smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c1 ZINC000000754846 193910709 /nfs/dbraw/zinc/91/07/09/193910709.db2.gz WAGGEVRCGWUISP-UHFFFAOYSA-N -2 1 486.354 4.325 50 0 JIAAML Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000035397800 525086093 /nfs/dbraw/zinc/08/60/93/525086093.db2.gz BWRPMGAXXDEYCD-UHFFFAOYSA-N -2 1 463.559 4.491 50 0 JIAAML Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000006127517 554505372 /nfs/dbraw/zinc/50/53/72/554505372.db2.gz UVKBCGZIJNYPAN-UHFFFAOYSA-N -2 1 479.963 4.289 50 0 JIAAML CC(=O)c1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3C)CC2)cc1 ZINC000032961746 556579112 /nfs/dbraw/zinc/57/91/12/556579112.db2.gz XEJCHONUWWEKRM-UHFFFAOYSA-N -2 1 493.585 4.023 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000032961826 556579129 /nfs/dbraw/zinc/57/91/29/556579129.db2.gz RWCCKQFLHOWSPF-UHFFFAOYSA-N -2 1 471.966 4.166 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000032961827 556579135 /nfs/dbraw/zinc/57/91/35/556579135.db2.gz YOJIRRPMAOKZPE-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML COCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1)c1ccccc21 ZINC000008439338 569589910 /nfs/dbraw/zinc/58/99/10/569589910.db2.gz PXEBOXVHVHEDQT-UHFFFAOYSA-N -2 1 483.498 4.197 50 0 JIAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1cnc(N2CCC(Cc3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000035397246 569687970 /nfs/dbraw/zinc/68/79/70/569687970.db2.gz REORNWUSZSTXFS-UHFFFAOYSA-N -2 1 483.565 4.487 50 0 JIAAML O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000096594156 569742379 /nfs/dbraw/zinc/74/23/79/569742379.db2.gz KWWUVWGCGCXBOD-UHFFFAOYSA-N -2 1 483.596 4.316 50 0 JIAAML CCOc1ccc(S(=O)(=O)[N-]c2cnc(N(CC)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000035397233 521214035 /nfs/dbraw/zinc/21/40/35/521214035.db2.gz VKLRDFVTLJXIHW-UHFFFAOYSA-N -2 1 455.536 4.006 50 0 JIAAML O=C1[N-]C(=S)SC1=Cc1ccccc1OCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000002092628 554036242 /nfs/dbraw/zinc/03/62/42/554036242.db2.gz XSKOUVCDGQTWBO-CZCYGEDCSA-N -2 1 486.621 4.080 50 0 JIAAML Cc1cccc(N2CCN(c3ncc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000021883371 555857146 /nfs/dbraw/zinc/85/71/46/555857146.db2.gz VLYIYUKDHSUBFH-HXUWFJFHSA-N -2 1 494.617 4.221 50 0 JIAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000032961902 556579746 /nfs/dbraw/zinc/57/97/46/556579746.db2.gz STBYLFMXKRLMNS-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000035397228 569687964 /nfs/dbraw/zinc/68/79/64/569687964.db2.gz JCAOMHJAJQPXKC-UHFFFAOYSA-N -2 1 465.575 4.486 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-] ZINC000035397893 569688580 /nfs/dbraw/zinc/68/85/80/569688580.db2.gz WVQJNCRFAFXUSX-UHFFFAOYSA-N -2 1 485.610 4.057 50 0 JIAAML COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccc(C(=O)[O-])cc2)CC(=O)O4)cc1O ZINC000217672950 569880976 /nfs/dbraw/zinc/88/09/76/569880976.db2.gz CTLQYIIJCWDVHL-HNNXBMFYSA-N -2 1 474.421 4.019 50 0 biogenic JIAAML COc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3C)CC2)c1 ZINC000032961857 556579435 /nfs/dbraw/zinc/57/94/35/556579435.db2.gz QNOSWOYKSHAOHJ-UHFFFAOYSA-N -2 1 495.601 4.138 50 0 JIAAML CC(C)Cc1ccc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000035397358 569688124 /nfs/dbraw/zinc/68/81/24/569688124.db2.gz ZMYZGQRAHJATNS-UHFFFAOYSA-N -2 1 453.564 4.416 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397791 569688403 /nfs/dbraw/zinc/68/84/03/569688403.db2.gz DKTBKVSAGGJVED-UHFFFAOYSA-N -2 1 463.559 4.491 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)c1C ZINC000033254138 523632853 /nfs/dbraw/zinc/63/28/53/523632853.db2.gz PYJGOVBWDCIAOG-UHFFFAOYSA-N -2 1 484.622 4.315 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000016125059 524641763 /nfs/dbraw/zinc/64/17/63/524641763.db2.gz SIPOBFHBIWKYHS-UHFFFAOYSA-N -2 1 466.968 4.259 50 0 JIAAML CC1(C)[C@H](N([O-])C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CC(=O)[O-] ZINC000009144968 554936806 /nfs/dbraw/zinc/93/68/06/554936806.db2.gz BBZZVBMNBXKPLU-KRWDZBQOSA-N -2 1 467.309 4.348 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000089481816 569718634 /nfs/dbraw/zinc/71/86/34/569718634.db2.gz POLXHLVAAFBJQW-UHFFFAOYSA-N -2 1 470.931 4.089 50 0 JIAAML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1cccs1 ZINC000000687769 553757819 /nfs/dbraw/zinc/75/78/19/553757819.db2.gz UKFYSZCMNWMASW-UHFFFAOYSA-N -2 1 473.395 4.112 50 0 JIAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OC(F)F)c(Cl)c2)ccc1Br ZINC000012928177 556146166 /nfs/dbraw/zinc/14/61/66/556146166.db2.gz SFCBWJLOCSODGI-UHFFFAOYSA-N -2 1 456.648 4.203 50 0 JIAAML Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000032961832 556579008 /nfs/dbraw/zinc/57/90/08/556579008.db2.gz VVGKPBRWGXGAEN-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML Cc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000032961872 556579339 /nfs/dbraw/zinc/57/93/39/556579339.db2.gz WDAJUGJNGNPIII-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3C)CC2)c1C ZINC000032961870 556579431 /nfs/dbraw/zinc/57/94/31/556579431.db2.gz DMALZCDZOGSECD-UHFFFAOYSA-N -2 1 479.602 4.437 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cccc(Br)c2)c1 ZINC000008718363 569597055 /nfs/dbraw/zinc/59/70/55/569597055.db2.gz WZCOBSIPJDXXNZ-UHFFFAOYSA-N -2 1 497.392 4.059 50 0 JIAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(Cc3ccccc3F)CC2)c1 ZINC000032962011 569602654 /nfs/dbraw/zinc/60/26/54/569602654.db2.gz MKGOZUJAPOBRSJ-UHFFFAOYSA-N -2 1 497.592 4.264 50 0 JIAAML COc1cc(Br)c(S(=O)(=O)[N-]c2ccc(-n3cccc3C(=O)[O-])c(C)c2)cc1OC ZINC000062606459 569612835 /nfs/dbraw/zinc/61/28/35/569612835.db2.gz VGLNIPPNZFVLFW-UHFFFAOYSA-N -2 1 495.351 4.064 50 0 JIAAML Cc1ccccc1[C@H]1CC(c2ccccc2[N-]S(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)[O-] ZINC000035684003 569706653 /nfs/dbraw/zinc/70/66/53/569706653.db2.gz PCQNTJVWMATFBB-XMMPIXPASA-N -2 1 491.569 4.338 50 0 JIAAML Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000000887978 553826352 /nfs/dbraw/zinc/82/63/52/553826352.db2.gz HUTIKBSOHKQPOK-UHFFFAOYSA-N -2 1 474.332 4.488 50 0 JIAAML Cc1cccc(N2CCN(c3ncc([N-]S(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000021883384 555857264 /nfs/dbraw/zinc/85/72/64/555857264.db2.gz GWOAOWIQYVCSPN-HXUWFJFHSA-N -2 1 494.617 4.221 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000032961711 556578717 /nfs/dbraw/zinc/57/87/17/556578717.db2.gz QVQFPWRNQHGNPX-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML COc1ccc(S(=O)(=O)[N-]c2cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1Cl ZINC000035397520 569688076 /nfs/dbraw/zinc/68/80/76/569688076.db2.gz BEYYLJBRQAVLSP-UHFFFAOYSA-N -2 1 469.991 4.361 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000035397892 569688660 /nfs/dbraw/zinc/68/86/60/569688660.db2.gz CRHPBOZYCDPDKZ-UHFFFAOYSA-N -2 1 499.637 4.429 50 0 JIAAML CC1(C)[C@@H](N([O-])C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CC(=O)[O-] ZINC000009144969 554936834 /nfs/dbraw/zinc/93/68/34/554936834.db2.gz BBZZVBMNBXKPLU-QGZVFWFLSA-N -2 1 467.309 4.348 50 0 JIAAML Cc1cc2c([n-]c(=S)n([N-]C(=O)c3cc(Br)c(Br)s3)c2=O)s1 ZINC000020356942 555787176 /nfs/dbraw/zinc/78/71/76/555787176.db2.gz INYDPEYLSRMHJH-UHFFFAOYSA-N -2 1 481.216 4.399 50 0 JIAAML Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCN(c2ccccc2Cl)CC1 ZINC000032961778 556579152 /nfs/dbraw/zinc/57/91/52/556579152.db2.gz VBPYIRBLSCGMSN-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML CN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000064843281 569637937 /nfs/dbraw/zinc/63/79/37/569637937.db2.gz CQWKIBUSPTXCCA-UHFFFAOYSA-N -2 1 451.548 4.096 50 0 JIAAML CCCCCN1N=C(C)C(=C([O-])c2ccc(C(=O)c3c(C)[n-]n(CCCCC)c3=O)cc2)C1=O ZINC000100115868 569753151 /nfs/dbraw/zinc/75/31/51/569753151.db2.gz CNQMTXVWJLZNIF-FGZHOGPDSA-N -2 1 466.582 4.101 50 0 JIAAML COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)c3)o2)cc1OC ZINC000064988058 523249341 /nfs/dbraw/zinc/24/93/41/523249341.db2.gz AOXKEQBSXYIHNT-UHFFFAOYSA-N -2 1 495.513 4.228 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)c1C ZINC000033254137 523632589 /nfs/dbraw/zinc/63/25/89/523632589.db2.gz RNPFYVGVQKMBDW-UHFFFAOYSA-N -2 1 484.622 4.315 50 0 JIAAML COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000021883346 525090558 /nfs/dbraw/zinc/09/05/58/525090558.db2.gz LZRKGLMBNNHVNW-UHFFFAOYSA-N -2 1 481.574 4.048 50 0 JIAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)ccc1N1CCN(c2ccccc2)CC1 ZINC000033253099 526354027 /nfs/dbraw/zinc/35/40/27/526354027.db2.gz GERPSKAJLCPNKV-UHFFFAOYSA-N -2 1 471.966 4.166 50 0 JIAAML O=S(=O)([N-]c1cccc(F)c1)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(F)c2)c1 ZINC000000990992 553895417 /nfs/dbraw/zinc/89/54/17/553895417.db2.gz QLFSBPGNLCZYHQ-UHFFFAOYSA-N -2 1 458.895 4.220 50 0 JIAAML CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C)ccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001323897 553941867 /nfs/dbraw/zinc/94/18/67/553941867.db2.gz GTVLIKKWQLZRHF-UHFFFAOYSA-N -2 1 488.587 4.082 50 0 JIAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccccc2Br)o1 ZINC000002789744 554346184 /nfs/dbraw/zinc/34/61/84/554346184.db2.gz QDLXUSGMHCNJCG-UHFFFAOYSA-N -2 1 472.320 4.004 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(F)c3)C[C@@H]2C)c1 ZINC000032971176 569603727 /nfs/dbraw/zinc/60/37/27/569603727.db2.gz DKARCRVYJPJLME-SFHVURJKSA-N -2 1 483.565 4.348 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-] ZINC000035397887 569688631 /nfs/dbraw/zinc/68/86/31/569688631.db2.gz KOXOGUYYOWHDHZ-UHFFFAOYSA-N -2 1 499.637 4.330 50 0 JIAAML COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccc(C(=O)[O-])cc2)CC(=O)O4)cc1O ZINC000217672873 569881005 /nfs/dbraw/zinc/88/10/05/569881005.db2.gz CTLQYIIJCWDVHL-OAHLLOKOSA-N -2 1 474.421 4.019 50 0 biogenic JIAAML Cc1[n-]n(C(=O)c2ccccc2)c(=O)c1C(c1c(C)[n-]n(C(=O)c2ccccc2)c1=O)c1ccccc1 ZINC000261493372 570170314 /nfs/dbraw/zinc/17/03/14/570170314.db2.gz XAMCGKYCQITGPK-LNWKWYTESA-N -2 1 492.535 4.120 50 0 JIAAML COc1ccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\c2ccc(C(=O)[O-])cc2)cc1OC ZINC000020619393 195189890 /nfs/dbraw/zinc/18/98/90/195189890.db2.gz CJVUAHOHGBYJCI-PNHLSOANSA-N -2 1 460.442 4.339 50 0 JIAAML Cc1noc(C)c1CCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000021533883 195310424 /nfs/dbraw/zinc/31/04/24/195310424.db2.gz LHNJIBDBAVOLNV-UHFFFAOYSA-N -2 1 457.552 4.086 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000032961714 556578753 /nfs/dbraw/zinc/57/87/53/556578753.db2.gz FMGVTNRFSIQSCI-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML Cc1cccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)c1 ZINC000035397806 569688377 /nfs/dbraw/zinc/68/83/77/569688377.db2.gz UMSHRMFATLSAFE-UHFFFAOYSA-N -2 1 463.559 4.491 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000033253811 521669566 /nfs/dbraw/zinc/66/95/66/521669566.db2.gz RDQTVAYEFLYXRG-UHFFFAOYSA-N -2 1 476.986 4.390 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000012541636 556015888 /nfs/dbraw/zinc/01/58/88/556015888.db2.gz SKWBEABSNUVSRD-UHFFFAOYSA-N -2 1 486.493 4.316 50 0 JIAAML Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000032961715 556578773 /nfs/dbraw/zinc/57/87/73/556578773.db2.gz XDFFSUOZZFQVLN-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3OC)CC2)cc1 ZINC000032961927 556580020 /nfs/dbraw/zinc/58/00/20/556580020.db2.gz WFRKGRZORAJZFH-UHFFFAOYSA-N -2 1 495.601 4.083 50 0 JIAAML O=C([O-])CCCCCn1c(=O)c2sccc2nc1SCc1cc(=O)oc2cc([O-])ccc12 ZINC000002925623 194171396 /nfs/dbraw/zinc/17/13/96/194171396.db2.gz GJXLCFKRFMFZBT-UHFFFAOYSA-N -2 1 472.544 4.207 50 0 JIAAML C[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000033253949 524108254 /nfs/dbraw/zinc/10/82/54/524108254.db2.gz QSIXUGCYPSBTDO-ZDUSSCGKSA-N -2 1 453.358 4.184 50 0 JIAAML Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3Cl)CC2)c1 ZINC000032961779 556579061 /nfs/dbraw/zinc/57/90/61/556579061.db2.gz BACZPOPBQXCVNJ-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)cc1C ZINC000032961905 556579631 /nfs/dbraw/zinc/57/96/31/556579631.db2.gz MXRZJXIAZFMIEE-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-] ZINC000035397876 569688572 /nfs/dbraw/zinc/68/85/72/569688572.db2.gz CDMSFGUECLEERZ-UHFFFAOYSA-N -2 1 485.610 4.057 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)[O-])c1C ZINC000035397868 569688592 /nfs/dbraw/zinc/68/85/92/569688592.db2.gz OONBSUDSHYCHTN-UHFFFAOYSA-N -2 1 499.637 4.216 50 0 JIAAML COc1ccc([O-])c(C(=O)c2cc(S[C@@H](C)C(=O)[O-])c3nc4sc(C)c(C)c4c(=O)n3c2)c1 ZINC000012695482 195089911 /nfs/dbraw/zinc/08/99/11/195089911.db2.gz WIDLWNXUZCZSPD-LBPRGKRZSA-N -2 1 484.555 4.036 50 0 JIAAML CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(CC(C)C)cc2)C1 ZINC000033253871 521303837 /nfs/dbraw/zinc/30/38/37/521303837.db2.gz NDOWNKININKRGJ-FQEVSTJZSA-N -2 1 488.606 4.164 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])c1C ZINC000033253792 523633420 /nfs/dbraw/zinc/63/34/20/523633420.db2.gz XFMFSNCOTYKRHY-UHFFFAOYSA-N -2 1 491.013 4.351 50 0 JIAAML Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000009468783 555249454 /nfs/dbraw/zinc/24/94/54/555249454.db2.gz JHILVSVDRQOUCA-UHFFFAOYSA-N -2 1 459.593 4.289 50 0 JIAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000035397223 569687962 /nfs/dbraw/zinc/68/79/62/569687962.db2.gz LQOZXEYAZPEIBP-UHFFFAOYSA-N -2 1 490.379 4.370 50 0 JIAAML Cc1cccc([C@H]2CC(c3ccccc3[N-]S(=O)(=O)c3ccccc3)=NN2C(=O)CCC(=O)[O-])c1 ZINC000079112421 569706846 /nfs/dbraw/zinc/70/68/46/569706846.db2.gz UISNFGVOHKJMBV-XMMPIXPASA-N -2 1 491.569 4.338 50 0 JIAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C(=O)[O-])c2)cc1 ZINC000021883375 524018216 /nfs/dbraw/zinc/01/82/16/524018216.db2.gz UCSQVUCNBOAFDU-IBGZPJMESA-N -2 1 494.617 4.167 50 0 JIAAML