smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)C2CCCCC2)c(OC)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000001324372 194085464 /nfs/dbraw/zinc/08/54/64/194085464.db2.gz CGEAGLNCIPEYDD-UHFFFAOYSA-N -1 0 452.960 4.677 40 0 JJABRM COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c32)c(C(=O)[O-])cc1OC ZINC000006905858 194436016 /nfs/dbraw/zinc/43/60/16/194436016.db2.gz FSULYXCULMDLOG-UHFFFAOYSA-N -1 0 481.555 4.805 40 0 JJABRM COc1cc([C@@H]2CC(=O)c3c(C)nc([N-]c4nc(C)c5ccccc5n4)nc3C2)cc(OC)c1OC ZINC000020634866 195191485 /nfs/dbraw/zinc/19/14/85/195191485.db2.gz KQZOKEKMVWPDAQ-INIZCTEOSA-N -1 0 485.544 4.719 40 0 JJABRM O=C(CN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C1=O)Nc1cccc(F)c1 ZINC000409232261 195509462 /nfs/dbraw/zinc/50/94/62/195509462.db2.gz NNOGAGQKHWQFRE-MKMNVTDBSA-N -1 0 485.718 4.622 40 0 JJABRM COC(=O)c1cc(NC(=O)c2cc(SC(F)(F)F)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000016194030 521889003 /nfs/dbraw/zinc/88/90/03/521889003.db2.gz YOLBTHPHZDMRMI-UHFFFAOYSA-N -1 0 479.432 4.983 40 0 JJABRM CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000044847305 523039340 /nfs/dbraw/zinc/03/93/40/523039340.db2.gz XWBAPDVUHLOIMF-XMMPIXPASA-N -1 0 498.601 4.918 40 0 JJABRM COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1OC ZINC000022527389 524000008 /nfs/dbraw/zinc/00/00/08/524000008.db2.gz KMVMCOQNGKXRJD-UHFFFAOYSA-N -1 0 488.993 4.739 40 0 JJABRM COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000044900947 524434763 /nfs/dbraw/zinc/43/47/63/524434763.db2.gz ZIPNEBSJUPDXEO-UHFFFAOYSA-N -1 0 458.967 4.730 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000020491953 524592655 /nfs/dbraw/zinc/59/26/55/524592655.db2.gz QSNSSBXGEHKMTD-UHFFFAOYSA-N -1 0 466.607 4.763 40 0 JJABRM Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2Cc2ccco2)c(C)c1 ZINC000006195516 525290533 /nfs/dbraw/zinc/29/05/33/525290533.db2.gz QTYPNWIJRMIMIS-UHFFFAOYSA-N -1 0 491.573 4.577 40 0 JJABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cccc(Cl)c1 ZINC000016398795 526342597 /nfs/dbraw/zinc/34/25/97/526342597.db2.gz ULLQDLZXQHVGLT-UHFFFAOYSA-N -1 0 492.576 4.690 40 0 JJABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1 ZINC000016490762 526343639 /nfs/dbraw/zinc/34/36/39/526343639.db2.gz OWORMWQDPKPMEA-UHFFFAOYSA-N -1 0 485.359 4.853 40 0 JJABRM O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000022818584 526984494 /nfs/dbraw/zinc/98/44/94/526984494.db2.gz QDARBRBEBPLGMU-UHFFFAOYSA-N -1 0 498.358 4.855 40 0 JJABRM O=C(CSc1nnc(Cc2ccccc2Cl)c(=O)[n-]1)Nc1cccc(C(F)(F)F)c1 ZINC000016777180 527085101 /nfs/dbraw/zinc/08/51/01/527085101.db2.gz XQICANQCYUGZJP-UHFFFAOYSA-N -1 0 454.861 4.571 40 0 JJABRM O=S(=O)([N-]c1nc2ccc(F)cc2s1)c1cc(Br)ccc1Br ZINC000028304726 527256996 /nfs/dbraw/zinc/25/69/96/527256996.db2.gz GHRVULGYHBSQMY-UHFFFAOYSA-N -1 0 466.151 4.761 40 0 JJABRM O=C([O-])COc1cc(NC(=O)c2ccc(Br)cc2)ccc1-c1nc2ccccc2o1 ZINC000020158302 527616210 /nfs/dbraw/zinc/61/62/10/527616210.db2.gz SZFSZUCIFFIWMU-UHFFFAOYSA-N -1 0 467.275 4.973 40 0 JJABRM CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000000956552 553884273 /nfs/dbraw/zinc/88/42/73/553884273.db2.gz OCXRHBGYQRQFFX-UHFFFAOYSA-N -1 0 495.536 4.502 40 0 JJABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000001093480 553906243 /nfs/dbraw/zinc/90/62/43/553906243.db2.gz GPLULCXHPUFIEB-YBFXNURJSA-N -1 0 467.319 4.760 40 0 JJABRM Cc1ccc([C@H]2Nc3ccc(Br)cc3C(=O)N2[N-]C(=O)c2ccc(Br)o2)o1 ZINC000002747327 554324912 /nfs/dbraw/zinc/32/49/12/554324912.db2.gz IOWWEZAOBIQLMD-INIZCTEOSA-N -1 0 495.127 4.618 40 0 JJABRM O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000005328220 554488194 /nfs/dbraw/zinc/48/81/94/554488194.db2.gz KHXKHAJFNOPZTP-MLPAPPSSSA-N -1 0 457.505 4.915 40 0 JJABRM [O-]C(c1cccs1)=C1[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000008763652 554663897 /nfs/dbraw/zinc/66/38/97/554663897.db2.gz IXWCHYZBZNMLHS-LQWHRVPQSA-N -1 0 478.517 4.809 40 0 JJABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 ZINC000008810566 554690973 /nfs/dbraw/zinc/69/09/73/554690973.db2.gz OXDKPMBAQFZWLU-UHFFFAOYSA-N -1 0 497.331 4.972 40 0 JJABRM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)c(OC)cc1Cl ZINC000008810765 554691571 /nfs/dbraw/zinc/69/15/71/554691571.db2.gz LHFMLKQJKVHKSS-UHFFFAOYSA-N -1 0 482.892 4.689 40 0 JJABRM CCN1c2ccc(S(=O)(=O)[N-]c3cc4sc(=O)oc4c4ccccc34)c3cccc(c23)C1=O ZINC000008835907 554735435 /nfs/dbraw/zinc/73/54/35/554735435.db2.gz UGIMTCQCSSJIHZ-UHFFFAOYSA-N -1 0 476.535 4.942 40 0 JJABRM CCCCOc1cccc(C(=O)NC(=S)[N-]n2c(CC)nnc2SCc2ccccc2)c1 ZINC000009142251 554935201 /nfs/dbraw/zinc/93/52/01/554935201.db2.gz NTLXXONZWJGPSY-UHFFFAOYSA-N -1 0 469.636 4.570 40 0 JJABRM Cc1c(Cl)cccc1NC(=O)CSc1nc([O-])cc(=O)n1-c1ccc(Cl)c(Cl)c1 ZINC000019894491 555532587 /nfs/dbraw/zinc/53/25/87/555532587.db2.gz JETFOPAIQQMGCL-UHFFFAOYSA-N -1 0 470.765 4.938 40 0 JJABRM CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000013631987 555541869 /nfs/dbraw/zinc/54/18/69/555541869.db2.gz VAPUOKLGQVPXIK-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000010130584 555634919 /nfs/dbraw/zinc/63/49/19/555634919.db2.gz YVSBFABBMROZTI-HZHRSRAPSA-N -1 0 486.593 4.976 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)n1 ZINC000013892166 555640855 /nfs/dbraw/zinc/64/08/55/555640855.db2.gz UWQPMYTWSGTTDL-ONNFQVAWSA-N -1 0 477.373 4.853 40 0 JJABRM O=C([O-])c1cc(-c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)nc2ccc(Br)cc21 ZINC000013902653 555645780 /nfs/dbraw/zinc/64/57/80/555645780.db2.gz DBBSWUSKXIGQJP-IAGOWNOFSA-N -1 0 477.314 4.818 40 0 JJABRM CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020110916 555647223 /nfs/dbraw/zinc/64/72/23/555647223.db2.gz KNTIAYVOHUVNDB-DEOSSOPVSA-N -1 0 461.543 4.832 40 0 JJABRM COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000020141275 555663270 /nfs/dbraw/zinc/66/32/70/555663270.db2.gz OYIRIMCEURUTLO-UHFFFAOYSA-N -1 0 463.509 4.824 40 0 JJABRM COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000014153733 555709917 /nfs/dbraw/zinc/70/99/17/555709917.db2.gz ODYCRUQEJVIMEH-UHFFFAOYSA-N -1 0 458.967 4.696 40 0 JJABRM COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)cc(C)c2)c1 ZINC000014153696 555710031 /nfs/dbraw/zinc/71/00/31/555710031.db2.gz ARBFAOPCMIUBRE-UHFFFAOYSA-N -1 0 458.967 4.696 40 0 JJABRM COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000014154771 555712287 /nfs/dbraw/zinc/71/22/87/555712287.db2.gz CYILZUUFZAMCFP-UHFFFAOYSA-N -1 0 458.967 4.696 40 0 JJABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 ZINC000014154804 555712504 /nfs/dbraw/zinc/71/25/04/555712504.db2.gz DNTRAUYDCLQMNR-UHFFFAOYSA-N -1 0 484.021 4.720 40 0 JJABRM CCc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000014270381 555762591 /nfs/dbraw/zinc/76/25/91/555762591.db2.gz DUWLSXZHDXYZHG-UHFFFAOYSA-N -1 0 458.175 4.606 40 0 JJABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(C(C)C)cc1 ZINC000014271454 555766426 /nfs/dbraw/zinc/76/64/26/555766426.db2.gz IFJCGSPBRFKUSC-SDNWHVSQSA-N -1 0 451.621 4.660 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC ZINC000014274339 555776529 /nfs/dbraw/zinc/77/65/29/555776529.db2.gz SZVLGQNVKVHSOT-UHFFFAOYSA-N -1 0 496.445 4.707 40 0 JJABRM COC(=O)[C@]([N-]c1nc2ccc(C(C)C)cc2s1)(NC(=O)Cc1ccccc1)C(F)(F)F ZINC000015277111 555892564 /nfs/dbraw/zinc/89/25/64/555892564.db2.gz IAOZOGPLDBHVIB-OAQYLSRUSA-N -1 0 465.497 4.622 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)c(OC)c1 ZINC000030849759 556376771 /nfs/dbraw/zinc/37/67/71/556376771.db2.gz YKVPOWPZOVLMNO-UHFFFAOYSA-N -1 0 492.553 4.919 40 0 JJABRM COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000030863165 556382551 /nfs/dbraw/zinc/38/25/51/556382551.db2.gz KIYQTRVXCOFBEB-UHFFFAOYSA-N -1 0 472.588 4.544 40 0 JJABRM CCOC(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c(Cl)c1 ZINC000030863758 556382881 /nfs/dbraw/zinc/38/28/81/556382881.db2.gz OCRHPIOIFGFPDB-UHFFFAOYSA-N -1 0 464.952 4.631 40 0 JJABRM COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000032118877 556425661 /nfs/dbraw/zinc/42/56/61/556425661.db2.gz OCLOFITULHQTNR-GORDUTHDSA-N -1 0 476.179 4.997 40 0 JJABRM C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N(CCCCC(=O)[O-])C3)O2 ZINC000514288105 560035508 /nfs/dbraw/zinc/03/55/08/560035508.db2.gz OPCQWQMQPFYESC-PBFCGZAFSA-N -1 0 485.621 4.510 40 0 biogenic,in-vitro JJABRM CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C ZINC000072320935 560077192 /nfs/dbraw/zinc/07/71/92/560077192.db2.gz DGTUWMQOBVBQIV-ACRUOGEOSA-N -1 0 453.627 4.978 40 0 biogenic,in-vitro JJABRM COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)[O-])C=C3C)nc2c1 ZINC000072321018 560077759 /nfs/dbraw/zinc/07/77/59/560077759.db2.gz GDSLVWFHWCQNHR-ZJOUEHCJSA-N -1 0 469.626 4.976 40 0 biogenic,in-vitro JJABRM COc1cc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000062715531 569614385 /nfs/dbraw/zinc/61/43/85/569614385.db2.gz BFUCTRNOEWSRHR-GLCJEOIMSA-N -1 0 476.367 4.584 40 0 JJABRM COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000033397584 569625731 /nfs/dbraw/zinc/62/57/31/569625731.db2.gz COJCZXMQPOOKTQ-JCMHNJIXSA-N -1 0 499.523 4.836 40 0 JJABRM CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4C(=O)OC)o3)C(=O)[N-]C2=S)cc1 ZINC000033450510 569626469 /nfs/dbraw/zinc/62/64/69/569626469.db2.gz DGCAVRKMLXKUNQ-XSFVSMFZSA-N -1 0 460.511 4.967 40 0 JJABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)o1 ZINC000033559975 569627813 /nfs/dbraw/zinc/62/78/13/569627813.db2.gz DUQUZOMTVIQBMW-GIJQJNRQSA-N -1 0 487.873 4.914 40 0 JJABRM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC#N)c3ccccc23)C1=O ZINC000033737066 569632874 /nfs/dbraw/zinc/63/28/74/569632874.db2.gz BAZZNRAYMWIYPD-GZTJUZNOSA-N -1 0 463.291 4.743 40 0 JJABRM CCCCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000033770348 569634208 /nfs/dbraw/zinc/63/42/08/569634208.db2.gz UZXGZNLGSXTGPX-AQTBWJFISA-N -1 0 456.882 4.812 40 0 JJABRM CCCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000033826352 569635694 /nfs/dbraw/zinc/63/56/94/569635694.db2.gz UHCDLMQABJNASI-GDNBJRDFSA-N -1 0 475.364 4.918 40 0 JJABRM CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000033863809 569636482 /nfs/dbraw/zinc/63/64/82/569636482.db2.gz PUZSVBWTQWGGAT-XSFVSMFZSA-N -1 0 460.511 4.967 40 0 JJABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 ZINC000085342918 569709826 /nfs/dbraw/zinc/70/98/26/569709826.db2.gz SAXIBWCLJKMTOM-UHFFFAOYSA-N -1 0 485.359 4.853 40 0 JJABRM O=c1cc(CSc2nc3ccccc3o2)nc2[n-]c(SCc3ccc(Cl)cc3)nn21 ZINC000100071837 569752400 /nfs/dbraw/zinc/75/24/00/569752400.db2.gz JUKFLPKWFOVEEO-UHFFFAOYSA-N -1 0 455.952 4.797 40 0 JJABRM C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+]([C@H](C(=O)[O-])c1cn(CC(=O)[O-])c3cc(Br)ccc13)C2 ZINC000036370034 569773337 /nfs/dbraw/zinc/77/33/37/569773337.db2.gz NEPXIQVITSBKRX-YFYZNPQRSA-N -1 0 463.372 4.515 40 0 JJABRM CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000038752881 569806341 /nfs/dbraw/zinc/80/63/41/569806341.db2.gz ALCWNECGVHJWHH-HSZRJFAPSA-N -1 0 498.601 4.918 40 0 JJABRM CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102754879 569821406 /nfs/dbraw/zinc/82/14/06/569821406.db2.gz ATHOVTVQXVQWNU-UODIDJSMSA-N -1 0 472.541 4.925 40 0 JJABRM CC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102959942 569829941 /nfs/dbraw/zinc/82/99/41/569829941.db2.gz AYQDPRIYZRUEIO-LEAFIULHSA-N -1 0 491.499 4.961 40 0 JJABRM Cc1cccc(NC(=O)C(=O)C(=C([O-])c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1Cl ZINC000102962678 569830174 /nfs/dbraw/zinc/83/01/74/569830174.db2.gz BGJBHTHGPDOCEB-CVDCTZTESA-N -1 0 465.864 4.706 40 0 JJABRM COc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 ZINC000103298801 569834416 /nfs/dbraw/zinc/83/44/16/569834416.db2.gz VWLFTKLSWLKTHK-UHFFFAOYSA-N -1 0 458.514 4.918 40 0 JJABRM COc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000104168410 569842344 /nfs/dbraw/zinc/84/23/44/569842344.db2.gz KAEJNAAQVHOUJZ-GOSISDBHSA-N -1 0 474.465 4.649 40 0 JJABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c1OCC(=O)[O-] ZINC000106735733 569855289 /nfs/dbraw/zinc/85/52/89/569855289.db2.gz SAXACUZJCUSDPO-IUXPMGMMSA-N -1 0 465.886 4.578 40 0 JJABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)cc1OCc1cccc2ccccc21 ZINC000111506850 569861008 /nfs/dbraw/zinc/86/10/08/569861008.db2.gz MCYQDHNZEUDLGZ-VXLYETTFSA-N -1 0 467.319 4.760 40 0 JJABRM COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000118924668 569863714 /nfs/dbraw/zinc/86/37/14/569863714.db2.gz CQMZFUHXKMOZCK-PLLAZPKWSA-N -1 0 490.637 4.800 40 0 JJABRM CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)[C@H](O)C[C@@H]12 ZINC000123336041 569864375 /nfs/dbraw/zinc/86/43/75/569864375.db2.gz BKPNMUHLOXZELU-IVZHKTLZSA-N -1 0 492.653 4.590 40 0 JJABRM CCCCOc1ccc(NC(=O)[C@@H](C)Sc2ccc(NC(=O)/C=C(\C)C(=O)[O-])cc2)cc1 ZINC000211511703 569876114 /nfs/dbraw/zinc/87/61/14/569876114.db2.gz HEMWPGFRJSOINA-INFVRCAFSA-N -1 0 456.564 4.954 40 0 JJABRM COc1ccc(C(=O)[O-])cc1NC(=O)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc21 ZINC000211421448 569876136 /nfs/dbraw/zinc/87/61/36/569876136.db2.gz YJFWJBPSVBVUIG-LFVJCYFKSA-N -1 0 466.493 4.956 40 0 JJABRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ccccc2Br)cc1)C(=O)[O-] ZINC000211516820 569876183 /nfs/dbraw/zinc/87/61/83/569876183.db2.gz RGSRZUVULPCNMY-XZHRJIJLSA-N -1 0 463.353 4.538 40 0 JJABRM C/C(=C\C(=O)Nc1ccc(S[C@H](C(=O)Nc2nccs2)c2ccccc2)cc1)C(=O)[O-] ZINC000211519610 569876218 /nfs/dbraw/zinc/87/62/18/569876218.db2.gz WXPIKZJQSQJDFL-KQDNUWKFSA-N -1 0 453.545 4.585 40 0 JJABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1OC ZINC000216312381 569878299 /nfs/dbraw/zinc/87/82/99/569878299.db2.gz SLPSGCMBGMCVGC-INIZCTEOSA-N -1 0 488.993 4.957 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)cc1 ZINC000222682666 569888421 /nfs/dbraw/zinc/88/84/21/569888421.db2.gz DYWZSGKASHHVTK-MRXNPFEDSA-N -1 0 486.977 4.711 40 0 JJABRM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000222769852 569890611 /nfs/dbraw/zinc/89/06/11/569890611.db2.gz IQSSXSPBFSZREP-UHFFFAOYSA-N -1 0 450.973 4.676 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)s1)c1ccccc1Cl ZINC000222926020 569894572 /nfs/dbraw/zinc/89/45/72/569894572.db2.gz BXOWNRWFWPIEGF-UHFFFAOYSA-N -1 0 463.755 4.551 40 0 JJABRM CCCCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000223315320 569907181 /nfs/dbraw/zinc/90/71/81/569907181.db2.gz NYLHXLRCWUZTMD-UHFFFAOYSA-N -1 0 450.973 4.587 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)s1)c1ccc(Cl)cc1 ZINC000223355554 569908443 /nfs/dbraw/zinc/90/84/43/569908443.db2.gz XVUQIOZWTMSZFC-UHFFFAOYSA-N -1 0 497.307 4.917 40 0 JJABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 ZINC000223396941 569909797 /nfs/dbraw/zinc/90/97/97/569909797.db2.gz KTGCZXMSIGBMRD-RPWUZVMVSA-N -1 0 454.555 4.743 40 0 JJABRM COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223433600 569911267 /nfs/dbraw/zinc/91/12/67/569911267.db2.gz OLVHUQXGXHHHLH-LOSJGSFVSA-N -1 0 484.581 4.752 40 0 JJABRM COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223433796 569911302 /nfs/dbraw/zinc/91/13/02/569911302.db2.gz XVSXPAKACXLILO-RPBOFIJWSA-N -1 0 484.581 4.752 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 ZINC000223477706 569912625 /nfs/dbraw/zinc/91/26/25/569912625.db2.gz ZTROSPNNOLUEGE-RPWUZVMVSA-N -1 0 470.554 4.916 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 ZINC000223513165 569914140 /nfs/dbraw/zinc/91/41/40/569914140.db2.gz DHUXZRHPKSXIOP-DHIUTWEWSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 ZINC000223513262 569914145 /nfs/dbraw/zinc/91/41/45/569914145.db2.gz DHUXZRHPKSXIOP-XZOQPEGZSA-N -1 0 456.527 4.608 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 ZINC000223515215 569914207 /nfs/dbraw/zinc/91/42/07/569914207.db2.gz HPTVWEGVQDWIEI-DNQXCXABSA-N -1 0 470.554 4.916 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(OC3CCCC3)cc2)s1)c1ccc(Cl)cc1 ZINC000223691619 569920114 /nfs/dbraw/zinc/92/01/14/569920114.db2.gz FBQUEFYAOJHFKC-UHFFFAOYSA-N -1 0 478.983 4.566 40 0 JJABRM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223772285 569922805 /nfs/dbraw/zinc/92/28/05/569922805.db2.gz MPGIVDGRPJEBFN-RPWUZVMVSA-N -1 0 470.554 4.756 40 0 JJABRM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223772525 569922818 /nfs/dbraw/zinc/92/28/18/569922818.db2.gz HEBFDXMAWOFNGQ-RPWUZVMVSA-N -1 0 470.554 4.756 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)c1 ZINC000223873727 569925835 /nfs/dbraw/zinc/92/58/35/569925835.db2.gz ARWIHRKIZALXHA-PKTZIBPZSA-N -1 0 457.511 4.923 40 0 JJABRM Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1C ZINC000223957509 569928434 /nfs/dbraw/zinc/92/84/34/569928434.db2.gz YOQRXQAMBFVOLE-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000223963428 569928632 /nfs/dbraw/zinc/92/86/32/569928632.db2.gz NBOUVHDZZULEQO-UHFFFAOYSA-N -1 0 488.993 4.575 40 0 JJABRM COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000223965646 569928731 /nfs/dbraw/zinc/92/87/31/569928731.db2.gz RJJNZESYYBDGJH-UHFFFAOYSA-N -1 0 488.993 4.575 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)c(C)c1 ZINC000223965719 569928770 /nfs/dbraw/zinc/92/87/70/569928770.db2.gz JOKXOVLUUPAXEH-UHFFFAOYSA-N -1 0 472.994 4.704 40 0 JJABRM CSc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCC1 ZINC000223979763 569929285 /nfs/dbraw/zinc/92/92/85/569929285.db2.gz AYBUDRRUDKUMPR-UHFFFAOYSA-N -1 0 495.051 4.617 40 0 JJABRM CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223986694 569929535 /nfs/dbraw/zinc/92/95/35/569929535.db2.gz KHORTEMLMNBNTA-LOSJGSFVSA-N -1 0 497.580 4.706 40 0 JJABRM Cc1ccc(-c2nnc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)s2)cc1 ZINC000223991644 569929696 /nfs/dbraw/zinc/92/96/96/569929696.db2.gz WHPUPCVMFDCFHS-UHFFFAOYSA-N -1 0 450.545 4.567 40 0 JJABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cc(C)ccc3C)ccc2C)cc1 ZINC000224001411 569929995 /nfs/dbraw/zinc/92/99/95/569929995.db2.gz XKEBFSRRUKZGOG-UHFFFAOYSA-N -1 0 452.576 4.530 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3cc(C)cc(C)c3)ccc2Cl)cc1 ZINC000224073903 569932480 /nfs/dbraw/zinc/93/24/80/569932480.db2.gz LKNWBKURLQFQAM-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)c1 ZINC000224542589 569947788 /nfs/dbraw/zinc/94/77/88/569947788.db2.gz JCJYUWXDZIHJQY-RPWUZVMVSA-N -1 0 470.554 4.756 40 0 JJABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)s1 ZINC000224573092 569949034 /nfs/dbraw/zinc/94/90/34/569949034.db2.gz RCEKBELQLOUBQP-UHFFFAOYSA-N -1 0 474.652 4.791 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)cc1 ZINC000224617620 569950915 /nfs/dbraw/zinc/95/09/15/569950915.db2.gz GBHNTTCSVOVKHC-DHIUTWEWSA-N -1 0 457.511 4.923 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 ZINC000224617224 569950943 /nfs/dbraw/zinc/95/09/43/569950943.db2.gz LLEBNNAHPOKHOV-DHIUTWEWSA-N -1 0 457.511 4.923 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 ZINC000224617367 569950955 /nfs/dbraw/zinc/95/09/55/569950955.db2.gz LLEBNNAHPOKHOV-GOTSBHOMSA-N -1 0 457.511 4.923 40 0 JJABRM COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000224993114 569967928 /nfs/dbraw/zinc/96/79/28/569967928.db2.gz BOXAAHUXFHQNMH-INIZCTEOSA-N -1 0 488.993 4.957 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)s1)c1ccccc1Cl ZINC000225002595 569968496 /nfs/dbraw/zinc/96/84/96/569968496.db2.gz GVKWMOFTAPINBW-UHFFFAOYSA-N -1 0 470.963 4.912 40 0 JJABRM O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000225082260 569973865 /nfs/dbraw/zinc/97/38/65/569973865.db2.gz FCEXFSNRERATLO-UHFFFAOYSA-N -1 0 456.907 4.587 40 0 JJABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408617835 569976398 /nfs/dbraw/zinc/97/63/98/569976398.db2.gz JXUUDCHELVHICV-UHFFFAOYSA-N -1 0 485.993 4.875 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)c1 ZINC000408622848 569978966 /nfs/dbraw/zinc/97/89/66/569978966.db2.gz NRRATPGNHFFVCI-UHFFFAOYSA-N -1 0 460.939 4.719 40 0 JJABRM CN([C@@H](Cc1ccccc1Sc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000225167197 569979637 /nfs/dbraw/zinc/97/96/37/569979637.db2.gz PXNDDGUHDWGTRB-FQEVSTJZSA-N -1 0 461.992 4.808 40 0 JJABRM CCn1c(S/C(=C\c2ccc(N3CCCCC3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630820 569982585 /nfs/dbraw/zinc/98/25/85/569982585.db2.gz BJLMTUYYUHUDEG-HKWRFOASSA-N -1 0 484.578 4.783 40 0 JJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)sc2c1CCC2 ZINC000408630980 569982678 /nfs/dbraw/zinc/98/26/78/569982678.db2.gz YSUTYLXBUBQVBH-UHFFFAOYSA-N -1 0 450.365 4.530 40 0 JJABRM CCCc1nc(SC(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631387 569982943 /nfs/dbraw/zinc/98/29/43/569982943.db2.gz IHLGNFKLKAXWME-MOSHPQCFSA-N -1 0 461.547 4.568 40 0 JJABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)ccc2O)C(=O)[O-])n[nH]1 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JJABRM Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000020495053 527385594 /nfs/dbraw/zinc/38/55/94/527385594.db2.gz VEVIZNCZKJOOMC-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C1 ZINC000008624046 527521085 /nfs/dbraw/zinc/52/10/85/527521085.db2.gz HQQLCJXKRGBJBA-SJLPKXTDSA-N -1 0 463.500 4.927 40 0 biogenic,in-vitro JJABRM COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)[O-])cc2)cc(OC)c1C ZINC000003948781 554471589 /nfs/dbraw/zinc/47/15/89/554471589.db2.gz WGABOZPQOOZAOI-UHFFFAOYSA-N -1 0 461.558 4.915 40 0 in-vitro JJABRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN3C(=O)/C(=C\c4ccccc4)N=C3c3ccccc3)cc21 ZINC000008892913 554781228 /nfs/dbraw/zinc/78/12/28/554781228.db2.gz PMRYLTICMDGOLX-YDZHTSKRSA-N -1 0 496.498 4.516 40 0 JJABRM CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000013670094 555560535 /nfs/dbraw/zinc/56/05/35/555560535.db2.gz AWSBNYOEXNKKAE-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1C ZINC000013672492 555564267 /nfs/dbraw/zinc/56/42/67/555564267.db2.gz NXZHWFDVHVOYSJ-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM Cc1cc(I)ccc1NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000013678355 555569396 /nfs/dbraw/zinc/56/93/96/555569396.db2.gz IDSCFHRYHUEMBW-UHFFFAOYSA-N -1 0 498.367 4.714 40 0 JJABRM Cc1ccc(C(=O)[O-])cc1NC(=O)COc1c(C)cc(Br)cc1Br ZINC000020144473 555664188 /nfs/dbraw/zinc/66/41/88/555664188.db2.gz JWWDXHDUPQLANG-UHFFFAOYSA-N -1 0 457.118 4.544 40 0 JJABRM CCSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000014269987 555760861 /nfs/dbraw/zinc/76/08/61/555760861.db2.gz XVMNKJYJYLDNRM-UHFFFAOYSA-N -1 0 456.380 4.524 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1 ZINC000014273915 555775085 /nfs/dbraw/zinc/77/50/85/555775085.db2.gz RJVPRSCUQAPRNO-UHFFFAOYSA-N -1 0 496.445 4.707 40 0 JJABRM C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000014397936 555803549 /nfs/dbraw/zinc/80/35/49/555803549.db2.gz FWJROIDEOBPVQQ-HNNXBMFYSA-N -1 0 459.593 4.647 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 ZINC000014398194 555803977 /nfs/dbraw/zinc/80/39/77/555803977.db2.gz OMBZRDZSQPUSNH-GOSISDBHSA-N -1 0 454.548 4.519 40 0 JJABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1C(=O)N1CCCCC1 ZINC000026116088 556246276 /nfs/dbraw/zinc/24/62/76/556246276.db2.gz LONHHNRTLZTECL-UHFFFAOYSA-N -1 0 458.527 4.854 40 0 JJABRM CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000030752551 556371555 /nfs/dbraw/zinc/37/15/55/556371555.db2.gz BNNHZYBMUUEOLZ-QFIPXVFZSA-N -1 0 484.574 4.609 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)c1 ZINC000030753624 556372222 /nfs/dbraw/zinc/37/22/22/556372222.db2.gz FXCQUNFUYVUNFQ-SFHVURJKSA-N -1 0 484.574 4.527 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)c(OC)c1 ZINC000030856379 556380219 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569896626 /nfs/dbraw/zinc/89/66/26/569896626.db2.gz DLHHPQKWOMSNOV-UHFFFAOYSA-N -1 0 486.977 4.751 40 0 JJABRM O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223016163 569896886 /nfs/dbraw/zinc/89/68/86/569896886.db2.gz DQHCLSDLIXUFBB-UHFFFAOYSA-N -1 0 485.005 4.619 40 0 JJABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 ZINC000223325792 569907611 /nfs/dbraw/zinc/90/76/11/569907611.db2.gz XXLNZLZBRXWYNW-RXYZOABWSA-N -1 0 483.977 4.845 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 ZINC000223512868 569914099 /nfs/dbraw/zinc/91/40/99/569914099.db2.gz KAPJMOTYGBLQKA-XZOQPEGZSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 ZINC000223513307 569914186 /nfs/dbraw/zinc/91/41/86/569914186.db2.gz DHUXZRHPKSXIOP-GOTSBHOMSA-N -1 0 456.527 4.608 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 ZINC000223515270 569914245 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LHBJMJMTHMQSLH-UHFFFAOYSA-N -1 0 479.385 4.911 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)cc3C)ccc2Cl)c1 ZINC000223959490 569928473 /nfs/dbraw/zinc/92/84/73/569928473.db2.gz PGIKRPFQRBMBET-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3)ccc2Cl)cc1 ZINC000223960828 569928489 /nfs/dbraw/zinc/92/84/89/569928489.db2.gz RGZPDNUVHUZZSV-UHFFFAOYSA-N -1 0 458.967 4.566 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)c(C)c1 ZINC000223964820 569928689 /nfs/dbraw/zinc/92/86/89/569928689.db2.gz ITBVCVHXVUSMSH-UHFFFAOYSA-N -1 0 458.967 4.566 40 0 JJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)c1 ZINC000223967035 569928858 /nfs/dbraw/zinc/92/88/58/569928858.db2.gz JJKPZRSRNMKBFC-UHFFFAOYSA-N -1 0 458.967 4.566 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)cc1 ZINC000224030074 569931234 /nfs/dbraw/zinc/93/12/34/569931234.db2.gz OJSHXERTYVFXNL-RPWUZVMVSA-N -1 0 485.521 4.946 40 0 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COc1ccc(-c2cc(C(=O)N(CC(=O)[O-])Cc3ccccc3OC)c3ccccc3n2)cc1 ZINC000257302939 570139374 /nfs/dbraw/zinc/13/93/74/570139374.db2.gz SFBHKBSVGOOEHK-UHFFFAOYSA-N -1 0 456.498 4.646 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1cccc(F)c1Oc1cccc(F)c1 ZINC000257308794 570140977 /nfs/dbraw/zinc/14/09/77/570140977.db2.gz TYCOXIBATGBFTP-UHFFFAOYSA-N -1 0 468.275 4.638 40 0 JJABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O ZINC000409136875 570142765 /nfs/dbraw/zinc/14/27/65/570142765.db2.gz VIBVNYPVGMJFFY-LZYBPNLTSA-N -1 0 482.739 4.802 40 0 JJABRM Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)c(OCc2ccc(Br)cc2)c1 ZINC000257319326 570144192 /nfs/dbraw/zinc/14/41/92/570144192.db2.gz VRXCCDHMTHYFTH-UHFFFAOYSA-N -1 0 478.339 4.594 40 0 JJABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccccc1F)O2 ZINC000257326043 570146177 /nfs/dbraw/zinc/14/61/77/570146177.db2.gz WVNRCFLFPASPID-LJAQVGFWSA-N -1 0 475.560 4.769 40 0 JJABRM COc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)[O-])c1 ZINC000257329658 570147361 /nfs/dbraw/zinc/14/73/61/570147361.db2.gz XKXASQADRMEDGN-UHFFFAOYSA-N -1 0 469.921 4.663 40 0 JJABRM CCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@](C)(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O1 ZINC000257333987 570148691 /nfs/dbraw/zinc/14/86/91/570148691.db2.gz YEAKPIXIOAKITL-SGIRGMQISA-N -1 0 475.969 4.677 40 0 JJABRM COc1cc(OC)c(OC)cc1CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1C(=O)[O-] ZINC000257344373 570151677 /nfs/dbraw/zinc/15/16/77/570151677.db2.gz ZWYARNWZELTZOA-UHFFFAOYSA-N -1 0 499.947 4.672 40 0 JJABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1 ZINC000409200388 570165078 /nfs/dbraw/zinc/16/50/78/570165078.db2.gz IAFLEKJPDBEDTC-BKUYFWCQSA-N -1 0 492.509 4.719 40 0 JJABRM [NH3+][C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C/CCCCC(F)(F)F)[C@@H](O)CCCC(=O)[O-])C(=O)[O-] ZINC000299888478 570177934 /nfs/dbraw/zinc/17/79/34/570177934.db2.gz KOJLKTXOQDHBBV-YUFUARKVSA-N -1 0 493.588 4.854 40 0 JJABRM COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000409235638 570179639 /nfs/dbraw/zinc/17/96/39/570179639.db2.gz CQRXITHCKMHVTB-XDHOZWIPSA-N -1 0 491.949 4.699 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408561289 570200924 /nfs/dbraw/zinc/20/09/24/570200924.db2.gz RVTQFHXXUFOZLZ-UHFFFAOYSA-N -1 0 490.965 4.809 40 0 JJABRM COc1ccc(Cl)cc1CN(C(=O)c1ccccc1)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408569797 570204440 /nfs/dbraw/zinc/20/44/40/570204440.db2.gz XYPRKYYLTHWUHZ-UHFFFAOYSA-N -1 0 480.948 4.730 40 0 JJABRM COc1cc(NC(=O)C2CCCCC2)c(OC)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000001324375 194085395 /nfs/dbraw/zinc/08/53/95/194085395.db2.gz BTHDSNVWDQVEIZ-UHFFFAOYSA-N -1 0 497.411 4.786 40 0 JJABRM O=C(Nc1cc2c(cc1Cl)OCCO2)c1cc(Br)cc(Br)c1[O-] ZINC000001504068 194125992 /nfs/dbraw/zinc/12/59/92/194125992.db2.gz SKWBRCOZMUORNL-UHFFFAOYSA-N -1 0 463.509 4.594 40 0 JJABRM Cc1ccc2c(c1)c1nnc(SCC(=O)N(Cc3ccccc3)c3ccccc3)nc1n2CC(=O)[O-] ZINC000003874133 194365857 /nfs/dbraw/zinc/36/58/57/194365857.db2.gz XAIOSRYIAKUITD-UHFFFAOYSA-N -1 0 497.580 4.698 40 0 JJABRM CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)c2)cc1 ZINC000020483766 519022379 /nfs/dbraw/zinc/02/23/79/519022379.db2.gz UDGNYCJGLOHUBB-UHFFFAOYSA-N -1 0 465.575 4.860 40 0 JJABRM CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnnn2CC)cc1 ZINC000065740917 521607200 /nfs/dbraw/zinc/60/72/00/521607200.db2.gz YDHVZUNUEWIVIB-UHFFFAOYSA-N -1 0 468.517 4.522 40 0 in-vitro JJABRM CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020452316 522883226 /nfs/dbraw/zinc/88/32/26/522883226.db2.gz NQBQZQVMPNXLON-QHCPKHFHSA-N -1 0 498.601 4.918 40 0 JJABRM CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000044848841 522887227 /nfs/dbraw/zinc/88/72/27/522887227.db2.gz JCQJILZDFNRBJY-QHCPKHFHSA-N -1 0 484.574 4.609 40 0 JJABRM CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000020490643 