.gz UESQSZFSYWKLDR-LSDHHAIUSA-N -1 1 540.255 2.582 40 0 KFABMM CCCn1c(-n2nc(C)c3c2C=C2Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]2(C)C3=O)nc2c1c(=O)[nH]c(=O)n2C ZINC001547139044 1059774984 /nfs/dbraw/zinc/77/49/84/1059774984.db2.gz BNJWUNKKAYADRT-MHZLTWQESA-N -1 1 546.540 2.549 40 0 KFABMM