Cc1cccc(N2CCN(c3ncc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000021883373 555857117 /nfs/dbraw/zinc/85/71/17/555857117.db2.gz ZRGDIPHDOVNEMK-HXUWFJFHSA-N -2 1 494.617 4.221 50 0 JIAAML COc1ccccc1N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)CC1 ZINC000032961925 556580048 /nfs/dbraw/zinc/58/00/48/556580048.db2.gz RVLFKJRZQGSDKT-UHFFFAOYSA-N -2 1 495.601 4.138 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3)C[C@@H]2C)c1 ZINC000032971161 569603656 /nfs/dbraw/zinc/60/36/56/569603656.db2.gz GAZJNOZCGFJLQP-IBGZPJMESA-N -2 1 465.575 4.209 50 0 JIAAML Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-] ZINC000035397775 569688208 /nfs/dbraw/zinc/68/82/08/569688208.db2.gz AMENBXUWJBNCAX-UHFFFAOYSA-N -2 1 499.637 4.123 50 0 JIAAML CC(=O)c1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397808 569688455 /nfs/dbraw/zinc/68/84/55/569688455.db2.gz ZNSTYCHBBBFSJC-UHFFFAOYSA-N -2 1 491.569 4.385 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c3ncccc23)ccc1C ZINC000012631240 195063549 /nfs/dbraw/zinc/06/35/49/195063549.db2.gz YMZKDLVOZWHKQJ-UHFFFAOYSA-N -2 1 497.598 4.462 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CC)cc1 ZINC000033254144 521669243 /nfs/dbraw/zinc/66/92/43/521669243.db2.gz PZKNAXVQKLGWQO-UHFFFAOYSA-N -2 1 470.595 4.299 50 0 JIAAML COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)c3)o2)cc1OC ZINC000064988060 523250657 /nfs/dbraw/zinc/25/06/57/523250657.db2.gz MLVVHRFJKYBKHY-UHFFFAOYSA-N -2 1 495.513 4.228 50 0 JIAAML COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(C)Cc2ccccc2)cc1Cl ZINC000033253910 525077808 /nfs/dbraw/zinc/07/78/08/525077808.db2.gz OZFPUHGEHSGGFX-UHFFFAOYSA-N -2 1 460.939 4.484 50 0 JIAAML O=C([O-])c1ccc(CNC(=O)Cc2ccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000012508556 526366691 /nfs/dbraw/zinc/36/66/91/526366691.db2.gz YJYSRFIOWVOHQN-UHFFFAOYSA-N -2 1 493.368 4.351 50 0 JIAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)Nc3ccccc3)c2)cc1 ZINC000000826744 553788717 /nfs/dbraw/zinc/78/87/17/553788717.db2.gz YCUXSSGSYZZAQA-UHFFFAOYSA-N -2 1 475.320 4.200 50 0 JIAAML O=C([O-])c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000010109666 555619647 /nfs/dbraw/zinc/61/96/47/555619647.db2.gz BLZJEJVSFMTFRF-UHFFFAOYSA-N -2 1 475.320 4.200 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000032961774 556579067 /nfs/dbraw/zinc/57/90/67/556579067.db2.gz PHPHTZVTNDRQLL-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1 ZINC000032961888 556579736 /nfs/dbraw/zinc/57/97/36/556579736.db2.gz LXBCUNAJBJJUCZ-UHFFFAOYSA-N -2 1 494.617 4.106 50 0 JIAAML COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)c2=O)cc1 ZINC000085878714 569716338 /nfs/dbraw/zinc/71/63/38/569716338.db2.gz BBJUXOAWVZKJLR-KRWDZBQOSA-N -2 1 458.422 4.313 50 0 biogenic JIAAML COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(C(=O)[O-])cc2)cc1 ZINC000085878714 569716339 /nfs/dbraw/zinc/71/63/39/569716339.db2.gz BBJUXOAWVZKJLR-KRWDZBQOSA-N -2 1 458.422 4.313 50 0 biogenic JIAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)ccc2C)c1C ZINC000033254136 523632958 /nfs/dbraw/zinc/63/29/58/523632958.db2.gz ZRJPBYPZOXNOAI-UHFFFAOYSA-N -2 1 484.622 4.315 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000033254134 523633529 /nfs/dbraw/zinc/63/35/29/523633529.db2.gz DHKQPCJNCRTWLQ-UHFFFAOYSA-N -2 1 470.595 4.006 50 0 JIAAML Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000022130619 555879818 /nfs/dbraw/zinc/87/98/18/555879818.db2.gz XPVOBFOQINMSSN-UHFFFAOYSA-N -2 1 474.332 4.488 50 0 JIAAML CC(=O)c1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000032961744 556579025 /nfs/dbraw/zinc/57/90/25/556579025.db2.gz ZZVOIKJBPJTCLY-UHFFFAOYSA-N -2 1 493.585 4.023 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000032961773 556579087 /nfs/dbraw/zinc/57/90/87/556579087.db2.gz RKWOBVVNNAUVKB-UHFFFAOYSA-N -2 1 471.966 4.166 50 0 JIAAML COc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 ZINC000032961858 556579276 /nfs/dbraw/zinc/57/92/76/556579276.db2.gz GOXMHRWIXKTFFV-UHFFFAOYSA-N -2 1 495.601 4.138 50 0 JIAAML O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000008718245 569596892 /nfs/dbraw/zinc/59/68/92/569596892.db2.gz NXJSDQCBKDTPTG-IBGZPJMESA-N -2 1 493.368 4.220 50 0 JIAAML Cc1noc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)c1C ZINC000003263049 194255908 /nfs/dbraw/zinc/25/59/08/194255908.db2.gz NONGQQIEZLGZJC-UHFFFAOYSA-N -2 1 463.581 4.191 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000032961777 556579148 /nfs/dbraw/zinc/57/91/48/556579148.db2.gz AKTIANDHDZSDNT-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML O=C([O-])c1cc(N2CCN(c3ccccc3)CC2)ccc1[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000033007104 569615252 /nfs/dbraw/zinc/61/52/52/569615252.db2.gz OWHLKZXFECBKQU-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)[O-])c2)cc1 ZINC000035209356 569678200 /nfs/dbraw/zinc/67/82/00/569678200.db2.gz UCSQVUCNBOAFDU-LJQANCHMSA-N -2 1 494.617 4.167 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000035397883 569688635 /nfs/dbraw/zinc/68/86/35/569688635.db2.gz CCYSICXSPJVGER-UHFFFAOYSA-N -2 1 497.621 4.011 50 0 JIAAML C[C@H](OC(=O)[N-]C(=O)c1ccc(Cl)cc1)[C@H](C)OC([O-])=NC(=O)c1ccc(Cl)cc1 ZINC000001805330 194143635 /nfs/dbraw/zinc/14/36/35/194143635.db2.gz HBJFQHPGNSYLFC-RYUDHWBXSA-N -2 1 453.278 4.203 50 0 JIAAML C[C@H](OC(=O)[N-]C(=O)c1ccc(Cl)cc1)[C@H](C)OC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000001805330 194143636 /nfs/dbraw/zinc/14/36/36/194143636.db2.gz HBJFQHPGNSYLFC-RYUDHWBXSA-N -2 1 453.278 4.203 50 0 JIAAML Cc1noc(C)c1CCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000021533881 195310601 /nfs/dbraw/zinc/31/06/01/195310601.db2.gz KVHTZPDKBNHGDU-UHFFFAOYSA-N -2 1 457.552 4.086 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C)c1 ZINC000033254145 521669039 /nfs/dbraw/zinc/66/90/39/521669039.db2.gz RWXWSMVGIYXMTJ-UHFFFAOYSA-N -2 1 456.568 4.045 50 0 JIAAML O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1ccccc1)cc2S(=O)(=O)[N-]c1ccccc1 ZINC000000781573 553779912 /nfs/dbraw/zinc/77/99/12/553779912.db2.gz ULXXUIBRTDIRQB-UHFFFAOYSA-N -2 1 479.539 4.007 50 0 JIAAML COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2c1S(=O)(=O)[N-]c1ccccc1 ZINC000008834403 554732188 /nfs/dbraw/zinc/73/21/88/554732188.db2.gz DQJKLBLHUFZNGW-UHFFFAOYSA-N -2 1 468.556 4.450 50 0 JIAAML COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)c2=O)cc1 ZINC000085878717 569716188 /nfs/dbraw/zinc/71/61/88/569716188.db2.gz BBJUXOAWVZKJLR-QGZVFWFLSA-N -2 1 458.422 4.313 50 0 biogenic JIAAML COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(C(=O)[O-])cc2)cc1 ZINC000085878717 569716190 /nfs/dbraw/zinc/71/61/90/569716190.db2.gz BBJUXOAWVZKJLR-QGZVFWFLSA-N -2 1 458.422 4.313 50 0 biogenic JIAAML Cc1cccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(F)c(F)c3F)ccc2C)c1 ZINC000012631265 195063386 /nfs/dbraw/zinc/06/33/86/195063386.db2.gz NENYINOLHXOARK-UHFFFAOYSA-N -2 1 470.494 4.322 50 0 JIAAML Cc1cccc(N2CCN(c3ncc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000021883372 524562639 /nfs/dbraw/zinc/56/26/39/524562639.db2.gz VLYIYUKDHSUBFH-FQEVSTJZSA-N -2 1 494.617 4.221 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000009544515 555335986 /nfs/dbraw/zinc/33/59/86/555335986.db2.gz MXEXJGXPVFCFBE-UHFFFAOYSA-N -2 1 486.493 4.316 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000032961830 556579101 /nfs/dbraw/zinc/57/91/01/556579101.db2.gz JMPFYDUMJGFQRQ-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)c1 ZINC000032961948 569602581 /nfs/dbraw/zinc/60/25/81/569602581.db2.gz DSSSBQYQXFIHCJ-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)cc1 ZINC000032961953 569602738 /nfs/dbraw/zinc/60/27/38/569602738.db2.gz IEYLHUTVFQLNPJ-UHFFFAOYSA-N -2 1 483.565 4.214 50 0 JIAAML Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000012630658 195062660 /nfs/dbraw/zinc/06/26/60/195062660.db2.gz YLZPKFISBPWQGE-UHFFFAOYSA-N -2 1 474.457 4.153 50 0 JIAAML COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1 ZINC000006166170 524691061 /nfs/dbraw/zinc/69/10/61/524691061.db2.gz SWYRVJAUOJNUTB-UHFFFAOYSA-N -2 1 460.895 4.100 50 0 JIAAML O=C([O-])c1cc(N2CCN(c3ccccc3)CC2)nc2ccc([N-]S(=O)(=O)c3ccccc3)cc21 ZINC000033256332 526349130 /nfs/dbraw/zinc/34/91/30/526349130.db2.gz UTOAQOLYSRKZNC-UHFFFAOYSA-N -2 1 488.569 4.060 50 0 JIAAML Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1C(=O)[O-] ZINC000019800849 556378189 /nfs/dbraw/zinc/37/81/89/556378189.db2.gz UHIJYWDECJWNMU-UHFFFAOYSA-N -2 1 480.524 4.140 50 0 JIAAML CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1 ZINC000032961887 556579653 /nfs/dbraw/zinc/57/96/53/556579653.db2.gz IALAJJFLZWOGSY-UHFFFAOYSA-N -2 1 480.590 4.031 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(F)c3)C[C@H]2C)c1 ZINC000032971175 569603582 /nfs/dbraw/zinc/60/35/82/569603582.db2.gz DKARCRVYJPJLME-GOSISDBHSA-N -2 1 483.565 4.348 50 0 JIAAML O=C(Nc1nnc(Cc2cccc(F)c2)s1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000078796798 569706729 /nfs/dbraw/zinc/70/67/29/569706729.db2.gz ZHHYCYAFAWWNCH-UHFFFAOYSA-N -2 1 490.563 4.088 50 0 JIAAML CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000033253941 520585625 /nfs/dbraw/zinc/58/56/25/520585625.db2.gz FDJSKKLIODWMQQ-UHFFFAOYSA-N -2 1 474.579 4.089 50 0 JIAAML COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1 ZINC000032971159 569603596 /nfs/dbraw/zinc/60/35/96/569603596.db2.gz ASJHCPHBWDWYBM-IBGZPJMESA-N -2 1 495.601 4.218 50 0 JIAAML Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000035397804 569688367 /nfs/dbraw/zinc/68/83/67/569688367.db2.gz KISYIPMLPUXCSL-UHFFFAOYSA-N -2 1 485.512 4.461 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000032961709 556578779 /nfs/dbraw/zinc/57/87/79/556578779.db2.gz SLTJMEPQPUGUJR-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000035397786 569688375 /nfs/dbraw/zinc/68/83/75/569688375.db2.gz AECMJLDXKTXFIW-UHFFFAOYSA-N -2 1 467.522 4.322 50 0 JIAAML O=C([O-])c1cc2c(c(S(=O)(=O)[N-]c3ccc(OCc4ccccn4)c(Cl)c3)c1)CCC2 ZINC000078714127 569706452 /nfs/dbraw/zinc/70/64/52/569706452.db2.gz PMZNMNSBNIRUIU-UHFFFAOYSA-N -2 1 458.923 4.302 50 0 JIAAML CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)C1 ZINC000033253864 521120949 /nfs/dbraw/zinc/12/09/49/521120949.db2.gz GMFKOMIVHDRQSC-LJQANCHMSA-N -2 1 474.579 4.089 50 0 JIAAML Cc1cccc(N2CCN(c3ncc([N-]S(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000021883385 524562794 /nfs/dbraw/zinc/56/27/94/524562794.db2.gz GWOAOWIQYVCSPN-FQEVSTJZSA-N -2 1 494.617 4.221 50 0 JIAAML C[C@@H](OC([O-])=NC(=O)c1ccc(Cl)cc1)[C@H](C)OC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000012414143 525889500 /nfs/dbraw/zinc/88/95/00/525889500.db2.gz HBJFQHPGNSYLFC-TXEJJXNPSA-N -2 1 453.278 4.203 50 0 JIAAML C[C@@H](OC(=O)[N-]C(=O)c1ccc(Cl)cc1)[C@H](C)OC([O-])=NC(=O)c1ccc(Cl)cc1 ZINC000012414143 525889509 /nfs/dbraw/zinc/88/95/09/525889509.db2.gz HBJFQHPGNSYLFC-TXEJJXNPSA-N -2 1 453.278 4.203 50 0 JIAAML C[C@@H](OC(=O)[N-]C(=O)c1ccc(Cl)cc1)[C@H](C)OC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000012414143 525889522 /nfs/dbraw/zinc/88/95/22/525889522.db2.gz HBJFQHPGNSYLFC-TXEJJXNPSA-N -2 1 453.278 4.203 50 0 JIAAML Cc1noc(C)c1CCN(C)c1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000033253776 526490564 /nfs/dbraw/zinc/49/05/64/526490564.db2.gz YCTSNOHJQXVBNZ-UHFFFAOYSA-N -2 1 463.943 4.123 50 0 JIAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccc(Br)cc2)o1 ZINC000002789899 527541638 /nfs/dbraw/zinc/54/16/38/527541638.db2.gz AITWXROEHBLKIZ-UHFFFAOYSA-N -2 1 472.320 4.004 50 0 JIAAML Cc1nn(C)c(C)c1CCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)cc(C)c1 ZINC000033254077 527621638 /nfs/dbraw/zinc/62/16/38/527621638.db2.gz YIZLZFSBBZJHIU-UHFFFAOYSA-N -2 1 484.622 4.222 50 0 JIAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1O ZINC000009739069 555470655 /nfs/dbraw/zinc/47/06/55/555470655.db2.gz UUKACHCBZYMTPE-UHFFFAOYSA-N -2 1 480.420 4.162 50 0 JIAAML O=C([O-])c1ccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000008718246 569596888 /nfs/dbraw/zinc/59/68/88/569596888.db2.gz NXJSDQCBKDTPTG-LJQANCHMSA-N -2 1 493.368 4.220 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)c(C)c1 ZINC000032961950 569602571 /nfs/dbraw/zinc/60/25/71/569602571.db2.gz SCISBIXCIVVXQG-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000035397569 569688236 /nfs/dbraw/zinc/68/82/36/569688236.db2.gz QXFNGGZOGRVAPE-UHFFFAOYSA-N -2 1 469.563 4.396 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])c1C ZINC000035397873 569688560 /nfs/dbraw/zinc/68/85/60/569688560.db2.gz ZWJDXLYLHOMFHB-UHFFFAOYSA-N -2 1 499.637 4.018 50 0 JIAAML CCCCCN1N=C(C)C(=C([O-])c2ccc(C(=O)c3c(C)[n-]n(CCCCC)c3=O)cc2)C1=O ZINC000100115861 569753156 /nfs/dbraw/zinc/75/31/56/569753156.db2.gz CNQMTXVWJLZNIF-VXKWHMMOSA-N -2 1 466.582 4.101 50 0 JIAAML COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1 ZINC000105480584 569853083 /nfs/dbraw/zinc/85/30/83/569853083.db2.gz ASJHCPHBWDWYBM-LJQANCHMSA-N -2 1 495.601 4.218 50 0 JIAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 ZINC000006076531 554502576 /nfs/dbraw/zinc/50/25/76/554502576.db2.gz GINXHQNBUZLYNX-UHFFFAOYSA-N -2 1 486.354 4.325 50 0 JIAAML COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000009126186 554919578 /nfs/dbraw/zinc/91/95/78/554919578.db2.gz NPRXCOGZMCIBRF-UHFFFAOYSA-N -2 1 468.556 4.450 50 0 JIAAML COc1ccc([O-])c(C(=O)c2cc(S[C@H](C)C(=O)[O-])c3nc4sc(C)c(C)c4c(=O)n3c2)c1 ZINC000012695489 195089891 /nfs/dbraw/zinc/08/98/91/195089891.db2.gz WIDLWNXUZCZSPD-GFCCVEGCSA-N -2 1 484.555 4.036 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000032961710 556578675 /nfs/dbraw/zinc/57/86/75/556578675.db2.gz AWVVLJHXYZWYOI-UHFFFAOYSA-N -2 1 471.966 4.166 50 0 JIAAML O=C([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000032961772 556579016 /nfs/dbraw/zinc/57/90/16/556579016.db2.gz