522919519 /nfs/dbraw/zinc/91/95/19/522919519.db2.gz GKEJOTYDZIKPQH-IBGZPJMESA-N -1 0 477.011 4.749 40 0 JJABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000022515722 523045927 /nfs/dbraw/zinc/04/59/27/523045927.db2.gz BGTIVFBQDOMSQY-XMMPIXPASA-N -1 0 490.585 4.844 40 0 JJABRM COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)n2)cc1OC ZINC000006088841 523169559 /nfs/dbraw/zinc/16/95/59/523169559.db2.gz IBEVLYOUBIBJTL-UHFFFAOYSA-N -1 0 497.602 4.779 40 0 JJABRM COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1Br ZINC000016226597 523682185 /nfs/dbraw/zinc/68/21/85/523682185.db2.gz HJFJOWQOPPUMKV-UHFFFAOYSA-N -1 0 478.151 4.590 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)n1 ZINC000020499465 524591446 /nfs/dbraw/zinc/59/14/46/524591446.db2.gz WIQUCRKWNNJRRB-UHFFFAOYSA-N -1 0 488.569 4.726 40 0 JJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000022508880 525143892 /nfs/dbraw/zinc/14/38/92/525143892.db2.gz FPWUZMVYQCPLQH-MRXNPFEDSA-N -1 0 458.967 4.949 40 0 JJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1OC ZINC000044849059 525144320 /nfs/dbraw/zinc/14/43/20/525144320.db2.gz FGKNKPDJDSPPAP-MRXNPFEDSA-N -1 0 488.993 4.957 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)cc1C ZINC000022527546 525297093 /nfs/dbraw/zinc/29/70/93/525297093.db2.gz MBXWUGDIHYHAPM-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1OC ZINC000022519072 525315084 /nfs/dbraw/zinc/31/50/84/525315084.db2.gz YBLQEMLFUCUMAB-HNNXBMFYSA-N -1 0 474.966 4.649 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020368305 525579708 /nfs/dbraw/zinc/57/97/08/525579708.db2.gz GJGGDJGQHZPSAD-FQEVSTJZSA-N -1 0 462.358 4.762 40 0 JJABRM Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000009259541 526097796 /nfs/dbraw/zinc/09/77/96/526097796.db2.gz UXBDNIAEIGUPCL-UDWIEESQSA-N -1 0 475.595 4.503 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccccc1OCc1ccccc1 ZINC000044947773 527255510 /nfs/dbraw/zinc/25/55/10/527255510.db2.gz OGVXSJMUPAMHJO-UHFFFAOYSA-N -1 0 459.527 4.714 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(OCc2ccccc2Cl)cc1 ZINC000044844777 527257047 /nfs/dbraw/zinc/25/70/47/527257047.db2.gz NLICFURGAHOOOM-UHFFFAOYSA-N -1 0 494.960 4.762 40 0 JJABRM COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)n2)cc1 ZINC000000853365 553799147 /nfs/dbraw/zinc/79/91/47/553799147.db2.gz LTOGQHKUBVEDLX-UHFFFAOYSA-N -1 0 467.576 4.770 40 0 JJABRM COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1C ZINC000000907183 553839644 /nfs/dbraw/zinc/83/96/44/553839644.db2.gz ZZPRPTACEBIVEV-UHFFFAOYSA-N -1 0 474.542 4.680 40 0 JJABRM COc1cc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O ZINC000002750999 554326102 /nfs/dbraw/zinc/32/61/02/554326102.db2.gz SSSOQEUVHUJZEC-XMMPIXPASA-N -1 0 455.470 4.547 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000008832807 554728378 /nfs/dbraw/zinc/72/83/78/554728378.db2.gz SIKBJYBDUSVJPH-UHFFFAOYSA-N -1 0 487.654 4.910 40 0 JJABRM O=C([O-])Cc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 ZINC000009200134 554971727 /nfs/dbraw/zinc/97/17/27/554971727.db2.gz FCSPFZLECMXMOJ-UHFFFAOYSA-N -1 0 459.527 4.608 40 0 JJABRM COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)[O-] ZINC000009233376 555006237 /nfs/dbraw/zinc/00/62/37/555006237.db2.gz ITYWSEXXBLDWHK-CAOOACKPSA-N -1 0 468.314 4.702 40 0 JJABRM O=S(=O)([N-]c1ccccc1Sc1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585814 555523927 /nfs/dbraw/zinc/52/39/27/555523927.db2.gz ARBIWIDCTQEAHI-UHFFFAOYSA-N -1 0 470.597 4.677 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OCc4ccccc4)c3)C(=O)[N-]C2=S)cc1 ZINC000009972945 555572918 /nfs/dbraw/zinc/57/29/18/555572918.db2.gz MVYMFECIPHSXST-PXLXIMEGSA-N -1 0 472.566 4.668 40 0 JJABRM CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020046807 555617183 /nfs/dbraw/zinc/61/71/83/555617183.db2.gz XDFXSQZJNKXQCK-QFIPXVFZSA-N -1 0 484.574 4.609 40 0 JJABRM CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000013778500 555617491 /nfs/dbraw/zinc/61/74/91/555617491.db2.gz ATHOVTVQXVQWNU-ZNZIZOMTSA-N -1 0 472.541 4.925 40 0 JJABRM Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc(C)c1Cl ZINC000020111087 555647562 /nfs/dbraw/zinc/64/75/62/555647562.db2.gz IVXICDWPFBZHCK-MRXNPFEDSA-N -1 0 459.955 4.559 40 0 JJABRM CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000010366994 555698216 /nfs/dbraw/zinc/69/82/16/555698216.db2.gz OQOSRWJWRPJAAK-UHFFFAOYSA-N -1 0 452.576 4.938 40 0 JJABRM CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000014153235 555709144 /nfs/dbraw/zinc/70/91/44/555709144.db2.gz MXZVKEIONDTTLC-UHFFFAOYSA-N -1 0 471.966 4.968 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)c1 ZINC000014153748 555710081 /nfs/dbraw/zinc/71/00/81/555710081.db2.gz TXVMBDYKPXTYSC-UHFFFAOYSA-N -1 0 461.008 4.971 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2Cl)cc1 ZINC000014155653 555714357 /nfs/dbraw/zinc/71/43/57/555714357.db2.gz ITLQHLSTVMPUFJ-UHFFFAOYSA-N -1 0 498.004 4.938 40 0 JJABRM COc1c(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc2ccccc2c1Br ZINC000014270039 555760924 /nfs/dbraw/zinc/76/09/24/555760924.db2.gz BBGJLIDVBCBQFK-UHFFFAOYSA-N -1 0 473.348 4.744 40 0 JJABRM Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000014405175 555807600 /nfs/dbraw/zinc/80/76/00/555807600.db2.gz WNXLDLGIZXVWLD-UHFFFAOYSA-N -1 0 460.559 4.851 40 0 JJABRM C[C@@H](Cc1ccccc1)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000015722162 555956844 /nfs/dbraw/zinc/95/68/44/555956844.db2.gz IGRGLXHQUZGSMV-AVRWGWEMSA-N -1 0 473.525 4.543 40 0 JJABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc([N-]S(=O)(=O)c3cccs3)cc1)CCCC2 ZINC000026114224 556245025 /nfs/dbraw/zinc/24/50/25/556245025.db2.gz AIZYMWKXOMAWFK-UHFFFAOYSA-N -1 0 490.628 4.918 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)c1 ZINC000030756807 556373619 /nfs/dbraw/zinc/37/36/19/556373619.db2.gz IKAJEKMRCAQQSK-LJQANCHMSA-N -1 0 498.601 4.836 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)n1 ZINC000030871694 556385521 /nfs/dbraw/zinc/38/55/21/556385521.db2.gz VKUUUOTUASQJEP-XQNSMLJCSA-N -1 0 474.542 4.667 40 0 JJABRM CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116365 556423328 /nfs/dbraw/zinc/42/33/28/556423328.db2.gz IWQQUIHGYZNCSO-UHFFFAOYSA-N -1 0 488.201 4.831 40 0 JJABRM C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N(CCCCC(=O)[O-])C3)O2 ZINC000514288104 560035483 /nfs/dbraw/zinc/03/54/83/560035483.db2.gz OPCQWQMQPFYESC-MSYQQULLSA-N -1 0 485.621 4.510 40 0 biogenic,in-vitro JJABRM COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)[O-])C=C3C)nc2c1 ZINC000072321026 560077802 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SNOYOBAZKWSGPR-OSICKASQSA-N -1 0 466.759 4.920 40 0 JJABRM CCOc1cc(/C=C/C(=O)N[C@H](C)C(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000062715597 569614420 /nfs/dbraw/zinc/61/44/20/569614420.db2.gz PONINBRVOJEVIO-MMQHEFTJSA-N -1 0 482.758 4.683 40 0 JJABRM COc1cc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000062715931 569614553 /nfs/dbraw/zinc/61/45/53/569614553.db2.gz PQDYGGQAZUWLPA-IBDYFIJFSA-N -1 0 496.785 4.929 40 0 JJABRM COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000033609547 569628791 /nfs/dbraw/zinc/62/87/91/569628791.db2.gz QMSSAAOSKISNJI-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000033655866 569629886 /nfs/dbraw/zinc/62/98/86/569629886.db2.gz MFPBMTGUSPIALQ-PDGQHHTCSA-N -1 0 453.451 4.679 40 0 JJABRM Cc1cc(Br)ccc1N1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)[N-]C1=S ZINC000033714948 569631459 /nfs/dbraw/zinc/63/14/59/569631459.db2.gz BNZCKKOFGFCULE-GZTJUZNOSA-N -1 0 479.359 4.907 40 0 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O=C1N[C@@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000035980691 569742404 /nfs/dbraw/zinc/74/24/04/569742404.db2.gz DYFOYFYHPYACAC-BXWFABGCSA-N -1 0 470.856 4.765 40 0 JJABRM C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100765283 569769286 /nfs/dbraw/zinc/76/92/86/569769286.db2.gz JVVQEBDBIRUGIE-XYJFISCASA-N -1 0 483.948 4.888 40 0 JJABRM C[C@]12C[C@H](CC(C)(C)C1)[N@@H+]([C@H](C(=O)[O-])c1cn(CC(=O)[O-])c3cc(Br)ccc13)C2 ZINC000036370033 569773392 /nfs/dbraw/zinc/77/33/92/569773392.db2.gz NEPXIQVITSBKRX-DVXDUOKCSA-N -1 0 463.372 4.515 40 0 JJABRM CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000038772127 569807617 /nfs/dbraw/zinc/80/76/17/569807617.db2.gz XGSRHQGWDYLQBB-QHCPKHFHSA-N -1 0 498.601 4.918 40 0 JJABRM COc1ccc(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000104168421 569842347 /nfs/dbraw/zinc/84/23/47/569842347.db2.gz WTLHHEWNZALMIU-GOSISDBHSA-N -1 0 474.465 4.649 40 0 JJABRM O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C([O-])=C(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN21 ZINC000104267932 569844365 /nfs/dbraw/zinc/84/43/65/569844365.db2.gz DKCIDPGDSNGZMM-LKTXNROYSA-N -1 0 499.364 4.573 40 0 JJABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c1OCC(=O)[O-] ZINC000106741385 569855371 /nfs/dbraw/zinc/85/53/71/569855371.db2.gz WJCDZBACCWKQTN-MFOYZWKCSA-N -1 0 465.886 4.578 40 0 JJABRM O=C([O-])/C=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000107843784 569857685 /nfs/dbraw/zinc/85/76/85/569857685.db2.gz YYBOWSOFPVMSRF-SNAWJCMRSA-N -1 0 457.074 4.797 40 0 JJABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)o1 ZINC000107894415 569857808 /nfs/dbraw/zinc/85/78/08/569857808.db2.gz RJFJIKZPJRIRIO-VXLYETTFSA-N -1 0 467.455 4.569 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)o1 ZINC000108131262 569858787 /nfs/dbraw/zinc/85/87/87/569858787.db2.gz OLXZZTUOWZPAPT-GRSHGNNSSA-N -1 0 484.436 4.598 40 0 JJABRM CC1(C)Oc2ccc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])cc2O1 ZINC000143114782 569867608 /nfs/dbraw/zinc/86/76/08/569867608.db2.gz SHZLOTJPHMTVDI-JOCHJYFZSA-N -1 0 459.498 4.728 40 0 JJABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000216249700 569878014 /nfs/dbraw/zinc/87/80/14/569878014.db2.gz VEAFGFHSPYPIPU-OAQYLSRUSA-N -1 0 467.572 4.893 40 0 JJABRM COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1OC ZINC000216440346 569878932 /nfs/dbraw/zinc/87/89/32/569878932.db2.gz WLMDUGZGWKOUMM-UHFFFAOYSA-N -1 0 488.993 4.705 40 0 JJABRM CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000216457213 569879020 /nfs/dbraw/zinc/87/90/20/569879020.db2.gz CRKQODFDQQDKMI-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c2ccccc12 ZINC000222594520 569886572 /nfs/dbraw/zinc/88/65/72/569886572.db2.gz RLUANZWUQNQCBL-UHFFFAOYSA-N -1 0 468.918 4.571 40 0 JJABRM COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000223074252 569898636 /nfs/dbraw/zinc/89/86/36/569898636.db2.gz JKUSHWLKGAEQCK-LEWJYISDSA-N -1 0 471.966 4.702 40 0 JJABRM COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000223074191 569898644 /nfs/dbraw/zinc/89/86/44/569898644.db2.gz JKUSHWLKGAEQCK-RTWAWAEBSA-N -1 0 471.966 4.702 40 0 JJABRM COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223433473 569911259 /nfs/dbraw/zinc/91/12/59/569911259.db2.gz OLVHUQXGXHHHLH-DQEYMECFSA-N -1 0 484.581 4.752 40 0 JJABRM COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223433733 569911275 /nfs/dbraw/zinc/91/12/75/569911275.db2.gz XVSXPAKACXLILO-DQEYMECFSA-N -1 0 484.581 4.752 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000223451581 569911770 /nfs/dbraw/zinc/91/17/70/569911770.db2.gz BRSNTUUWRRNUJN-UHFFFAOYSA-N -1 0 493.781 4.560 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 ZINC000223475736 569912596 /nfs/dbraw/zinc/91/25/96/569912596.db2.gz UQZZGLWLYSSPQO-GOTSBHOMSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 ZINC000223475693 569912607 /nfs/dbraw/zinc/91/26/07/569912607.db2.gz UQZZGLWLYSSPQO-XZOQPEGZSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1 ZINC000223513214 569914166 /nfs/dbraw/zinc/91/41/66/569914166.db2.gz DHUXZRHPKSXIOP-PKTZIBPZSA-N -1 0 456.527 4.608 40 0 JJABRM CC(C)Oc1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000223516994 569914310 /nfs/dbraw/zinc/91/43/10/569914310.db2.gz RROBEXSMWFUXOO-UHFFFAOYSA-N -1 0 487.390 4.685 40 0 JJABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)s2)cc1 ZINC000223790696 569923459 /nfs/dbraw/zinc/92/34/59/569923459.db2.gz HOEPDBUWMSVDDF-UHFFFAOYSA-N -1 0 476.889 4.572 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)o1 ZINC000223873531 569925851 /nfs/dbraw/zinc/92/58/51/569925851.db2.gz VGWRPSBMABDZBG-XZOQPEGZSA-N -1 0 457.511 4.923 40 0 JJABRM CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223908096 569926880 /nfs/dbraw/zinc/92/68/80/569926880.db2.gz FUGOYCAOUPVHGP-DQEYMECFSA-N -1 0 483.597 4.814 40 0 JJABRM CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223908253 569926937 /nfs/dbraw/zinc/92/69/37/569926937.db2.gz FUGOYCAOUPVHGP-JWQCQUIFSA-N -1 0 483.597 4.814 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3)ccc2Cl)c1 ZINC000223958612 569928410 /nfs/dbraw/zinc/92/84/10/569928410.db2.gz DVFLUTPPBDEOBU-UHFFFAOYSA-N -1 0 458.967 4.566 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3Cl)ccc2Cl)cc1 ZINC000223960608 569928496 /nfs/dbraw/zinc/92/84/96/569928496.db2.gz QLFZWHKHKFNVPX-UHFFFAOYSA-N -1 0 479.385 4.911 40 0 JJABRM COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000223970120 569928942 /nfs/dbraw/zinc/92/89/42/569928942.db2.gz COXOGMNOYMDHGB-UHFFFAOYSA-N -1 0 488.993 4.575 40 0 JJABRM COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000223970369 569928948 /nfs/dbraw/zinc/92/89/48/569928948.db2.gz AWNFCIJLFMXHDN-UHFFFAOYSA-N -1 0 488.993 4.575 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)s1)c1ccc(Cl)cc1 ZINC000224033358 569931261 /nfs/dbraw/zinc/93/12/61/569931261.db2.gz VQELGMOSNUBJAJ-UHFFFAOYSA-N -1 0 463.755 4.551 40 0 JJABRM CC(C)(C)c1ccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000224238960 569937650 /nfs/dbraw/zinc/93/76/50/569937650.db2.gz MHXOJLYPYIDHFT-UHFFFAOYSA-N -1 0 458.605 4.655 40 0 JJABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c1 ZINC000224409212 569943683 /nfs/dbraw/zinc/94/36/83/569943683.db2.gz XHFINYVVYAEUOD-GOTSBHOMSA-N -1 0 458.518 4.887 40 0 JJABRM COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000224578148 569949311 /nfs/dbraw/zinc/94/93/11/569949311.db2.gz PWXASTDXDIAHEZ-DNQXCXABSA-N -1 0 470.554 4.756 40 0 JJABRM Cc1cc(C)cc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 ZINC000224986613 569967430 /nfs/dbraw/zinc/96/74/30/569967430.db2.gz PUXNDAYXLYUWND-UHFFFAOYSA-N -1 0 457.364 4.515 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 ZINC000408615092 569974434 /nfs/dbraw/zinc/97/44/34/569974434.db2.gz LRVYLSOVZLWGPN-UHFFFAOYSA-N -1 0 452.488 4.503 40 0 JJABRM CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000408616353 569975450 /nfs/dbraw/zinc/97/54/50/569975450.db2.gz XWSRNPIZHAHHKH-UHFFFAOYSA-N -1 0 471.966 4.968 40 0 JJABRM CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)[O-] ZINC000225167252 569979600 /nfs/dbraw/zinc/97/96/00/569979600.db2.gz VUUXOBDWFKKTFB-FQEVSTJZSA-N -1 0 463.914 4.733 40 0 JJABRM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3ccccc3c2)cc1OC ZINC000408629940 569982036 /nfs/dbraw/zinc/98/20/36/569982036.db2.gz KUWHORFIOWZEKV-UHFFFAOYSA-N -1 0 490.581 4.630 40 0 JJABRM CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408630382 569982172 /nfs/dbraw/zinc/98/21/72/569982172.db2.gz SUVCOTAYQHTJRG-UHFFFAOYSA-N -1 0 485.993 4.921 40 0 JJABRM CCc1nc(SC(=Cc2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])n[nH]1 ZINC000408630497 569982317 /nfs/dbraw/zinc/98/23/17/569982317.db2.gz ANGSFWXPLXHHJF-BOPFTXTBSA-N -1 0 460.353 4.926 40 0 JJABRM CCOc1c(Br)cc(Br)cc1C=C(Sc1n[nH]c(CC)n1)C(=O)[O-] ZINC000408630727 569982492 /nfs/dbraw/zinc/98/24/92/569982492.db2.gz CFXLBXKQXKSIFB-WDZFZDKYSA-N -1 0 477.178 4.509 40 0 JJABRM COc1cc(OC)c(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])c(OC)c1 ZINC000408631097 569982740 /nfs/dbraw/zinc/98/27/40/569982740.db2.gz BWZZBNWEWXRUEO-ZDLGFXPLSA-N -1 0 478.910 4.642 40 0 JJABRM CCN(CC)c1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])o1 ZINC000408631754 569983197 /nfs/dbraw/zinc/98/31/97/569983197.db2.gz GEIBFADTEXVGHL-RGEXLXHISA-N -1 0 472.567 4.639 40 0 JJABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])c(Br)cc1OCc1ccccc1 ZINC000408632136 569983499 /nfs/dbraw/zinc/98/34/99/569983499.db2.gz NRZHQULASXKMDU-NVMNQCDNSA-N -1 0 477.336 4.946 40 0 JJABRM CCCOc1ccc(/C=C(/Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc1 ZINC000408632442 569983696 /nfs/dbraw/zinc/98/36/96/569983696.db2.gz IWDNZLOQGJBFSM-CIAFOILYSA-N -1 0 469.563 4.989 40 0 JJABRM CCn1c(S/C(=C\c2ccc(Br)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632849 569984026 /nfs/dbraw/zinc/98/40/26/569984026.db2.gz KSJCELAOSZSRPV-GDNBJRDFSA-N -1 0 480.340 4.556 40 0 JJABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OC)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634004 569984905 /nfs/dbraw/zinc/98/49/05/569984905.db2.gz QWDZESYKKRPLSW-ODLFYWEKSA-N -1 0 475.954 4.862 40 0 JJABRM CCn1c(S/C(=C\c2ccc(OC(C)C)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634517 569985149 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JJABRM Cc1cc(C(C)C)cc(OCC(=O)[O-])c1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 ZINC000257200656 570108048 /nfs/dbraw/zinc/10/80/48/570108048.db2.gz AEGYHLTUQUOZFQ-OBTVHEKISA-N -1 0 487.568 4.571 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(C(=O)c4ccc(C(=O)[O-])cc4)[C@H]3C[C@@H]21 ZINC000257209939 570111026 /nfs/dbraw/zinc/11/10/26/570111026.db2.gz BSMURPLFDLWDGS-BLKABHOGSA-N -1 0 455.938 4.960 40 0 JJABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccc(F)cc3)CC(=O)[O-])ccc2O1 ZINC000257211450 570111440 /nfs/dbraw/zinc/11/14/40/570111440.db2.gz BYXDXSOBFORUIR-MHZLTWQESA-N -1 0 465.496 4.671 40 0 JJABRM CCCOc1ccc(CC(=O)[O-])cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O1 ZINC000257214798 570112486 /nfs/dbraw/zinc/11/24/86/570112486.db2.gz CNLPPJTZCRKXSV-ZEVJAHDQSA-N -1 0 489.996 4.606 40 0 JJABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257217328 570113372 /nfs/dbraw/zinc/11/33/72/570113372.db2.gz CYMHPTIWZHPFPI-LJAQVGFWSA-N -1 0 475.560 4.851 40 0 JJABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(F)cc2)O3)c1 ZINC000257223695 570115173 /nfs/dbraw/zinc/11/51/73/570115173.db2.gz DYNUNTSLEKWQGU-GDLZYMKVSA-N -1 0 475.560 4.769 40 0 JJABRM COc1cc(CN(C(=O)COc2c(F)cccc2C(=O)[O-])[C@H](C)c2ccccc2)cc(OC)c1OC ZINC000257224330 570115463 /nfs/dbraw/zinc/11/54/63/570115463.db2.gz FBINOTKVEXZSDJ-QGZVFWFLSA-N -1 0 497.519 4.719 40 0 JJABRM CC(C)c1ccc(N[C@H]2CC[C@@H](C(=O)N(CCC(=O)[O-])CCc3ccccc3)CC[C@@H]2O)cc1 ZINC000257227115 570116130 /nfs/dbraw/zinc/11/61/30/570116130.db2.gz FNTIYGCHVJQIGH-AFESJLNVSA-N -1 0 466.622 4.688 40 0 JJABRM COc1ccc(CN(C(=O)COc2cc(OC)ccc2C(=O)[O-])[C@H](C)c2ccccc2)c(OC)c1 ZINC000257235612 570118765 /nfs/dbraw/zinc/11/87/65/570118765.db2.gz GYPJBARMIPJMNM-GOSISDBHSA-N -1 0 479.529 4.579 40 0 JJABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(F)c3F)ccc2O1 ZINC000257237621 570119455 /nfs/dbraw/zinc/11/94/55/570119455.db2.gz HHIKPKYZCODHRU-SANMLTNESA-N -1 0 469.459 4.767 40 0 JJABRM CC(C)COc1ccc(C(=O)[O-])cc1[C@H]1C[C@](C)(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O1 ZINC000257242009 570120774 /nfs/dbraw/zinc/12/07/74/570120774.db2.gz IAQDXMFOQHEMIZ-PPJWLVRDSA-N -1 0 489.996 4.923 40 0 JJABRM O=C([O-])c1sc2ccccc2c1C[C@@H]1CCCN1CC(=O)Nc1nc2ccc(F)cc2s1 ZINC000257243648 570121161 /nfs/dbraw/zinc/12/11/61/570121161.db2.gz IHXSEBSOENZTMN-AWEZNQCLSA-N -1 0 469.563 4.994 40 0 JJABRM CC1(C)Cc2ccccc2[C@@H]2OCC3(CCN(C(=O)c4cccc(OCC(=O)[O-])c4)CC3)C[C@H]21 ZINC000257249535 570123010 /nfs/dbraw/zinc/12/30/10/570123010.db2.gz JIUPXBNOEFLRQJ-NOZRDPDXSA-N -1 0 463.574 4.733 40 0 JJABRM COc1ccccc1CN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)cc1)O2 ZINC000257249905 570123208 /nfs/dbraw/zinc/12/32/08/570123208.db2.gz JKFILTDBDCPDDD-MUUNZHRXSA-N -1 0 493.987 4.941 40 0 JJABRM CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409086744 570123422 /nfs/dbraw/zinc/12/34/22/570123422.db2.gz WPVHKYXXKYIIKK-QNGOZBTKSA-N -1 0 450.560 4.696 40 0 JJABRM CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3CC(=O)Nc3cccc(C(=O)[O-])c3)O[C@H]21 ZINC000257251976 570123725 /nfs/dbraw/zinc/12/37/25/570123725.db2.gz JTCLMXFZPAKJDI-DEJKCJRPSA-N -1 0 494.588 4.504 40 0 JJABRM C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(F)cc3)ccc2O1 ZINC000257259047 570125938 /nfs/dbraw/zinc/12/59/38/570125938.db2.gz KWQIUZHFNVKSPI-AREMUKBSSA-N -1 0 451.469 4.628 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)[O-])c4)C[C@@H]3C[C@H]21 ZINC000257259548 570126148 /nfs/dbraw/zinc/12/61/48/570126148.db2.gz KYWSKCAHKZLZBD-GGWAELBDSA-N -1 0 485.964 4.583 40 0 JJABRM COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)[O-])c(CCCN(C)c3ccccc3)n2)c1 ZINC000257264508 570127797 /nfs/dbraw/zinc/12/77/97/570127797.db2.gz LUSMTKOZJUJUHN-XMMPIXPASA-N -1 0 476.577 4.603 40 0 JJABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@H](O)CC)n1 ZINC000257277242 570131786 /nfs/dbraw/zinc/13/17/86/570131786.db2.gz NXAGIEJGJKBOLR-GOSISDBHSA-N -1 0 468.550 4.882 40 0 JJABRM O=C1Nc2ccccc2S/C1=C\c1cc(Br)c([O-])c(I)c1 ZINC000409111287 570132347 /nfs/dbraw/zinc/13/23/47/570132347.db2.gz BIEZDCBTCJGENS-QPEQYQDCSA-N -1 0 474.117 4.845 40 0 JJABRM C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2O1 ZINC000257278908 570132396 /nfs/dbraw/zinc/13/23/96/570132396.db2.gz OEDNTAXBYVXKGQ-GDLZYMKVSA-N -1 0 475.560 4.851 40 0 JJABRM COc1ccc(Nc2ncccc2C(=O)N(CCC(=O)[O-])CCc2cccc(Cl)c2)cc1 ZINC000257282097 570133335 /nfs/dbraw/zinc/13/33/35/570133335.db2.gz OSIBDZVZUAQVJT-UHFFFAOYSA-N -1 0 453.926 4.647 40 0 JJABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(CCc1ccccc1)Cc1cn(C)c2ccccc12 ZINC000257292550 570136223 /nfs/dbraw/zinc/13/62/23/570136223.db2.gz QMBFLHFFOJAZRR-UHFFFAOYSA-N -1 0 472.541 4.535 40 0 JJABRM Cc1ccc(Oc2c(F)cccc2C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000257292820 570136333 /nfs/dbraw/zinc/13/63/33/570136333.db2.gz QNBVHTIQLGGAPH-UHFFFAOYSA-N -1 0 464.312 4.808 40 0 JJABRM COc1cccc(CN(Cc2ccccc2)C(=O)COc2c(Cl)cccc2C(=O)[O-])c1OC ZINC000257298070 570137890 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LCRHAQMFHBMLFN-UHFFFAOYSA-N -1 0 460.939 4.800 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1NC(=O)c1ccccc1F ZINC000408560002 570200171 /nfs/dbraw/zinc/20/01/71/570200171.db2.gz OABUIHHGZLSMHV-UHFFFAOYSA-N -1 0 458.511 4.595 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408561461 570201020 /nfs/dbraw/zinc/20/10/20/570201020.db2.gz SSLWCGULPWOQEC-UHFFFAOYSA-N -1 0 490.965 4.809 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408561641 570201168 /nfs/dbraw/zinc/20/11/68/570201168.db2.gz UMZJRVNWZLMSAO-UHFFFAOYSA-N -1 0 490.965 4.809 40 0 JJABRM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408561934 570201326 /nfs/dbraw/zinc/20/13/26/570201326.db2.gz LUJSBCFMJNRVRV-UHFFFAOYSA-N -1 0 480.735 4.841 40 0 JJABRM O=C([O-])c1cc(N(Cc2ccc(Br)cc2)C(=O)c2ccccc2)ccc1N1CCOCC1 ZINC000408568436 570204291 /nfs/dbraw/zinc/20/42/91/570204291.db2.gz ULGCGVUIFXLCRD-UHFFFAOYSA-N -1 0 495.373 4.831 40 0 JJABRM O=C([O-])c1cc(N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2)ccc1N1CCOCC1 ZINC000408570076 570204567 /nfs/dbraw/zinc/20/45/67/570204567.db2.gz YNUMOXZREVAXBX-UHFFFAOYSA-N -1 0 450.922 4.722 40 0 JJABRM COc1cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)c(OC)cc1Cl ZINC000408593290 570209730 /nfs/dbraw/zinc/20/97/30/570209730.db2.gz NFADPQJWLRGVSP-UHFFFAOYSA-N -1 0 466.987 4.529 40 0 JJABRM COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3ccc(Cl)cc3)CC[C@H]1CC(=O)[O-])=NCC2 ZINC000049590416 291545578 /nfs/dbraw/zinc/54/55/78/291545578.db2.gz PBWOBPXSRSZSPX-WMZOPIPTSA-N -1 0 499.995 4.737 40 0 biogenic,in-vitro JJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccccc1I ZINC000003076113 194224366 /nfs/dbraw/zinc/22/43/66/194224366.db2.gz GJGGKGYLAPNDBE-UHFFFAOYSA-N -1 0 496.924 4.774 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]c2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)cc1 ZINC000003839989 194362684 /nfs/dbraw/zinc/36/26/84/194362684.db2.gz BTKHQRYVGBORHD-PRKTUJHUSA-N -1 0 460.621 4.506 40 0 biogenic,in-vitro JJABRM 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COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000020492756 525109395 /nfs/dbraw/zinc/10/93/95/525109395.db2.gz JMEJXUIPXQZMPF-KRWDZBQOSA-N -1 0 486.615 4.932 40 0 JJABRM Cc1ccc(OCc2nc3ccccc3c(=O)n2[N-]C(=O)C(Cl)(Cl)Cl)c(C(C)C)c1 ZINC000033701781 525449852 /nfs/dbraw/zinc/44/98/52/525449852.db2.gz KRZWRJSUAYUFOJ-UHFFFAOYSA-N -1 0 468.768 4.848 40 0 JJABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccccc1Cl ZINC000016449268 526342794 /nfs/dbraw/zinc/34/27/94/526342794.db2.gz GKZWLMRFRZFTBZ-UHFFFAOYSA-N -1 0 492.576 4.690 40 0 JJABRM O=C([O-])c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000006162672 526375303 /nfs/dbraw/zinc/37/53/03/526375303.db2.gz LXYPEVKBSIEINB-UHFFFAOYSA-N -1 0 479.341 4.526 40 0 JJABRM [NH3+][C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(F)(F)F)[C@@H](O)CCCC(=O)[O-])C(=O)[O-] ZINC000033954358 527334213 /nfs/dbraw/zinc/33/42/13/527334213.db2.gz KOJLKTXOQDHBBV-SKJZCNKWSA-N -1 0 493.588 4.854 40 0 JJABRM Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)[N-]c1cnc2ccccc2c1 ZINC000000832273 553790775 /nfs/dbraw/zinc/79/07/75/553790775.db2.gz NMGKMOBGRSBUHM-UHFFFAOYSA-N -1 0 472.975 4.830 40 0 JJABRM COc1cc([C@H]2c3cc4c(cc3O[C@H](Nc3ccc(C(=O)[O-])cc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000005742323 554493560 /nfs/dbraw/zinc/49/35/60/554493560.db2.gz JHSXJMVGOLVTFP-XMJKUIDKSA-N -1 0 493.512 4.738 40 0 JJABRM COc1ccc(-c2nnc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000009062339 554879764 /nfs/dbraw/zinc/87/97/64/554879764.db2.gz VKMGSNPSQUHMTB-UHFFFAOYSA-N -1 0 480.571 4.575 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 ZINC000009234063 555007338 /nfs/dbraw/zinc/00/73/38/555007338.db2.gz ZDPIIABNJKZPSH-RGVLZGJSSA-N -1 0 480.473 4.767 40 0 JJABRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O ZINC000009310933 555086920 /nfs/dbraw/zinc/08/69/20/555086920.db2.gz OPYLFLYUKYYUQR-JFENUBAZSA-N -1 0 489.933 4.605 40 0 JJABRM COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]2C(=O)c2cccc3c2CCCC3)cc1 ZINC000009489425 555264344 /nfs/dbraw/zinc/26/43/44/555264344.db2.gz CXOXMHMDZVNXID-DXIQSLLYSA-N -1 0 481.595 4.514 40 0 JJABRM CC(=O)c1c2[n-]n(-c3nc4ccccc4s3)c(=O)c2c(C)n(CCc2c[nH]c3ccccc23)c1=O ZINC000019894171 555531878 /nfs/dbraw/zinc/53/18/78/555531878.db2.gz LYTYMRZHRYVEBG-UHFFFAOYSA-N -1 0 483.553 4.689 40 0 JJABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000019931604 555549087 /nfs/dbraw/zinc/54/90/87/555549087.db2.gz XJNXOISSCOVXMV-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)n1 ZINC000019934612 555551959 /nfs/dbraw/zinc/55/19/59/555551959.db2.gz BAOAUUWRNWQASG-OAHLLOKOSA-N -1 0 477.011 4.667 40 0 JJABRM CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000020040567 555613417 /nfs/dbraw/zinc/61/34/17/555613417.db2.gz LBRMNKQLSJVLBN-HSZRJFAPSA-N -1 0 498.601 4.918 40 0 JJABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1cc(Br)ccc1Cl ZINC000020152005 555669159 /nfs/dbraw/zinc/66/91/59/555669159.db2.gz MMKJXXBDJDENCF-UHFFFAOYSA-N -1 0 478.151 4.590 40 0 JJABRM COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000014154417 555711590 /nfs/dbraw/zinc/71/15/90/555711590.db2.gz ZXGKKXTZYNZWKR-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)c(OC)cc1Cl ZINC000014292038 555793654 /nfs/dbraw/zinc/79/36/54/555793654.db2.gz HVXVTRSZGDLPPD-UHFFFAOYSA-N -1 0 482.892 4.689 40 0 JJABRM CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000014396314 555801880 /nfs/dbraw/zinc/80/18/80/555801880.db2.gz PWWIJVRGSMDJBN-HSZRJFAPSA-N -1 0 484.574 4.609 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000014396939 555802505 /nfs/dbraw/zinc/80/25/05/555802505.db2.gz KWJCPDFIIUHLHK-MRXNPFEDSA-N -1 0 474.966 4.864 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000014399071 555804581 /nfs/dbraw/zinc/80/45/81/555804581.db2.gz XJDBFGBPYWJHST-OAHLLOKOSA-N -1 0 490.965 4.564 40 0 JJABRM CC(C)(C)OC(=O)N[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000021991974 555859932 /nfs/dbraw/zinc/85/99/32/555859932.db2.gz YEXNCDUSVVLUFM-XMMPIXPASA-N -1 0 488.584 4.853 40 0 JJABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 ZINC000026119122 556248182 /nfs/dbraw/zinc/24/81/82/556248182.db2.gz ICNJCXVBSXAHQQ-UHFFFAOYSA-N -1 0 450.651 4.803 40 0 JJABRM COc1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c(OC)cc1Cl ZINC000026120738 556249195 /nfs/dbraw/zinc/24/91/95/556249195.db2.gz RVUIWDLVOXJJFM-UHFFFAOYSA-N -1 0 499.054 4.896 40 0 JJABRM CCc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(C(=O)[O-])ccc3c(=O)n2Cc2ccccc2)cc1 ZINC000013044803 556249884 /nfs/dbraw/zinc/24/98/84/556249884.db2.gz HCCXIDFNBXZQKX-QGZVFWFLSA-N -1 0 487.581 4.825 40 0 JJABRM O=C(Nc1cccc2c1O[C@H](c1nnn[n-]1)CC2=O)c1ccc(OCCCCc2ccccc2)cc1 ZINC000027645782 556301675 /nfs/dbraw/zinc/30/16/75/556301675.db2.gz WTACCGLFWIXCML-DEOSSOPVSA-N -1 0 483.528 4.560 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 ZINC000028207012 556317705 /nfs/dbraw/zinc/31/77/05/556317705.db2.gz KGVRCKOHBOJSGS-OAHLLOKOSA-N -1 0 456.951 4.741 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(CN2CCc3ccccc32)cc1 ZINC000030870031 556384843 /nfs/dbraw/zinc/38/48/43/556384843.db2.gz OKEUAYLTKGUJNO-UHFFFAOYSA-N -1 0 490.610 4.759 40 0 JJABRM O=C(COc1ccc(Br)cc1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116580 