IKRFFOQZLBBARS-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(OC)c3)CC2)cc1 ZINC000032961859 556579407 /nfs/dbraw/zinc/57/94/07/556579407.db2.gz JGUUEPZAYYTMTA-UHFFFAOYSA-N -2 1 495.601 4.083 50 0 JIAAML COc1ccccc1N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000032961926 556580035 /nfs/dbraw/zinc/58/00/35/556580035.db2.gz FKZDMXUVLNDXMB-UHFFFAOYSA-N -2 1 495.601 4.138 50 0 JIAAML COc1ccc(NC(=O)c2c([O-])[n-]c3c(Br)cc(Br)cc3c2=O)cc1 ZINC000144663959 569867730 /nfs/dbraw/zinc/86/77/30/569867730.db2.gz DSXJHESLERYALX-UHFFFAOYSA-N -2 1 468.101 4.020 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2C)c1C ZINC000033254140 523632521 /nfs/dbraw/zinc/63/25/21/523632521.db2.gz JLIAYINITGGROX-UHFFFAOYSA-N -2 1 470.595 4.006 50 0 JIAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)ccc1N1CCN(c2ccccc2F)CC1 ZINC000033253133 526353542 /nfs/dbraw/zinc/35/35/42/526353542.db2.gz CWJCWMLXMKOXKF-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)ccc1N1CCN(c2ccc(F)cc2)CC1 ZINC000033253056 526353617 /nfs/dbraw/zinc/35/36/17/526353617.db2.gz SGPIGINSZJSWRO-UHFFFAOYSA-N -2 1 489.956 4.305 50 0 JIAAML COc1ccccc1N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000032961923 556580061 /nfs/dbraw/zinc/58/00/61/556580061.db2.gz OTQYFUHBTCJLCQ-UHFFFAOYSA-N -2 1 495.601 4.138 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397242 569687984 /nfs/dbraw/zinc/68/79/84/569687984.db2.gz MLKXRIXBISHYJS-UHFFFAOYSA-N -2 1 465.575 4.348 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])c1C ZINC000035397859 569688566 /nfs/dbraw/zinc/68/85/66/569688566.db2.gz GHCLPQSHALMLRM-UHFFFAOYSA-N -2 1 499.637 4.018 50 0 JIAAML CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-] ZINC000035397886 569688600 /nfs/dbraw/zinc/68/86/00/569688600.db2.gz FJSBELLJUGVOSF-UHFFFAOYSA-N -2 1 485.610 4.255 50 0 JIAAML Cc1cccc([C@@H]2CC(c3ccccc3[N-]S(=O)(=O)c3ccccc3)=NN2C(=O)CCC(=O)[O-])c1 ZINC000079112420 569706877 /nfs/dbraw/zinc/70/68/77/569706877.db2.gz UISNFGVOHKJMBV-DEOSSOPVSA-N -2 1 491.569 4.338 50 0 JIAAML C[C@@H](OC(=O)[N-]C(=O)c1ccc(Cl)cc1)[C@@H](C)OC([O-])=NC(=O)c1ccc(Cl)cc1 ZINC000001805329 194143589 /nfs/dbraw/zinc/14/35/89/194143589.db2.gz HBJFQHPGNSYLFC-VXGBXAGGSA-N -2 1 453.278 4.203 50 0 JIAAML C[C@@H](OC(=O)[N-]C(=O)c1ccc(Cl)cc1)[C@@H](C)OC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000001805329 194143592 /nfs/dbraw/zinc/14/35/92/194143592.db2.gz HBJFQHPGNSYLFC-VXGBXAGGSA-N -2 1 453.278 4.203 50 0 JIAAML C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000033253948 524246062 /nfs/dbraw/zinc/24/60/62/524246062.db2.gz QSIXUGCYPSBTDO-CYBMUJFWSA-N -2 1 453.358 4.184 50 0 JIAAML O=C([O-])c1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 ZINC000012552505 556035682 /nfs/dbraw/zinc/03/56/82/556035682.db2.gz BZBYCHUBAVCXFO-UHFFFAOYSA-N -2 1 479.341 4.422 50 0 JIAAML CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000032961910 556579772 /nfs/dbraw/zinc/57/97/72/556579772.db2.gz NISCSKUHHGUJTR-UHFFFAOYSA-N -2 1 499.564 4.050 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(F)cc3)C[C@H]2C)c1 ZINC000032971157 569603659 /nfs/dbraw/zinc/60/36/59/569603659.db2.gz KFHFKRDCKUJLMC-GOSISDBHSA-N -2 1 483.565 4.348 50 0 JIAAML COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)[O-])c3)c2)cc1 ZINC000006166159 524692306 /nfs/dbraw/zinc/69/23/06/524692306.db2.gz VFJPYBJORANBOK-UHFFFAOYSA-N -2 1 460.895 4.100 50 0 JIAAML O=C([N-]n1c(=O)c2cc(Cc3ccccc3)sc2[n-]c1=S)c1ccc(Br)o1 ZINC000020522947 527542048 /nfs/dbraw/zinc/54/20/48/527542048.db2.gz PUSGRHXNIUPBRP-UHFFFAOYSA-N -2 1 462.350 4.451 50 0 JIAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1 ZINC000000805454 553784413 /nfs/dbraw/zinc/78/44/13/553784413.db2.gz DLOUDWDFSJBGLY-UHFFFAOYSA-N -2 1 475.320 4.200 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)cc1C ZINC000032961951 569602563 /nfs/dbraw/zinc/60/25/63/569602563.db2.gz SQDUEOVZWGIIGA-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)cnc1N1CCCCCCC1 ZINC000035397588 569688249 /nfs/dbraw/zinc/68/82/49/569688249.db2.gz KANJZDBNAWYEFB-UHFFFAOYSA-N -2 1 468.373 4.114 50 0 JIAAML Cc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000006065393 554501027 /nfs/dbraw/zinc/50/10/27/554501027.db2.gz AZKBNODJRDBQAO-UHFFFAOYSA-N -2 1 479.963 4.289 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(F)c3)CC2)c1C ZINC000032961869 556579359 /nfs/dbraw/zinc/57/93/59/556579359.db2.gz ZUEUVBSDHMIEJV-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3)CC2)c1C ZINC000032961862 556579383 /nfs/dbraw/zinc/57/93/83/556579383.db2.gz LAYAEEIHOFBJAL-UHFFFAOYSA-N -2 1 465.575 4.129 50 0 JIAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000032961907 556579786 /nfs/dbraw/zinc/57/97/86/556579786.db2.gz JKCLATRVQOUJHW-UHFFFAOYSA-N -2 1 483.565 4.214 50 0 JIAAML CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)C1 ZINC000033253865 521303520 /nfs/dbraw/zinc/30/35/20/521303520.db2.gz GMFKOMIVHDRQSC-IBGZPJMESA-N -2 1 474.579 4.089 50 0 JIAAML Cc1nn(C)c(C)c1CCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1C ZINC000033254076 527620615 /nfs/dbraw/zinc/62/06/15/527620615.db2.gz UCPVVPARIMPBIX-UHFFFAOYSA-N -2 1 488.585 4.052 50 0 JIAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)Nc3ccccc3)c2)c1 ZINC000000826738 553788651 /nfs/dbraw/zinc/78/86/51/553788651.db2.gz IMQPJQDHGALQSD-UHFFFAOYSA-N -2 1 475.320 4.200 50 0 JIAAML Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3C)CC2)c1 ZINC000032961871 556579417 /nfs/dbraw/zinc/57/94/17/556579417.db2.gz YJKXBPMWMMJLMZ-UHFFFAOYSA-N -2 1 479.602 4.437 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(F)cc3)C[C@@H]2C)c1 ZINC000032971158 569603666 /nfs/dbraw/zinc/60/36/66/569603666.db2.gz KFHFKRDCKUJLMC-SFHVURJKSA-N -2 1 483.565 4.348 50 0 JIAAML Cc1ccccc1S(=O)(=O)[N-]c1cnc(N2CCC(Cc3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000064843215 569637781 /nfs/dbraw/zinc/63/77/81/569637781.db2.gz KBTOXGIMGPUDEY-UHFFFAOYSA-N -2 1 465.575 4.348 50 0 JIAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)cnc1N1CCC(Cc2ccccc2)CC1 ZINC000064843205 569637815 /nfs/dbraw/zinc/63/78/15/569637815.db2.gz VHGWLVDKJUJCNN-UHFFFAOYSA-N -2 1 451.548 4.040 50 0 JIAAML Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCN(c2ccc(Cl)cc2)CC1 ZINC000032961831 556578989 /nfs/dbraw/zinc/57/89/89/556578989.db2.gz WFOMLMFTLRBQLT-UHFFFAOYSA-N -2 1 485.993 4.474 50 0 JIAAML Cc1noc(C)c1CCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)cc(C)c1 ZINC000021533888 195310441 /nfs/dbraw/zinc/31/04/41/195310441.db2.gz OXJVLGJFKFXZQZ-UHFFFAOYSA-N -2 1 457.552 4.086 50 0 JIAAML CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(CC(C)C)cc2)C1 ZINC000033253870 521121491 /nfs/dbraw/zinc/12/14/91/521121491.db2.gz NDOWNKININKRGJ-HXUWFJFHSA-N -2 1 488.606 4.164 50 0 JIAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2C)c1C ZINC000033254142 523632982 /nfs/dbraw/zinc/63/29/82/523632982.db2.gz VKPVGSMSSMMDRV-UHFFFAOYSA-N -2 1 488.585 4.145 50 0 JIAAML Cc1nn(C)c(C)c1CCCN(C)c1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000033253695 527621203 /nfs/dbraw/zinc/62/12/03/527621203.db2.gz AIGVJMSQUHJSBA-UHFFFAOYSA-N -2 1 491.013 4.258 50 0 JIAAML CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000002083167 554028804 /nfs/dbraw/zinc/02/88/04/554028804.db2.gz MLMRIVGRFBQQTI-UHFFFAOYSA-N -2 1 451.595 4.042 50 0 JIAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)c(C)c1 ZINC000032961904 556579811 /nfs/dbraw/zinc/57/98/11/556579811.db2.gz WDQFNVYTULKYKF-UHFFFAOYSA-N -2 1 483.565 4.268 50 0 JIAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3)C[C@H]2C)c1 ZINC000032971160 569603731 /nfs/dbraw/zinc/60/37/31/569603731.db2.gz GAZJNOZCGFJLQP-LJQANCHMSA-N -2 1 465.575 4.209 50 0 JIAAML COc1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397788 569688397 /nfs/dbraw/zinc/68/83/97/569688397.db2.gz CWAQUSMMZBZLOV-UHFFFAOYSA-N -2 1 479.558 4.191 50 0 JIAAML Cc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)[O-] ZINC000035684002 569706696 /nfs/dbraw/zinc/70/66/96/569706696.db2.gz PCQNTJVWMATFBB-DEOSSOPVSA-N -2 1 491.569 4.338 50 0 JIAAML Cc1cccc(N2CCN(c3ncc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000021883374 524562585 /nfs/dbraw/zinc/56/25/85/524562585.db2.gz ZRGDIPHDOVNEMK-FQEVSTJZSA-N -2 1 494.617 4.221 50 0 JIAAML O=S(=O)([N-]c1cccc(Cl)c1)c1ccc(O)c([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000016046230 527253581 /nfs/dbraw/zinc/25/35/81/527253581.db2.gz VOQXJASQUFSAPU-UHFFFAOYSA-N -2 1 473.359 4.301 50 0 JIAAML Cc1nn(C)c(C)c1CCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000033254074 527621321 /nfs/dbraw/zinc/62/13/21/527621321.db2.gz IJNJIOPUPPFRRF-UHFFFAOYSA-N -2 1 484.622 4.222 50 0 JIAAML O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1cccs1 ZINC000009493898 555277054 /nfs/dbraw/zinc/27/70/54/555277054.db2.gz BXKSPJYIEWGXSD-UHFFFAOYSA-N -2 1 473.395 4.112 50 0 JIAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3nc(N4CCCC4)sc3c2)ccc1Br ZINC000012526404 555995112 /nfs/dbraw/zinc/99/51/12/555995112.db2.gz SGBPJHWWSXNFPE-UHFFFAOYSA-N -2 1 482.381 4.158 50 0 JIAAML CC(=O)c1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(C)c3)CC2)cc1 ZINC000032961747 556579047 /nfs/dbraw/zinc/57/90/47/556579047.db2.gz KASFVOUMGJVNRK-UHFFFAOYSA-N -2 1 493.585 4.023 50 0 JIAAML