556424314 /nfs/dbraw/zinc/42/43/14/556424314.db2.gz QLAIUYFBPINURS-UHFFFAOYSA-N -1 0 479.950 4.697 40 0 JJABRM C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N(CCCCC(=O)[O-])C3)O2 ZINC000514288107 560035496 /nfs/dbraw/zinc/03/54/96/560035496.db2.gz OPCQWQMQPFYESC-UDIPLTSPSA-N -1 0 485.621 4.510 40 0 biogenic,in-vitro JJABRM 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CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(Cl)c3[O-])C2=O)cc1 ZINC000409109095 570131361 /nfs/dbraw/zinc/13/13/61/570131361.db2.gz XRRMZXQEAOMMCQ-LZYBPNLTSA-N -1 0 467.330 4.773 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)c4ccc(OCC(=O)[O-])cc4)C[C@@H]3C[C@@H]21 ZINC000257277927 570132061 /nfs/dbraw/zinc/13/20/61/570132061.db2.gz OABJPMUHIUFUEO-IEUDEEBGSA-N -1 0 485.964 4.583 40 0 JJABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1ccccc1OCc1ccc(Cl)cc1 ZINC000257280629 570132814 /nfs/dbraw/zinc/13/28/14/570132814.db2.gz OLQFJNPDFQARRT-UHFFFAOYSA-N -1 0 480.767 4.800 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(F)ccc1Oc1cccc(F)c1 ZINC000257282869 570133568 /nfs/dbraw/zinc/13/35/68/570133568.db2.gz OVPSWONJYNUIHV-UHFFFAOYSA-N -1 0 457.376 4.895 40 0 JJABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)/C=C/c3ccccc3)C[C@H]21 ZINC000257283207 570133596 /nfs/dbraw/zinc/13/35/96/570133596.db2.gz OXEREMWVJBDVIU-MIDNDWDZSA-N -1 0 461.558 4.855 40 0 JJABRM 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CC(=O)N[C@@]1(C)C[C@H](c2cc(Cl)ccc2OCC(=O)[O-])O[C@H](c2cccc(Cl)c2)C1 ZINC000257336493 570149459 /nfs/dbraw/zinc/14/94/59/570149459.db2.gz YOSIKSUMOVBJPR-TUNNFDKTSA-N -1 0 452.334 4.944 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409173147 570155700 /nfs/dbraw/zinc/15/57/00/570155700.db2.gz LAEVYDYDKQSFOM-LHHJGKSTSA-N -1 0 472.950 4.810 40 0 JJABRM COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2C)c(Cl)c1Cl ZINC000409176708 570157140 /nfs/dbraw/zinc/15/71/40/570157140.db2.gz VRSIUVZCQCVDID-UHFFFAOYSA-N -1 0 472.131 4.716 40 0 JJABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000409190153 570161561 /nfs/dbraw/zinc/16/15/61/570161561.db2.gz LOROTPPLAXJZBG-YVLHZVERSA-N -1 0 476.352 4.681 40 0 JJABRM Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C1=O ZINC000409208679 570168347 /nfs/dbraw/zinc/16/83/47/570168347.db2.gz DOTAGXQMZKFGLU-NDENLUEZSA-N -1 0 462.483 4.628 40 0 JJABRM Nc1c2c(=O)n(-c3ccccc3)c([O-])c-2sc2nc(-c3cccs3)cc(C(F)(F)F)c12 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/nfs/dbraw/zinc/19/37/91/570193791.db2.gz JXWFKLVHGLVKRD-UHFFFAOYSA-N -1 0 472.994 4.739 40 0 JJABRM COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1C ZINC000408547448 570193797 /nfs/dbraw/zinc/19/37/97/570193797.db2.gz JOGVQEVIQSMXFU-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1 ZINC000408547615 570193843 /nfs/dbraw/zinc/19/38/43/570193843.db2.gz JZRKQMHYUOATJE-UHFFFAOYSA-N -1 0 454.979 4.956 40 0 JJABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C ZINC000001435572 194120248 /nfs/dbraw/zinc/12/02/48/194120248.db2.gz VTJREKIGCLVVFS-UHFFFAOYSA-N -1 0 453.582 4.508 40 0 JJABRM CCCCN(CCCC)c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000003001631 194199443 /nfs/dbraw/zinc/19/94/43/194199443.db2.gz CYNABGJOKTZYBA-UHFFFAOYSA-N -1 0 469.611 4.796 40 0 JJABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000009142448 194565521 /nfs/dbraw/zinc/56/55/21/194565521.db2.gz MTSVEYMMVWKDBQ-GQCTYLIASA-N -1 0 468.391 4.533 40 0 JJABRM COc1ccc([C@H]2CC(=O)c3c(C)nc([N-]c4nc(C)c5ccccc5n4)nc3C2)c(OC)c1 ZINC000020634896 195191814 /nfs/dbraw/zinc/19/18/14/195191814.db2.gz RQYTXOVOAKPODO-MRXNPFEDSA-N -1 0 455.518 4.710 40 0 JJABRM CCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1Br ZINC000016692130 520903366 /nfs/dbraw/zinc/90/33/66/520903366.db2.gz HRGMTHRPUDJLIX-UHFFFAOYSA-N -1 0 492.178 4.980 40 0 JJABRM CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000020484311 521356516 /nfs/dbraw/zinc/35/65/16/521356516.db2.gz MNLJRKHGSOCZMN-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000020487377 521357723 /nfs/dbraw/zinc/35/77/23/521357723.db2.gz SKPLAZUNKXKDAM-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000020487206 522890295 /nfs/dbraw/zinc/89/02/95/522890295.db2.gz IJJQXLMRFBZFEY-QHCPKHFHSA-N -1 0 490.585 4.844 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1 ZINC000020460770 523843750 /nfs/dbraw/zinc/84/37/50/523843750.db2.gz MRGZXUJHCJEOAF-IBGZPJMESA-N -1 0 468.575 4.827 40 0 JJABRM COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1OC ZINC000020456246 524066292 /nfs/dbraw/zinc/06/62/92/524066292.db2.gz MBNHQAFBRYHQGZ-UHFFFAOYSA-N -1 0 488.993 4.705 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3CCc3ccccc3)cc2)n1 ZINC000044839035 524592777 /nfs/dbraw/zinc/59/27/77/524592777.db2.gz XZNLRWJBHWPCLC-UHFFFAOYSA-N -1 0 486.597 4.932 40 0 JJABRM COc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1 ZINC000006142856 525089326 /nfs/dbraw/zinc/08/93/26/525089326.db2.gz XEIAQMKNCQPOOR-UHFFFAOYSA-N -1 0 454.939 4.705 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)c(C)c1 ZINC000044883929 525296304 /nfs/dbraw/zinc/29/63/04/525296304.db2.gz IPRFHOLCRJAONH-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM 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SDVBNCKHSISLOQ-DWKHYPNZSA-N -1 0 458.967 4.666 40 0 JJABRM CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009972924 555572992 /nfs/dbraw/zinc/57/29/92/555572992.db2.gz CNOFVXWYEMCLJA-FBJMNJBLSA-N -1 0 458.967 4.666 40 0 JJABRM CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000020040570 555613408 /nfs/dbraw/zinc/61/34/08/555613408.db2.gz LBRMNKQLSJVLBN-QHCPKHFHSA-N -1 0 498.601 4.918 40 0 JJABRM CCOC(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)ccc1Cl ZINC000020042910 555614743 /nfs/dbraw/zinc/61/47/43/555614743.db2.gz RNTOJXYWSCABJG-UHFFFAOYSA-N -1 0 464.952 4.631 40 0 JJABRM O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020107959 555642616 /nfs/dbraw/zinc/64/26/16/555642616.db2.gz HMBHNHAUGKCKHU-UHFFFAOYSA-N -1 0 465.959 4.547 40 0 JJABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000020112694 555650255 /nfs/dbraw/zinc/65/02/55/555650255.db2.gz PBIRZVFUWZNGAH-INIZCTEOSA-N -1 0 458.967 4.949 40 0 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COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c(OC)c1 ZINC000008810250 554689649 /nfs/dbraw/zinc/68/96/49/554689649.db2.gz FMFUZVROWKSQIO-UHFFFAOYSA-N -1 0 464.902 4.549 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c1 ZINC000008810251 554689655 /nfs/dbraw/zinc/68/96/55/554689655.db2.gz BFFUWXVNRUJRSL-UHFFFAOYSA-N -1 0 464.902 4.549 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c1 ZINC000008810410 554690231 /nfs/dbraw/zinc/69/02/31/554690231.db2.gz BLUYXMRWHUOLSG-UHFFFAOYSA-N -1 0 464.902 4.549 40 0 JJABRM O=C([O-])c1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)c1 ZINC000013364397 555388178 /nfs/dbraw/zinc/38/81/78/555388178.db2.gz QDJOCTAUQRXSNN-UHFFFAOYSA-N -1 0 478.961 4.941 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O[C@H](C)CC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009972839 555572932 /nfs/dbraw/zinc/57/29/32/555572932.db2.gz KZDILWOCNULZEK-XWAFYUISSA-N -1 0 472.994 4.920 40 0 JJABRM COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000010112230 555625051 /nfs/dbraw/zinc/62/50/51/555625051.db2.gz UOFFUOCOSHGFHN-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)c1 ZINC000020105818 555639322 /nfs/dbraw/zinc/63/93/22/555639322.db2.gz MNSDQPHOXPYNFR-UHFFFAOYSA-N -1 0 480.977 4.565 40 0 JJABRM O=C([O-])c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000020239164 555733096 /nfs/dbraw/zinc/73/30/96/555733096.db2.gz GZYRGDCWPVOMTN-UHFFFAOYSA-N -1 0 479.341 4.526 40 0 JJABRM O=C([O-])COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000015227024 555887396 /nfs/dbraw/zinc/88/73/96/555887396.db2.gz NPOIXMJVOAKCQN-UHFFFAOYSA-N -1 0 492.940 4.552 40 0 JJABRM COC(=O)c1c2c(sc1NC(=O)c1ccc([N-]S(=O)(=O)c3cccs3)cc1)CCCC2 ZINC000026114229 556245123 /nfs/dbraw/zinc/24/51/23/556245123.db2.gz VFYKJYDWTMIPCF-UHFFFAOYSA-N -1 0 476.601 4.528 40 0 JJABRM CCc1ccc(NC(=O)[C@H](C)Sc2nc3cc(C(=O)[O-])ccc3c(=O)n2Cc2ccccc2)cc1 ZINC000013044804 556249795 /nfs/dbraw/zinc/24/97/95/556249795.db2.gz HCCXIDFNBXZQKX-KRWDZBQOSA-N -1 0 487.581 4.825 40 0 JJABRM COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c32)CC[C@@H](C)C4)c(C(=O)[O-])cc1OC ZINC000013065315 556263744 /nfs/dbraw/zinc/26/37/44/556263744.db2.gz BVEYVMOYIWOLPO-LLVKDONJSA-N -1 0 487.603 4.571 40 0 JJABRM O=C(Nc1cccc2c1O[C@@H](c1nnn[n-]1)CC2=O)c1ccc(OCCCCc2ccccc2)cc1 ZINC000027645788 556301612 /nfs/dbraw/zinc/30/16/12/556301612.db2.gz WTACCGLFWIXCML-XMMPIXPASA-N -1 0 483.528 4.560 40 0 JJABRM COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000030756209 556373133 /nfs/dbraw/zinc/37/31/33/556373133.db2.gz METXLRZZLDZNPD-UHFFFAOYSA-N -1 0 458.967 4.730 40 0 JJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1OC ZINC000030851400 556377487 /nfs/dbraw/zinc/37/74/87/556377487.db2.gz BRKLLWMZNDXPIN-MRXNPFEDSA-N -1 0 488.993 4.957 40 0 JJABRM Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1C ZINC000032116796 556425441 /nfs/dbraw/zinc/42/54/41/556425441.db2.gz DLRGYZUTSMKBQU-UHFFFAOYSA-N -1 0 458.175 4.661 40 0 JJABRM O=C([O-])Cc1csc(NC(=O)/C=C/c2cc(Br)ccc2OCc2ccccc2)n1 ZINC000062715228 569614311 /nfs/dbraw/zinc/61/43/11/569614311.db2.gz DQYNVMBEUQSHMC-RMKNXTFCSA-N -1 0 473.348 4.764 40 0 JJABRM COc1cc(/C=C/C(=O)NCCCC(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000062715936 569614516 /nfs/dbraw/zinc/61/45/16/569614516.db2.gz KDDRMRPZOWTVTE-CMDGGOBGSA-N -1 0 482.758 4.684 40 0 JJABRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1C ZINC000033500222 569627146 /nfs/dbraw/zinc/62/71/46/569627146.db2.gz VVTPNQICIVKCJH-HMAPJEAMSA-N -1 0 487.487 4.967 40 0 JJABRM CCCCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O ZINC000033601677 569628661 /nfs/dbraw/zinc/62/86/61/569628661.db2.gz ORCSDCAGVSRXHK-ATVHPVEESA-N -1 0 459.296 4.840 40 0 JJABRM COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000033642321 569629465 /nfs/dbraw/zinc/62/94/65/569629465.db2.gz HVJVMOMKPZJAEJ-MTJSOVHGSA-N -1 0 465.483 4.802 40 0 JJABRM CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn(CC)n2)cc1 ZINC000065740918 569676637 /nfs/dbraw/zinc/67/66/37/569676637.db2.gz OFOKUACFEHSBTR-UHFFFAOYSA-N -1 0 468.517 4.522 40 0 in-vitro JJABRM CCCOc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000035213607 569678336 /nfs/dbraw/zinc/67/83/36/569678336.db2.gz QRHKIJWDFYXTMG-GDNBJRDFSA-N -1 0 459.296 4.753 40 0 JJABRM O=C1[C@H](c2ccccc2)C([O-])=C2C(=C(O)c3ccc(Br)cc3)N3N=Cc4ccccc4[C@H]3[C@H]12 ZINC000071785208 569698249 /nfs/dbraw/zinc/69/82/49/569698249.db2.gz DKCIDPGDSNGZMM-JTKSJCOOSA-N -1 0 499.364 4.573 40 0 JJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc(Br)c(C)cc2OC)sc2c1CCCC2 ZINC000072414577 569704083 /nfs/dbraw/zinc/70/40/83/569704083.db2.gz NQGKNRKHVHNDOM-UHFFFAOYSA-N -1 0 488.425 4.684 40 0 JJABRM CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])c2C(=O)OC)cc1 ZINC000035897960 569723378 /nfs/dbraw/zinc/72/33/78/569723378.db2.gz UNIZUYUXBSQIRU-UMGGQSCQSA-N -1 0 453.560 4.924 40 0 JJABRM COc1cc(OCCCC(=O)[O-])ccc1CNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095627622 569728390 /nfs/dbraw/zinc/72/83/90/569728390.db2.gz PKXDWYKNVAIHGZ-UHFFFAOYSA-N -1 0 461.514 4.978 40 0 JJABRM O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000100736609 569768293 /nfs/dbraw/zinc/76/82/93/569768293.db2.gz DQISCTGGGKDBKN-BBTUJRGHSA-N -1 0 462.449 4.644 40 0 JJABRM CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(Cl)cc12 ZINC000100767845 569769296 /nfs/dbraw/zinc/76/92/96/569769296.db2.gz RERZBPOOKQSLED-HRCADAONSA-N -1 0 463.958 4.564 40 0 JJABRM O=S(=O)([N-]c1nccs1)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000038753865 569806720 /nfs/dbraw/zinc/80/67/20/569806720.db2.gz FWBMZJZTMRFVEA-UHFFFAOYSA-N -1 0 487.584 4.537 40 0 JJABRM CCc1cc2c(cc1O[C@@H](C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1)oc(=O)cc2-c1ccccc1 ZINC000103468259 569835321 /nfs/dbraw/zinc/83/53/21/569835321.db2.gz BLKPFCUMGVQKSL-BBTUJRGHSA-N -1 0 477.557 4.797 40 0 JJABRM COc1ccc(C(=O)C[C@H](c2ccc(OC)c(OC)c2)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000104168454 569842368 /nfs/dbraw/zinc/84/23/68/569842368.db2.gz WYNPOGCJWWRIPU-LJQANCHMSA-N -1 0 490.508 4.938 40 0 JJABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1OCC(=O)[O-] ZINC000106724698 569855195 /nfs/dbraw/zinc/85/51/95/569855195.db2.gz LPMRDPFVONHUHE-YVLHZVERSA-N -1 0 492.347 4.548 40 0 JJABRM CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@@H](C)CCC(=O)[O-])[C@@]3(C)[C@H](O)C[C@@H]12 ZINC000123335863 569864360 /nfs/dbraw/zinc/86/43/60/569864360.db2.gz BKPNMUHLOXZELU-CZTFLJAESA-N -1 0 492.653 4.590 40 0 JJABRM C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1)C(=O)[O-] ZINC000211518657 569876215 /nfs/dbraw/zinc/87/62/15/569876215.db2.gz SMKXVEILCTUPDW-JLHYYAGUSA-N -1 0 471.535 4.649 40 0 JJABRM COc1ccc(NC(=O)C(C)(C)Sc2ccc(NC(=O)/C=C(\C)C(=O)[O-])cc2)cc1Cl ZINC000211514103 569876217 /nfs/dbraw/zinc/87/62/17/569876217.db2.gz HKIXFOBDYFORNB-ACCUITESSA-N -1 0 462.955 4.827 40 0 JJABRM CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000216259556 569878012 /nfs/dbraw/zinc/87/80/12/569878012.db2.gz VQBCIHXWSCYMHG-QHCPKHFHSA-N -1 0 468.575 4.909 40 0 JJABRM O=C(NCc1cccnc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000216414776 569878739 /nfs/dbraw/zinc/87/87/39/569878739.db2.gz DQBZKUZPKHMIJX-UHFFFAOYSA-N -1 0 459.527 4.605 40 0 JJABRM CSc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1NC(=O)C(C)C ZINC000223071558 569898526 /nfs/dbraw/zinc/89/85/26/569898526.db2.gz BOTRZUFMBMFARB-UHFFFAOYSA-N -1 0 462.622 4.631 40 0 JJABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc(C(F)(F)F)ccc3Cl)s2)cc1 ZINC000223077019 569898718 /nfs/dbraw/zinc/89/87/18/569898718.db2.gz WUOBOHPNRFNTMQ-UHFFFAOYSA-N -1 0 476.889 4.572 40 0 JJABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)s1 ZINC000223278628 569905957 /nfs/dbraw/zinc/90/59/57/569905957.db2.gz OTBROZQSWLMPRY-UHFFFAOYSA-N -1 0 466.972 4.769 40 0 JJABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 ZINC000223325693 569907578 /nfs/dbraw/zinc/90/75/78/569907578.db2.gz XXLNZLZBRXWYNW-ARBPTSGCSA-N -1 0 483.977 4.845 40 0 JJABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 ZINC000223396664 569909806 /nfs/dbraw/zinc/90/98/06/569909806.db2.gz SXFQSDFXWZDSLK-DNQXCXABSA-N -1 0 454.555 4.743 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c1 ZINC000223553412 569915776 /nfs/dbraw/zinc/91/57/76/569915776.db2.gz YYUJVBQUPZKUNQ-XZOQPEGZSA-N -1 0 456.527 4.608 40 0 JJABRM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223772338 569922787 /nfs/dbraw/zinc/92/27/87/569922787.db2.gz MPGIVDGRPJEBFN-BJKOFHAPSA-N -1 0 470.554 4.756 40 0 JJABRM CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223908198 569926948 /nfs/dbraw/zinc/92/69/48/569926948.db2.gz 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4.871 40 0 JJABRM COc1ccc(-c2cc(C(=O)N(CCc3cccc(C)c3)CC(=O)[O-])c3ccccc3n2)cc1 ZINC000257283806 570133846 /nfs/dbraw/zinc/13/38/46/570133846.db2.gz OZXVDJFZPSMCGO-UHFFFAOYSA-N -1 0 454.526 4.988 40 0 JJABRM Cc1ccc(C(=O)[O-])c(OCC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)c1 ZINC000257286541 570134631 /nfs/dbraw/zinc/13/46/31/570134631.db2.gz PLZBACPQDJQWCH-UHFFFAOYSA-N -1 0 460.505 4.964 40 0 JJABRM CC(C)(C)c1cc(C(=O)N2CCC3(CC2)CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)[O-])[C@@H]2C3)[nH]n1 ZINC000257291339 570135970 /nfs/dbraw/zinc/13/59/70/570135970.db2.gz QGOLWTKGAPWWKR-WMEMMNBJSA-N -1 0 495.620 4.723 40 0 JJABRM C[C@@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCc3ccc(F)cc3)CC(=O)[O-])ccc2O1 ZINC000257295897 570137173 /nfs/dbraw/zinc/13/71/73/570137173.db2.gz RAINZSCSSGWEQW-GDLZYMKVSA-N -1 0 475.560 4.851 40 0 JJABRM COc1ccccc1CN(CCc1ccccc1F)C(=O)COc1c(Cl)cccc1C(=O)[O-] ZINC000257299216 570138266 /nfs/dbraw/zinc/13/82/66/570138266.db2.gz RPDPBXLQWPDHBW-UHFFFAOYSA-N -1 0 471.912 4.836 40 0 JJABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000409128539 570139090 /nfs/dbraw/zinc/13/90/90/570139090.db2.gz PIQCIFFRIWINLS-RQZCQDPDSA-N -1 0 465.886 4.578 40 0 JJABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(F)cc2)O3)c1 ZINC000257305543 570140030 /nfs/dbraw/zinc/14/00/30/570140030.db2.gz SQMMUYXRHFFZNZ-NDEPHWFRSA-N -1 0 461.533 4.840 40 0 JJABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O ZINC000409131278 570140233 /nfs/dbraw/zinc/14/02/33/570140233.db2.gz MZHBYBMHOWXWHI-LZYBPNLTSA-N -1 0 482.739 4.802 40 0 JJABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3c[nH]c4ccccc34)C[C@H]21 ZINC000257306775 570140457 /nfs/dbraw/zinc/14/04/57/570140457.db2.gz SVVARNGPFRUOIO-GDNYIZLESA-N -1 0 488.584 4.865 40 0 JJABRM COc1ccc([C@@H]2CCCN2c2ncc(C(=O)[O-])c(COc3ccc(F)c(Cl)c3)n2)cc1 ZINC000257313171 570142436 /nfs/dbraw/zinc/14/24/36/570142436.db2.gz URGWBODKFNCGKK-NRFANRHFSA-N -1 0 457.889 4.896 40 0 JJABRM CC(C)Oc1cccc(CN(CC(=O)[O-])C(=O)c2ccc(OCc3ccccc3F)cc2)c1 ZINC000257315237 570143062 /nfs/dbraw/zinc/14/30/62/570143062.db2.gz VAMKSYSGTJVSHO-UHFFFAOYSA-N -1 0 451.494 4.919 40 0 JJABRM O=C([O-])CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCCn1c2ccccc2nc1C(F)(F)F ZINC000257315342 570143112 /nfs/dbraw/zinc/14/31/12/570143112.db2.gz VAWUMLGJUZQIPQ-UHFFFAOYSA-N -1 0 487.400 4.968 40 0 JJABRM COc1ccc(Nc2ncccc2C(=O)N(CC(=O)[O-])Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000257316631 570143549 /nfs/dbraw/zinc/14/35/49/570143549.db2.gz VGJWUDIGROCJTD-UHFFFAOYSA-N -1 0 460.317 4.868 40 0 JJABRM COc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)[O-])c(OC)c1 ZINC000257322020 570145042 /nfs/dbraw/zinc/14/50/42/570145042.db2.gz WEHKGBKWLYFQPN-UHFFFAOYSA-N -1 0 469.921 4.663 40 0 JJABRM Cc1ccc(CN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 ZINC000257323864 570145694 /nfs/dbraw/zinc/14/56/94/570145694.db2.gz WMDSFVYKULOMMR-MUUNZHRXSA-N -1 0 461.533 4.726 40 0 JJABRM O=C([O-])c1cccc(Br)c1OCC(=O)N(Cc1ccccc1)Cc1cccc(F)c1 ZINC000257331937 570148080 /nfs/dbraw/zinc/14/80/80/570148080.db2.gz XUYYHBZJOYTELT-UHFFFAOYSA-N -1 0 472.310 4.894 40 0 JJABRM CC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(C(=O)[O-])c4)[C@@H]3C[C@H]21 ZINC000257339662 570150354 /nfs/dbraw/zinc/15/03/54/570150354.db2.gz ZCRAHYBXFIZGJI-WTGUMLROSA-N -1 0 475.463 4.936 40 0 JJABRM COc1ccc(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)[O-])[C@@H]2C3)cc1F ZINC000257343626 570151365 /nfs/dbraw/zinc/15/13/65/570151365.db2.gz ZTUFVCZTOXTOQT-DLMOMKDTSA-N -1 0 497.563 4.532 40 0 JJABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1 ZINC000260927048 570164804 /nfs/dbraw/zinc/16/48/04/570164804.db2.gz XXLNZLZBRXWYNW-KBJGYGKASA-N -1 0 483.977 4.845 40 0 JJABRM O=C([O-])c1ccc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccc(Cl)cc4)n[n+]32)cc1 ZINC000261365961 570169375 /nfs/dbraw/zinc/16/93/75/570169375.db2.gz WNSTZQPURSPXBP-OAQYLSRUSA-O -1 0 477.953 4.753 40 0 JJABRM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)o2)cc1 ZINC000409241059 570181918 /nfs/dbraw/zinc/18/19/18/570181918.db2.gz NCOMEAVBBYVHGU-YBFXNURJSA-N -1 0 482.901 4.973 40 0 JJABRM CC(C)(C)Nc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000329057314 570183300 /nfs/dbraw/zinc/18/33/00/570183300.db2.gz VXKOBSJVBZFWTB-UHFFFAOYSA-N -1 0 497.499 4.938 40 0 JJABRM O=C(NCCSCc1ccc(Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408546763 570193484 /nfs/dbraw/zinc/19/34/84/570193484.db2.gz VGJAGEYLCHSMOH-UHFFFAOYSA-N -1 0 461.008 4.804 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 ZINC000408558355 570199002 /nfs/dbraw/zinc/19/90/02/570199002.db2.gz QSVGFXRSLJJWJD-UHFFFAOYSA-N -1 0 460.939 4.719 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408561293 570200900 /nfs/dbraw/zinc/20/09/00/570200900.db2.gz RWXKVETZIGCNQS-UHFFFAOYSA-N -1 0 460.939 4.800 40 0 JJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(OCC)c(NC(=O)c2ccccc2F)c1 ZINC000408562368 570201728 /nfs/dbraw/zinc/20/17/28/570201728.db2.gz ZIXLWSBWJKMIKK-UHFFFAOYSA-N -1 0 458.511 4.676 40 0 JJABRM O=C([O-])c1cc(N(Cc2ccccc2Cl)C(=O)c2ccccc2)ccc1N1CCOCC1 ZINC000408565004 570202951 /nfs/dbraw/zinc/20/29/51/570202951.db2.gz HAXYYKFNTNLCRG-UHFFFAOYSA-N -1 0 450.922 4.722 40 0 JJABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O ZINC000408590265 570209021 /nfs/dbraw/zinc/20/90/21/570209021.db2.gz HAFVOWCOVZPCCK-VXLYETTFSA-N -1 0 471.296 4.703 40 0 JJABRM O=C([O-])CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000001538600 194127528 /nfs/dbraw/zinc/12/75/28/194127528.db2.gz LGHLGTHRJNIRCA-ZXKDJJQISA-N -1 0 485.005 4.943 40 0 in-man JJABRM C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc([N-]S(=O)(=O)c4ccc(F)c(Cl)c4)nc3[C@@H](C)[C@H]21 ZINC000003839994 194362690 /nfs/dbraw/zinc/36/26/90/194362690.db2.gz LPJMARVZTIZWJG-AKEZFOIYSA-N -1 0 499.029 4.990 40 0 biogenic,in-vitro JJABRM [NH3+][C@@H](CS[C@H](/C=C/C=C/C=C/C/C=C/CCCCC(F)(F)F)[C@@H](O)CCCC(=O)[O-])C(=O)[O-] ZINC000005274005 194404278 /nfs/dbraw/zinc/40/42/78/194404278.db2.gz KOJLKTXOQDHBBV-ZBFMPQBPSA-N -1 0 493.588 4.854 40 0 JJABRM COc1ccc([C@@H]2CC(=O)c3c(C)nc([N-]c4nc(C)c5ccccc5n4)nc3C2)c(OC)c1 ZINC000020634893 195191573 /nfs/dbraw/zinc/19/15/73/195191573.db2.gz RQYTXOVOAKPODO-INIZCTEOSA-N -1 0 455.518 4.710 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766876 195222596 /nfs/dbraw/zinc/22/25/96/195222596.db2.gz FKCPVRVVGOWNLS-UHFFFAOYSA-N -1 0 454.523 4.537 40 0 JJABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)c(OC)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634653 195481137 /nfs/dbraw/zinc/48/11/37/195481137.db2.gz WCHIKGBSRSTHNI-IDUWFGFVSA-N -1 0 478.910 4.642 40 0 JJABRM CCCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccccc3C(=O)[O-])C2=O)cc1 ZINC000033695887 520882518 /nfs/dbraw/zinc/88/25/18/520882518.db2.gz OPXAHFXFFJHGIH-SDHSZQHLSA-N -1 0 486.524 4.615 40 0 JJABRM CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000044902193 521500172 /nfs/dbraw/zinc/50/01/72/521500172.db2.gz TVVDSCYQMPRRCD-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020487177 522881478 /nfs/dbraw/zinc/88/14/78/522881478.db2.gz OXKLZKLSMUBCOV-QHCPKHFHSA-N -1 0 484.574 4.609 40 0 JJABRM COc1ccc(C(SC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c2ccc(OC)cc2)cc1 ZINC000005119233 523796573 /nfs/dbraw/zinc/79/65/73/523796573.db2.gz OCVVHVVGEPUCET-QHCPKHFHSA-N -1 0 481.570 4.906 40 0 JJABRM COc1cccc2c(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c[nH]c21 ZINC000044909935 524198903 /nfs/dbraw/zinc/19/89/03/524198903.db2.gz TUSMUXWBZDSCAF-HSZRJFAPSA-N -1 0 456.498 4.711 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)c(OC)c1 ZINC000020489070 524691715 /nfs/dbraw/zinc/69/17/15/524691715.db2.gz XDLBDQWYMRYCKV-GOSISDBHSA-N -1 0 484.574 4.527 40 0 JJABRM C[C@H]1NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000016605577 525013100 /nfs/dbraw/zinc/01/31/00/525013100.db2.gz XDXCCPNTMOGEPK-KZKLBEMASA-N -1 0 453.292 4.731 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000020368306 525579675 /nfs/dbraw/zinc/57/96/75/525579675.db2.gz GJGGDJGQHZPSAD-HXUWFJFHSA-N -1 0 462.358 4.762 40 0 JJABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc45)o3)cc2)n1 ZINC000020461925 525698077 /nfs/dbraw/zinc/69/80/77/525698077.db2.gz SOOJYUHZVDYTPA-UHFFFAOYSA-N -1 0 458.499 4.738 40 0 JJABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1cc(Br)ccc1Cl ZINC000016384360 526343554 /nfs/dbraw/zinc/34/35/54/526343554.db2.gz BDNFEAAFJKJYGY-UHFFFAOYSA-N -1 0 492.576 4.690 40 0 JJABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)COc1ccc(Cl)cc1Cl ZINC000016385106 526345939 /nfs/dbraw/zinc/34/59/39/526345939.db2.gz VBSYTKFEKKOYHP-UHFFFAOYSA-N -1 0 468.145 4.890 40 0 JJABRM Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C1 ZINC000008643287 527533284 /nfs/dbraw/zinc/53/32/84/527533284.db2.gz VCSQBDMIMFJKHT-SJLPKXTDSA-N -1 0 474.399 4.671 40 0 biogenic,in-vitro JJABRM O=C([O-])CC/C=C\CC[C@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 ZINC000043898760 527567429 /nfs/dbraw/zinc/56/74/29/527567429.db2.gz IOFUFYLETVNNRF-PGQDDCLNSA-N -1 0 477.601 4.730 40 0 in-vitro JJABRM Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1 ZINC000000832296 553790810 /nfs/dbraw/zinc/79/08/10/553790810.db2.gz MYDKXHMRNKHYRA-UHFFFAOYSA-N -1 0 455.557 4.512 40 0 JJABRM Cc1cc2nc3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n3c2cc1C ZINC000002071218 554022133 /nfs/dbraw/zinc/02/21/33/554022133.db2.gz YZJVXHBESZEGQF-JMIUGGIZSA-N -1 0 450.903 4.685 40 0 JJABRM COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCc2ccc(C(=O)[O-])cc2)cc1 ZINC000006194599 554517954 /nfs/dbraw/zinc/51/79/54/554517954.db2.gz GZDHFEQQFUZULY-UHFFFAOYSA-N -1 0 493.614 4.966 40 0 JJABRM COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)[O-] ZINC000008444161 554593648 /nfs/dbraw/zinc/59/36/48/554593648.db2.gz QCNRFFFEECIZSP-JOCHJYFZSA-N -1 0 483.318 4.692 40 0 JJABRM COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1[S-] ZINC000008832979 554729069 /nfs/dbraw/zinc/72/90/69/554729069.db2.gz QHPJIYIFZNMOKR-UHFFFAOYSA-N -1 0 476.215 4.636 40 0 JJABRM O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915506 554809395 /nfs/dbraw/zinc/80/93/95/554809395.db2.gz DQISCTGGGKDBKN-LQWHRVPQSA-N -1 0 462.449 4.644 40 0 JJABRM O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915508 554809415 /nfs/dbraw/zinc/80/94/15/554809415.db2.gz DQISCTGGGKDBKN-WFXMLNOXSA-N -1 0 462.449 4.644 40 0 JJABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O ZINC000009310931 555086911 /nfs/dbraw/zinc/08/69/11/555086911.db2.gz OPYLFLYUKYYUQR-LPXFMOJISA-N -1 0 489.933 4.605 40 0 JJABRM CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H]([C@@H](C)CCC(=O)[O-])CC[C@H]4[C@@H]3C(=O)C[C@@H]2C1 ZINC000013409249 555397182 /nfs/dbraw/zinc/39/71/82/555397182.db2.gz RQOCCMCXCOZBHF-BAJQAPEISA-N -1 0 490.637 4.799 40 0 JJABRM COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1 ZINC000013676023 555566990 /nfs/dbraw/zinc/56/69/90/555566990.db2.gz BHNQJJJUYYTEEL-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC ZINC000009973093 555573485 /nfs/dbraw/zinc/57/34/85/555573485.db2.gz KRPOXICQUXQBPH-GZTJUZNOSA-N -1 0 458.967 4.531 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 ZINC000020061119 555623987 /nfs/dbraw/zinc/62/39/87/555623987.db2.gz VOXZJOPEXXIWNJ-UHFFFAOYSA-N -1 0 491.363 4.519 40 0 JJABRM O=C([O-])c1cc(-c2ccc(/C=N/NC(=O)c3ccc(I)cc3)o2)ccc1Cl ZINC000010118418 555628095 /nfs/dbraw/zinc/62/80/95/555628095.db2.gz OTWHNXQKGITBJS-LSHDLFTRSA-N -1 0 494.672 4.667 40 0 JJABRM CC1(C)Cc2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)ccc2O1 ZINC000010298775 555676359 /nfs/dbraw/zinc/67/63/59/555676359.db2.gz LAIWZIUCOGRRAY-HAHDFKILSA-N -1 0 468.509 4.646 40 0 JJABRM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000014155167 555712986 /nfs/dbraw/zinc/71/29/86/555712986.db2.gz HVABSBXAOQKBNC-UHFFFAOYSA-N -1 0 490.412 4.757 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000014396941 555802590 /nfs/dbraw/zinc/80/25/90/555802590.db2.gz KWJCPDFIIUHLHK-INIZCTEOSA-N -1 0 474.966 4.864 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1 ZINC000014399111 555804467 /nfs/dbraw/zinc/80/44/67/555804467.db2.gz QZCYRHVQFORGAO-UHFFFAOYSA-N -1 0 468.575 4.911 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)cc1 ZINC000022532955 555932719 /nfs/dbraw/zinc/93/27/19/555932719.db2.gz AJIQTOTUJCEBLH-UHFFFAOYSA-N -1 0 480.977 4.565 40 0 JJABRM COc1ccc(S(=O)(=O)c2cc(NC(=O)c3ccc(Br)cc3)c(C)c(C)c2[O-])cc1 ZINC000026786995 556263244 /nfs/dbraw/zinc/26/32/44/556263244.db2.gz LZAFGXIEKIVJAD-UHFFFAOYSA-N -1 0 490.375 4.865 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)c(OC)c1 ZINC000030856386 556380194 /nfs/dbraw/zinc/38/01/94/556380194.db2.gz FZPOGRWTKNPGLZ-IBGZPJMESA-N -1 0 498.601 4.836 40 0 JJABRM CCCOc1cccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116590 556424196 /nfs/dbraw/zinc/42/41/96/556424196.db2.gz VBJPHKNIEINFNH-UHFFFAOYSA-N -1 0 488.201 4.833 40 0 JJABRM COc1ccc(Br)cc1C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116805 556425505 /nfs/dbraw/zinc/42/55/05/556425505.db2.gz LXEUBIKLRJRQOR-UHFFFAOYSA-N -1 0 479.950 4.941 40 0 JJABRM Cc1ccc2c(c1)nc1n2[C@@H](C[NH+](Cc2ccc(C(=O)[O-])cc2)Cc2ccc(C(=O)[O-])cc2)COC1 ZINC000096112417 560060618 /nfs/dbraw/zinc/06/06/18/560060618.db2.gz SURMJUARGSRXEZ-QHCPKHFHSA-N -1 0 485.540 4.515 40 0 biogenic,in-vitro JJABRM COc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)ccc1OCc1c(Cl)cccc1Cl ZINC000062714827 569614259 /nfs/dbraw/zinc/61/42/59/569614259.db2.gz IRHCTAYFUBGKNV-ZQAUEJBPSA-N -1 0 452.334 4.820 40 0 JJABRM CCc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000033552927 569627773 /nfs/dbraw/zinc/62/77/73/569627773.db2.gz CLROVNBLWIPXRN-XQNSMLJCSA-N -1 0 485.565 4.938 40 0 JJABRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000033660826 569630102 /nfs/dbraw/zinc/63/01/02/569630102.db2.gz QOVURFRAZBXDIC-LDADJPATSA-N -1 0 468.962 4.985 40 0 JJABRM Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000033795659 569635340 /nfs/dbraw/zinc/63/53/40/569635340.db2.gz UXBDNIAEIGUPCL-NDENLUEZSA-N -1 0 475.595 4.503 40 0 JJABRM C=CCOc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000033803377 569635484 /nfs/dbraw/zinc/63/54/84/569635484.db2.gz KLTGFQORUVZWPB-OQLLNIDSSA-N -1 0 475.295 4.508 40 0 JJABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)o1 ZINC000034794445 569660791 /nfs/dbraw/zinc/66/07/91/569660791.db2.gz PGQFTCMVZWKUIT-GIJQJNRQSA-N -1 0 487.873 4.914 40 0 JJABRM COc1ccc([C@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1OC ZINC000035147346 569675926 /nfs/dbraw/zinc/67/59/26/569675926.db2.gz IZYIHFPSCHKROU-VWLOTQADSA-N -1 0 469.497 4.850 40 0 JJABRM COc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1OC ZINC000035147316 569676032 /nfs/dbraw/zinc/67/60/32/569676032.db2.gz BMJMDNOJBCGHHU-XMMPIXPASA-N -1 0 455.470 4.542 40 0 JJABRM C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000035352534 569681760 /nfs/dbraw/zinc/68/17/60/569681760.db2.gz KTOHJXRVWZTSEB-GZTJUZNOSA-N -1 0 499.386 4.704 40 0 JJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)sc2c1CCCC2 ZINC000072414583 569704031 /nfs/dbraw/zinc/70/40/31/569704031.db2.gz UQHQJEXVTRQYLM-UHFFFAOYSA-N -1 0 464.392 4.920 40 0 JJABRM O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000095532150 569725479 /nfs/dbraw/zinc/72/54/79/569725479.db2.gz VSASODGPPWOFLH-HXUWFJFHSA-N -1 0 489.915 4.984 40 0 JJABRM O=C([O-])c1c(F)c(Br)c(Br)c(Br)c1Br ZINC000096171738 569736996 /nfs/dbraw/zinc/73/69/96/569736996.db2.gz CMECGNRCADGCTE-UHFFFAOYSA-N -1 0 455.697 4.574 40 0 JJABRM Cc1c(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000100764364 569769129 /nfs/dbraw/zinc/76/91/29/569769129.db2.gz IDPOBLGKQBGXKZ-FCEUIQTBSA-N -1 0 491.584 4.775 40 0 JJABRM C[C@]12C[C@H](CC(C)(C)C1)[N@@H+]([C@H](C(=O)[O-])c1cn(CCC(=O)[O-])c3cc(Br)ccc13)C2 ZINC000036358544 569772256 /nfs/dbraw/zinc/77/22/56/569772256.db2.gz PULQQBRBNIFQQV-RSDPBLMXSA-N -1 0 477.399 4.905 40 0 JJABRM Cc1oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000101545076 569801410 /nfs/dbraw/zinc/80/14/10/569801410.db2.gz GGMIXPCGIQZRRH-MAEOIBBWSA-N -1 0 483.948 4.808 40 0 JJABRM Cc1c([C@@H](c2ccc(F)cc2)c2c([O-])c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000101622604 569801921 /nfs/dbraw/zinc/80/19/21/569801921.db2.gz UYFYOINKZPDPHU-HSZRJFAPSA-N -1 0 456.473 4.616 40 0 JJABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000038753289 569806588 /nfs/dbraw/zinc/80/65/88/569806588.db2.gz ZKVKKDBVTSFMSW-HSZRJFAPSA-N -1 0 476.558 4.535 40 0 JJABRM C[C@@H](Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000102040084 569809127 /nfs/dbraw/zinc/80/91/27/569809127.db2.gz PXQVEEGGBCBFCF-NUJGCVRESA-N -1 0 483.948 4.888 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)cc1 ZINC000039742485 569811107 /nfs/dbraw/zinc/81/11/07/569811107.db2.gz MDPUOJGHGDPBSB-UHFFFAOYSA-N -1 0 450.545 4.567 40 0 JJABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)o1 ZINC000107995831 569858249 /nfs/dbraw/zinc/85/82/49/569858249.db2.gz MGEOLDFDSVZNGS-CIAFOILYSA-N -1 0 493.493 4.580 40 0 JJABRM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000138668389 569866159 /nfs/dbraw/zinc/86/61/59/569866159.db2.gz KXBLFULCECQWAW-RJGXRXQPSA-N -1 0 493.357 4.817 40 0 JJABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000210665860 569876019 /nfs/dbraw/zinc/87/60/19/569876019.db2.gz YLSPJFLYDZCIBM-REZTVBANSA-N -1 0 468.314 4.702 40 0 JJABRM CCCCOc1ccc(NC(=O)[C@H](C)Sc2ccc(NC(=O)/C=C(\C)C(=O)[O-])cc2)cc1 ZINC000211511790 569876110 /nfs/dbraw/zinc/87/61/10/569876110.db2.gz HEMWPGFRJSOINA-IWLLYFRBSA-N -1 0 456.564 4.954 40 0 JJABRM COc1ccccc1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000216452379 569878909 /nfs/dbraw/zinc/87/89/09/569878909.db2.gz SJLOCCDEEQDHLW-UHFFFAOYSA-N -1 0 458.967 4.512 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1 ZINC000222682504 569888369 /nfs/dbraw/zinc/88/83/69/569888369.db2.gz HNOFMDHDOSGKFJ-MRXNPFEDSA-N -1 0 486.977 4.711 40 0 JJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1Cl ZINC000222682282 569888409 /nfs/dbraw/zinc/88/84/09/569888409.db2.gz ZKYLPOWRFISYRO-INIZCTEOSA-N -1 0 486.977 4.711 40 0 JJABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(Oc4ccccc4)cc3)s2)cc1 ZINC000223082525 569898957 /nfs/dbraw/zinc/89/89/57/569898957.db2.gz HZADSEHVZWWDOX-UHFFFAOYSA-N -1 0 466.544 4.692 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 ZINC000223512778 569914096 /nfs/dbraw/zinc/91/40/96/569914096.db2.gz KAPJMOTYGBLQKA-DHIUTWEWSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c1 ZINC000223553303 569915708 /nfs/dbraw/zinc/91/57/08/569915708.db2.gz YYUJVBQUPZKUNQ-DHIUTWEWSA-N -1 0 456.527 4.608 40 0 JJABRM CSc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCC1 ZINC000223682837 569919842 /nfs/dbraw/zinc/91/98/42/569919842.db2.gz CWMYSZWDGFYFLI-UHFFFAOYSA-N -1 0 488.660 4.662 40 0 JJABRM COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000223739970 569921766 /nfs/dbraw/zinc/92/17/66/569921766.db2.gz VWOBDUWFWCUSLU-FCHUYYIVSA-N -1 0 499.976 4.619 40 0 JJABRM CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223908018 569926899 /nfs/dbraw/zinc/92/68/99/569926899.db2.gz OXCKOQMQYGKUFU-JWQCQUIFSA-N -1 0 483.597 4.814 40 0 JJABRM COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000223963772 569928622 /nfs/dbraw/zinc/92/86/22/569928622.db2.gz FTFCLZBJFLFDST-UHFFFAOYSA-N -1 0 488.993 4.575 40 0 JJABRM Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000223969752 569928989 /nfs/dbraw/zinc/92/89/89/569928989.db2.gz GRSSIFFLPQHHRU-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223989139 569929642 /nfs/dbraw/zinc/92/96/42/569929642.db2.gz COWCVXLBBHNATP-UHFFFAOYSA-N -1 0 470.963 4.912 40 0 JJABRM 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CCOc1cccc2c1O[C@@](C)(CCC(=O)[O-])[C@@H]1C[C@@H]3CN(C(=O)CCC(C)C)CC[C@H]3O[C@@H]21 ZINC000257332753 570148403 /nfs/dbraw/zinc/14/84/03/570148403.db2.gz XYNDCEZWHKATJV-URUZNDJGSA-N -1 0 473.610 4.832 40 0 JJABRM CC(=O)N[C@]1(C)C[C@H](c2cc(Br)c(C)cc2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257335881 570149326 /nfs/dbraw/zinc/14/93/26/570149326.db2.gz YMGSMAMARYRWBK-XJUOHMSHSA-N -1 0 494.357 4.848 40 0 JJABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(OCc2ccccc2F)cc1 ZINC000257343894 570151508 /nfs/dbraw/zinc/15/15/08/570151508.db2.gz ZUUIJTLVBRYZOE-UHFFFAOYSA-N -1 0 453.413 4.542 40 0 JJABRM Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000409173241 570155683 /nfs/dbraw/zinc/15/56/83/570155683.db2.gz OCJWSYIUBGXPBH-NVNXTCNLSA-N -1 0 451.331 4.991 40 0 JJABRM COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409215780 570172336 /nfs/dbraw/zinc/17/23/36/570172336.db2.gz FELXRQVGUCGDSX-VIZOYTHASA-N -1 0 498.738 4.815 40 0 JJABRM COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)ccc1Cl ZINC000408544630 570192537 /nfs/dbraw/zinc/19/25/37/570192537.db2.gz ICVZTVLTPKNFAM-UHFFFAOYSA-N -1 0 479.341 4.833 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c(C)c1 ZINC000408545875 570193062 /nfs/dbraw/zinc/19/30/62/570193062.db2.gz PCJBBDMHFFTEEI-UHFFFAOYSA-N -1 0 454.979 4.956 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)c(C)c1 ZINC000408548719 570194382 /nfs/dbraw/zinc/19/43/82/570194382.db2.gz TXCDDPIDJQAUAB-UHFFFAOYSA-N -1 0 458.923 4.739 40 0 JJABRM COC(=O)c1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000408549392 570194653 /nfs/dbraw/zinc/19/46/53/570194653.db2.gz YTVKGPLBCARKLJ-UHFFFAOYSA-N -1 0 484.599 4.775 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408558689 570199195 /nfs/dbraw/zinc/19/91/95/570199195.db2.gz JZJHDENJPAJXQP-UHFFFAOYSA-N -1 0 460.939 4.800 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 ZINC000408561452 570201071 /nfs/dbraw/zinc/20/10/71/570201071.db2.gz SPPKRHXZMCSOMO-UHFFFAOYSA-N -1 0 460.939 4.719 40 0 JJABRM O=C([O-])CN1C(=O)N/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)C1=O ZINC000408587820 570208450 /nfs/dbraw/zinc/20/84/50/570208450.db2.gz AHGNOPMJSPBAKH-VXLYETTFSA-N -1 0 471.296 4.703 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000020766501 195221731 /nfs/dbraw/zinc/22/17/31/195221731.db2.gz PLEDINPQLBQDKO-UHFFFAOYSA-N -1 0 486.977 4.751 40 0 JJABRM CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1 ZINC000016575734 519834189 /nfs/dbraw/zinc/83/41/89/519834189.db2.gz GYDYMVYIGQWBKL-BJMVGYQFSA-N -1 0 494.354 4.639 40 0 JJABRM CCOC(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000020486463 521516047 /nfs/dbraw/zinc/51/60/47/521516047.db2.gz GWULSXRAEAEACO-UHFFFAOYSA-N -1 0 458.923 4.570 40 0 JJABRM Cc1cc(C(F)(F)F)nc(SCC(CSc2nc(C)cc(C(F)(F)F)n2)C(=O)[O-])n1 ZINC000036724563 524205278 /nfs/dbraw/zinc/20/52/78/524205278.db2.gz HWDDSDKVJLNDGN-UHFFFAOYSA-N -1 0 472.436 4.506 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000014665213 524593083 /nfs/dbraw/zinc/59/30/83/524593083.db2.gz POOLKUCQJLIKSI-SFHVURJKSA-N -1 0 482.606 4.598 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)c(OC)c1 ZINC000044848279 524692093 /nfs/dbraw/zinc/69/20/93/524692093.db2.gz RLZYFHBROKJBHQ-UHFFFAOYSA-N -1 0 490.578 4.516 40 0 JJABRM COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000020492757 525112825 /nfs/dbraw/zinc/11/28/25/525112825.db2.gz JMEJXUIPXQZMPF-QGZVFWFLSA-N -1 0 486.615 4.932 40 0 JJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000020112691 525143973 /nfs/dbraw/zinc/14/39/73/525143973.db2.gz PBIRZVFUWZNGAH-MRXNPFEDSA-N -1 0 458.967 4.949 40 0 JJABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000020453237 525315003 /nfs/dbraw/zinc/31/50/03/525315003.db2.gz ARWJKMXIUOTIAL-INIZCTEOSA-N -1 0 458.967 4.949 40 0 JJABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1OC ZINC000044849055 525315503 /nfs/dbraw/zinc/31/55/03/525315503.db2.gz FGKNKPDJDSPPAP-INIZCTEOSA-N -1 0 488.993 4.957 40 0 JJABRM C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020491119 525922252 /nfs/dbraw/zinc/92/22/52/525922252.db2.gz RXHYQJSENGYUOG-QGZVFWFLSA-N -1 0 453.564 4.586 40 0 JJABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000020454390 527374062 /nfs/dbraw/zinc/37/40/62/527374062.db2.gz UMDDSLWJPIEHPH-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013586030 555524310 /nfs/dbraw/zinc/52/43/10/555524310.db2.gz GEEGZMULWPRLIU-UHFFFAOYSA-N -1 0 482.583 4.935 40 0 JJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)c1 ZINC000019933826 555550964 /nfs/dbraw/zinc/55/09/64/555550964.db2.gz FCHMUGRGIQKBEG-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000013676084 555566956 /nfs/dbraw/zinc/56/69/56/555566956.db2.gz RSNCSOJJIAKPNS-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM CCCCOC(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000013676903 555567782 /nfs/dbraw/zinc/56/77/82/555567782.db2.gz OHJKXAZEVCTYFM-UHFFFAOYSA-N -1 0 458.561 4.758 40 0 JJABRM CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009972923 555572988 /nfs/dbraw/zinc/57/29/88/555572988.db2.gz CNOFVXWYEMCLJA-NGWPFTMJSA-N -1 0 458.967 4.666 40 0 JJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1Cl ZINC000020046394 555616935 /nfs/dbraw/zinc/61/69/35/555616935.db2.gz VDRZIPTXYQRZFP-UHFFFAOYSA-N -1 0 483.977 4.828 40 0 JJABRM CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000020104517 555636796 /nfs/dbraw/zinc/63/67/96/555636796.db2.gz WYUGYTOJLJRGRN-JOCHJYFZSA-N -1 0 468.575 4.909 40 0 JJABRM CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000020111660 555648550 /nfs/dbraw/zinc/64/85/50/555648550.db2.gz DIFJUFUPOMTWGH-XMMPIXPASA-N -1 0 498.601 4.918 40 0 JJABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000013956318 555660852 /nfs/dbraw/zinc/66/08/52/555660852.db2.gz HYZXQQXVMNQOMB-VGOFMYFVSA-N -1 0 450.564 4.535 40 0 JJABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1cc(Br)cc(Br)c1OC ZINC000020141282 555663224 /nfs/dbraw/zinc/66/32/24/555663224.db2.gz CKIMAOFSTADDFK-UHFFFAOYSA-N -1 0 493.535 4.833 40 0 JJABRM COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1Br ZINC000020152937 555671070 /nfs/dbraw/zinc/67/10/70/555671070.db2.gz XOZLXMITSTWIAH-UHFFFAOYSA-N -1 0 478.151 4.590 40 0 JJABRM COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000014153608 555709758 /nfs/dbraw/zinc/70/97/58/555709758.db2.gz JEAWJWDMMVCNMY-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000014154105 555710975 /nfs/dbraw/zinc/71/09/75/555710975.db2.gz YUAZFOUQRQUHRQ-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc2ccccc2cc1OC ZINC000014273978 555775381 /nfs/dbraw/zinc/77/53/81/555775381.db2.gz ZFEUKZKRPXYAAN-UHFFFAOYSA-N -1 0 477.615 4.553 40 0 JJABRM CCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)c2C(=O)OCC)cc1 ZINC000020568787 555822308 /nfs/dbraw/zinc/82/23/08/555822308.db2.gz CXNJPTWSJVTPCZ-YHELAOLJSA-N -1 0 471.575 4.751 40 0 JJABRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1 ZINC000015225901 555886938 /nfs/dbraw/zinc/88/69/38/555886938.db2.gz YVSGDHSMLQIYOF-MTJSOVHGSA-N -1 0 472.570 4.873 40 0 JJABRM Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000022564811 555935618 /nfs/dbraw/zinc/93/56/18/555935618.db2.gz VKDFYYGIZONLKD-UHFFFAOYSA-N -1 0 458.175 4.661 40 0 JJABRM CCN(CC)C(=S)S[C@H](C)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000019203019 556333878 /nfs/dbraw/zinc/33/38/78/556333878.db2.gz XVKABYMZHWAGPF-MRVPVSSYSA-N -1 0 455.237 4.848 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)cc1C ZINC000030752685 556371887 /nfs/dbraw/zinc/37/18/87/556371887.db2.gz ZMNKRGXSJNNOQP-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)n1 ZINC000030753731 556372290 /nfs/dbraw/zinc/37/22/90/556372290.db2.gz IXHDGFVXHUNMDT-KRWDZBQOSA-N -1 0 488.997 4.570 40 0 JJABRM COc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000032116752 556425042 /nfs/dbraw/zinc/42/50/42/556425042.db2.gz MXCNIWUMLQPEPJ-UHFFFAOYSA-N -1 0 479.950 4.941 40 0 JJABRM COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000032117156 556425621 /nfs/dbraw/zinc/42/56/21/556425621.db2.gz DHLNPVXHXYTJDJ-PBFYJAPKSA-N -1 0 465.886 4.576 40 0 JJABRM COCOc1cc(-c2oc3cc(OC)cc(=O)c-3c([O-])c2OC)ccc1OCc1ccccc1 ZINC000038205978 560086345 /nfs/dbraw/zinc/08/63/45/560086345.db2.gz YZSWZHSOTIVCJY-UHFFFAOYSA-N -1 0 464.470 4.745 40 0 biogenic,in-vitro JJABRM C[C@@H](NC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1)C(=O)[O-] ZINC000062715277 569614272 /nfs/dbraw/zinc/61/42/72/569614272.db2.gz AZGAETGLZWHARG-CUXKMMBLSA-N -1 0 460.368 4.928 40 0 JJABRM C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000033393912 569625627 /nfs/dbraw/zinc/62/56/27/569625627.db2.gz LZJXMSPLXFNNAW-SFQUDFHCSA-N -1 0 469.360 4.695 40 0 JJABRM COc1ccc(C(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000033659209 569630020 /nfs/dbraw/zinc/63/00/20/569630020.db2.gz CFTMKMIWGBINQT-KGENOOAVSA-N -1 0 486.480 4.738 40 0 JJABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000033685277 569630802 /nfs/dbraw/zinc/63/08/02/569630802.db2.gz AZSKVEDMLAWGFP-UHFFFAOYSA-N -1 0 456.911 4.794 40 0 JJABRM Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000035167562 569677244 /nfs/dbraw/zinc/67/72/44/569677244.db2.gz REKLRCRHRLFJFM-NDENLUEZSA-N -1 0 493.560 4.965 40 0 JJABRM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C2=O)c1 ZINC000035376193 569684926 /nfs/dbraw/zinc/68/49/26/569684926.db2.gz RKWJIFVWOUMASD-FYJGNVAPSA-N -1 0 486.480 4.738 40 0 JJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2OC)sc2c1CCCC2 ZINC000072414582 569704021 /nfs/dbraw/zinc/70/40/21/569704021.db2.gz TWSCVFINSUGASX-UHFFFAOYSA-N -1 0 464.392 4.920 40 0 JJABRM Cc1cc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 ZINC000100763281 569769130 /nfs/dbraw/zinc/76/91/30/569769130.db2.gz DSUHCVFNFSHVCM-ILWGZMRPSA-N -1 0 491.584 4.775 40 0 JJABRM CCCCCCc1c(C)c2ccc(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(C)c2oc1=O ZINC000101968691 569808412 /nfs/dbraw/zinc/80/84/12/569808412.db2.gz VWOOUTZXHHVCRN-BGYRXZFFSA-N -1 0 471.594 4.919 40 0 JJABRM Cc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1 ZINC000040397651 569825798 /nfs/dbraw/zinc/82/57/98/569825798.db2.gz BKGNCOUDBXZNTD-OAQYLSRUSA-N -1 0 458.905 4.541 40 0 JJABRM COc1ccc(C(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000104168418 569842364 /nfs/dbraw/zinc/84/23/64/569842364.db2.gz WTLHHEWNZALMIU-SFHVURJKSA-N -1 0 474.465 4.649 40 0 JJABRM COc1ccc([C@H](CC(=O)c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000104168414 569842398 /nfs/dbraw/zinc/84/23/98/569842398.db2.gz KAEJNAAQVHOUJZ-SFHVURJKSA-N -1 0 474.465 4.649 40 0 JJABRM O=C([O-])c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)nc2ccc(Br)cc21 ZINC000104550510 569845975 /nfs/dbraw/zinc/84/59/75/569845975.db2.gz DBBSWUSKXIGQJP-IRXDYDNUSA-N -1 0 477.314 4.818 40 0 JJABRM COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000108118521 569858717 /nfs/dbraw/zinc/85/87/17/569858717.db2.gz OGZUYKLAWBHBHP-UHFFFAOYSA-N -1 0 460.939 4.719 40 0 JJABRM COc1cccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1OCC(=O)[O-] ZINC000214886133 569876997 /nfs/dbraw/zinc/87/69/97/569876997.db2.gz WLYRQUXFEJKBBL-LZYBPNLTSA-N -1 0 468.314 4.702 40 0 JJABRM COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000222825896 569892012 /nfs/dbraw/zinc/89/20/12/569892012.db2.gz MFNXBEMSQRHLPN-OAHLLOKOSA-N -1 0 474.966 4.649 40 0 JJABRM CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)s1 ZINC000223067154 569898369 /nfs/dbraw/zinc/89/83/69/569898369.db2.gz JZYUPHKFHGARJC-UHFFFAOYSA-N -1 0 483.040 4.973 40 0 JJABRM CSc1ccc(S(=O)(=O)[N-]c2nnc(SC(C)C)s2)cc1C(=O)N1CCCCCC1 ZINC000223121494 569900097 /nfs/dbraw/zinc/90/00/97/569900097.db2.gz OAIJUXFGPOYKIG-UHFFFAOYSA-N -1 0 486.710 4.578 40 0 JJABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)s1 ZINC000223285048 569906127 /nfs/dbraw/zinc/90/61/27/569906127.db2.gz RVCREGLUKABVAG-UHFFFAOYSA-N -1 0 462.622 4.616 40 0 JJABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 ZINC000223325644 569907613 /nfs/dbraw/zinc/90/76/13/569907613.db2.gz XXLNZLZBRXWYNW-ITEAAPOESA-N -1 0 483.977 4.845 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 ZINC000223475454 569912586 /nfs/dbraw/zinc/91/25/86/569912586.db2.gz NPYVHZQGVFSITP-PKTZIBPZSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3cccnc3)o2)c1 ZINC000223475648 569912588 /nfs/dbraw/zinc/91/25/88/569912588.db2.gz UQZZGLWLYSSPQO-PKTZIBPZSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)c1 ZINC000223512996 569914108 /nfs/dbraw/zinc/91/41/08/569914108.db2.gz AGTXUKPMPAAAKR-DHIUTWEWSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 ZINC000223512819 569914118 /nfs/dbraw/zinc/91/41/18/569914118.db2.gz KAPJMOTYGBLQKA-PKTZIBPZSA-N -1 0 456.527 4.608 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)o1 ZINC000223515321 569914197 /nfs/dbraw/zinc/91/41/97/569914197.db2.gz HPTVWEGVQDWIEI-BJKOFHAPSA-N -1 0 470.554 4.916 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 ZINC000223553224 569915724 /nfs/dbraw/zinc/91/57/24/569915724.db2.gz GFJXGDCEGJFOEN-GOTSBHOMSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)o1 ZINC000223553162 569915748 /nfs/dbraw/zinc/91/57/48/569915748.db2.gz GFJXGDCEGJFOEN-XZOQPEGZSA-N -1 0 456.527 4.608 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccn3)o2)cc1 ZINC000223553668 569915778 /nfs/dbraw/zinc/91/57/78/569915778.db2.gz NKWOROKNPOTMKA-XZOQPEGZSA-N -1 0 456.527 4.608 40 0 JJABRM COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000223739916 569921738 /nfs/dbraw/zinc/92/17/38/569921738.db2.gz VWOBDUWFWCUSLU-YADHBBJMSA-N -1 0 499.976 4.619 40 0 JJABRM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223772468 569922834 /nfs/dbraw/zinc/92/28/34/569922834.db2.gz HEBFDXMAWOFNGQ-ZEQRLZLVSA-N -1 0 470.554 4.756 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 ZINC000223874006 569925822 /nfs/dbraw/zinc/92/58/22/569925822.db2.gz CHZBEZZINLPRQL-XZOQPEGZSA-N -1 0 457.511 4.923 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(O)cc3)o2)cc1 ZINC000223874064 569925850 /nfs/dbraw/zinc/92/58/50/569925850.db2.gz CHZBEZZINLPRQL-GOTSBHOMSA-N -1 0 457.511 4.923 40 0 JJABRM CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223907915 569926873 /nfs/dbraw/zinc/92/68/73/569926873.db2.gz OXCKOQMQYGKUFU-RPBOFIJWSA-N -1 0 483.597 4.814 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(C)c3)ccc2Cl)c1 ZINC000223959653 569928486 /nfs/dbraw/zinc/92/84/86/569928486.db2.gz SKZHWRCUEABVQO-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C)ccc2Cl)c(C)c1 ZINC000223965433 569928733 /nfs/dbraw/zinc/92/87/33/569928733.db2.gz AMFANUGRINHNGQ-UHFFFAOYSA-N 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CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)cc1NC(=O)c1ccccc1 ZINC000408596194 569966731 /nfs/dbraw/zinc/96/67/31/569966731.db2.gz ROBHCUAWCFEAOK-UHFFFAOYSA-N -1 0 490.965 4.809 40 0 JJABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000408617564 569976267 /nfs/dbraw/zinc/97/62/67/569976267.db2.gz DCMMZSBXSZINHQ-UHFFFAOYSA-N -1 0 492.475 4.854 40 0 JJABRM CCc1nc(SC(=Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630530 569982347 /nfs/dbraw/zinc/98/23/47/569982347.db2.gz BDBVGBBVKRXWKD-WQRHYEAKSA-N -1 0 490.379 4.935 40 0 JJABRM CCn1c(S/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631105 569982706 /nfs/dbraw/zinc/98/27/06/569982706.db2.gz CAGBAIYHVWWKJC-UNOMPAQXSA-N -1 0 475.954 4.862 40 0 JJABRM CCCc1nc(SC(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631333 569982813 /nfs/dbraw/zinc/98/28/13/569982813.db2.gz HQOXIWZQVULVJI-NDENLUEZSA-N -1 0 479.537 4.708 40 0 JJABRM CCOC(=O)COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1 ZINC000408633309 569984488 /nfs/dbraw/zinc/98/44/88/569984488.db2.gz MLXYEDSRAFPZPY-ZDLGFXPLSA-N -1 0 490.921 4.558 40 0 JJABRM CCn1c(S/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634893 569985404 /nfs/dbraw/zinc/98/54/04/569985404.db2.gz XSOBEXLLVNNKOE-LSCVHKIXSA-N -1 0 491.953 4.568 40 0 JJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)cc1 ZINC000225515201 570001573 /nfs/dbraw/zinc/00/15/73/570001573.db2.gz INDYORLWXWCKEY-RPBOFIJWSA-N -1 0 498.564 4.651 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)o1 ZINC000225514915 570001599 /nfs/dbraw/zinc/00/15/99/570001599.db2.gz LJSDHZRKWHXRSF-LOSJGSFVSA-N -1 0 498.564 4.651 40 0 JJABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@H](C)c1ccccc1)CCCC2 ZINC000225612198 570009384 /nfs/dbraw/zinc/00/93/84/570009384.db2.gz SSIOXUFXUHNJBK-GOSISDBHSA-N -1 0 464.587 4.866 40 0 JJABRM 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CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OCC ZINC000408694615 570017163 /nfs/dbraw/zinc/01/71/63/570017163.db2.gz KQJBDLCTRAGTIW-GOSISDBHSA-N -1 0 468.575 4.776 40 0 JJABRM O=c1sc2cc(S(=O)(=O)[N-]c3ccccc3C(F)(F)F)ccc2n1Cc1ccccc1 ZINC000225740957 570018931 /nfs/dbraw/zinc/01/89/31/570018931.db2.gz PJDBMXUOFMEESA-UHFFFAOYSA-N -1 0 464.490 4.931 40 0 JJABRM CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)s1 ZINC000225743951 570019293 /nfs/dbraw/zinc/01/92/93/570019293.db2.gz ZGXYOUSBJZISAF-UHFFFAOYSA-N -1 0 469.013 4.583 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(C)cc3)cc2)c(OC)c1 ZINC000408703116 570023130 /nfs/dbraw/zinc/02/31/30/570023130.db2.gz NHGFEEANXCAYCH-UHFFFAOYSA-N -1 0 484.574 4.611 40 0 JJABRM CCOc1cc(C(=O)[O-])cc(I)c1OCc1cccc(Br)c1 ZINC000226326452 570037548 /nfs/dbraw/zinc/03/75/48/570037548.db2.gz ZFXHXQVRQMCILF-UHFFFAOYSA-N -1 0 477.092 4.730 40 0 JJABRM O=C([O-])c1ccc(-c2ccc(Cl)c(NS(=O)(=O)c3ccc(Br)cc3)c2)o1 ZINC000226353233 570037570 /nfs/dbraw/zinc/03/75/70/570037570.db2.gz WESKVGBIZVHCTP-UHFFFAOYSA-N -1 0 456.701 4.862 40 0 JJABRM CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1 ZINC000408811275 570049197 /nfs/dbraw/zinc/04/91/97/570049197.db2.gz AUOHSBYJBMNAND-UHFFFAOYSA-N -1 0 473.909 4.659 40 0 JJABRM CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408812179 570049510 /nfs/dbraw/zinc/04/95/10/570049510.db2.gz CHWVMBPFHJERMY-YVLHZVERSA-N -1 0 492.347 4.791 40 0 JJABRM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)c2ccccc2)cc1 ZINC000245232168 570056860 /nfs/dbraw/zinc/05/68/60/570056860.db2.gz PUPGGCCQMHAVGY-AQWTWLKTSA-N -1 0 456.538 4.891 40 0 JJABRM O=C(CSc1nc([O-])cc(=O)n1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1Cl ZINC000408893792 570066569 /nfs/dbraw/zinc/06/65/69/570066569.db2.gz FQWJHPZBKVSYHW-UHFFFAOYSA-N -1 0 456.738 4.629 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)SCc3ccccc3)cc2)c1 ZINC000408920611 570077012 /nfs/dbraw/zinc/07/70/12/570077012.db2.gz KBJLNNDYYFPKTD-QGZVFWFLSA-N -1 0 486.615 4.765 40 0 JJABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Cl)c1 ZINC000409013319 570100261 /nfs/dbraw/zinc/10/02/61/570100261.db2.gz MWUDPZIVJIDJRF-CIAFOILYSA-N -1 0 480.879 4.849 40 0 JJABRM CC1(C)OCc2cc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])ccc2O1 ZINC000255970328 570106557 /nfs/dbraw/zinc/10/65/57/570106557.db2.gz DVEGPXAHQDWTBY-XMMPIXPASA-N -1 0 473.525 4.866 40 0 JJABRM O=C([O-])c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1COc1ccccc1Cl ZINC000257202810 570108585 /nfs/dbraw/zinc/10/85/85/570108585.db2.gz ANNHEXWVCZNFAF-OAQYLSRUSA-N -1 0 490.940 4.677 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(OCc2cccc(F)c2)c1 ZINC000257205980 570109736 /nfs/dbraw/zinc/10/97/36/570109736.db2.gz BBJGXNBGVBFQTF-UHFFFAOYSA-N -1 0 453.413 4.542 40 0 JJABRM O=C([O-])CN(Cc1ccc(F)cc1Cl)C(=O)CCCn1c2ccccc2nc1C(F)(F)F ZINC000257206681 570109819 /nfs/dbraw/zinc/10/98/19/570109819.db2.gz BEMUOPGXPCZGDS-UHFFFAOYSA-N -1 0 471.838 4.741 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(C(=O)c4ccc(C(=O)[O-])cc4)[C@@H]3C[C@H]21 ZINC000257209940 570110930 /nfs/dbraw/zinc/11/09/30/570110930.db2.gz BSMURPLFDLWDGS-CZAYHTPWSA-N -1 0 455.938 4.960 40 0 JJABRM CC(C)c1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccc3c(c2)OCO3)c(C(=O)[O-])c1 ZINC000257229050 570116696 /nfs/dbraw/zinc/11/66/96/570116696.db2.gz FWMYUJYWOCHXCZ-UHFFFAOYSA-N -1 0 475.541 4.887 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000257232201 570117710 /nfs/dbraw/zinc/11/77/10/570117710.db2.gz GJUUHCVIOOQXQB-UHFFFAOYSA-N -1 0 453.413 4.542 40 0 JJABRM CC(C)Oc1cccc(CN(CC(=O)[O-])C(=O)CCCn2c3ccccc3nc2C(F)(F)F)c1 ZINC000257238278 570119652 /nfs/dbraw/zinc/11/96/52/570119652.db2.gz HKGYITSOAJTGMW-UHFFFAOYSA-N -1 0 477.483 4.736 40 0 JJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3c(F)cccc3Cl)ccc2n1Cc1ccccc1 ZINC000257239666 570120042 /nfs/dbraw/zinc/12/00/42/570120042.db2.gz HQHNMJZKAPNYSB-UHFFFAOYSA-N -1 0 465.912 4.913 40 0 JJABRM O=C([O-])c1cccc(Br)c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000257241449 570120657 /nfs/dbraw/zinc/12/06/57/570120657.db2.gz HYBNMVCVFRZBPH-UHFFFAOYSA-N -1 0 454.320 4.755 40 0 JJABRM COc1cc(C(=O)N(CCc2ccc(F)cc2)CC(=O)[O-])cc2c1O[C@](C)(Cc1ccc(F)cc1)C2 ZINC000257247334 570122357 /nfs/dbraw/zinc/12/23/57/570122357.db2.gz IYNNJVYLQLORSH-MUUNZHRXSA-N -1 0 495.522 4.679 40 0 JJABRM C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccccc3F)CC(=O)[O-])ccc2O1 ZINC000257251339 570123551 /nfs/dbraw/zinc/12/35/51/570123551.db2.gz JQIYVTAYYDXUQA-NDEPHWFRSA-N -1 0 479.523 4.600 40 0 JJABRM COc1cccc2c1OC(C)(C)[C@H]1CC[C@H](C3CCN(C(=O)CC(C)(C)CC(=O)[O-])CC3)O[C@H]21 ZINC000257256194 570124914 /nfs/dbraw/zinc/12/49/14/570124914.db2.gz KKKZICXUQGVDMK-DCLXLUIPSA-N -1 0 473.610 4.832 40 0 JJABRM C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3ccc(F)cc3)CC(=O)[O-])ccc2O1 ZINC000257257039 570125274 /nfs/dbraw/zinc/12/52/74/570125274.db2.gz KNVYOZAWXHFTFS-MUUNZHRXSA-N -1 0 479.523 4.600 40 0 JJABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(F)cc3)ccc2O1 ZINC000257259048 570126006 /nfs/dbraw/zinc/12/60/06/570126006.db2.gz KWQIUZHFNVKSPI-SANMLTNESA-N -1 0 451.469 4.628 40 0 JJABRM COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)[O-])c(CCc3ccc(C)c(OC)c3)n2)c1 ZINC000257260831 570126608 /nfs/dbraw/zinc/12/66/08/570126608.db2.gz LEOWLMATUGZHAH-HSZRJFAPSA-N -1 0 477.561 4.636 40 0 JJABRM CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3)CC[C@@H]2O)c1 ZINC000257262105 570127077 /nfs/dbraw/zinc/12/70/77/570127077.db2.gz LKBDSSIMZHBAOW-YGOYIFOWSA-N -1 0 473.013 4.908 40 0 JJABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1 ZINC000257268549 570129137 /nfs/dbraw/zinc/12/91/37/570129137.db2.gz MMEYUSDRMMHMTH-NDEPHWFRSA-N -1 0 461.533 4.840 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CC[N@H+](Cc4ccccc4OCC(=O)[O-])C[C@H]3C[C@H]21 ZINC000257272331 570130373 /nfs/dbraw/zinc/13/03/73/570130373.db2.gz NCAQVEVBQGDPJY-KJFBJOSPSA-N -1 0 471.981 4.943 40 0 JJABRM C[C@H](CNc1ncc(C(=O)[O-])c(CCCN(C)c2ccccc2)n1)Oc1ccccc1Cl ZINC000257275465 570131308 /nfs/dbraw/zinc/13/13/08/570131308.db2.gz NPNIJKRXHNHGGT-QGZVFWFLSA-N -1 0 454.958 4.777 40 0 JJABRM COc1ccc(-c2cc(C(=O)N(CCc3ccccc3F)CC(=O)[O-])c3ccccc3n2)cc1 ZINC000257285243 570134188 /nfs/dbraw/zinc/13/41/88/570134188.db2.gz PGFVTWSJFPMZDD-UHFFFAOYSA-N -1 0 458.489 4.819 40 0 JJABRM CC(=O)N[C@]1(C)C[C@H](c2cccc(Br)c2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257290344 570135589 /nfs/dbraw/zinc/13/55/89/570135589.db2.gz QCOLYHZSLDQTDQ-JQVVWYNYSA-N -1 0 480.330 4.539 40 0 JJABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccccc1 ZINC000409125813 570137843 /nfs/dbraw/zinc/13/78/43/570137843.db2.gz KMXPPNPUDJYYGM-LICLKQGHSA-N -1 0 492.347 4.548 40 0 JJABRM COc1cc(C(=O)N(CCc2cccc(F)c2)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccccc1F)C2 ZINC000257299209 570138167 /nfs/dbraw/zinc/13/81/67/570138167.db2.gz RPCYJJNKONIXFS-NDEPHWFRSA-N -1 0 495.522 4.679 40 0 JJABRM O=C([O-])CN(Cc1ccccc1Cl)C(=O)CCCn1c2ccccc2nc1C(F)(F)F ZINC000257302876 570139259 /nfs/dbraw/zinc/13/92/59/570139259.db2.gz SETSKUDXQQYXNK-UHFFFAOYSA-N -1 0 453.848 4.602 40 0 JJABRM COc1ccccc1C(=O)N1CCC[C@]2(CO[C@H]3c4ccccc4O[C@](C)(CCC(=O)[O-])[C@@H]3C2)C1 ZINC000257307264 570140542 /nfs/dbraw/zinc/14/05/42/570140542.db2.gz SXXOXKXWNSEGGP-PBZYWSQVSA-N -1 0 479.573 4.711 40 0 JJABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O ZINC000409137381 570142916 /nfs/dbraw/zinc/14/29/16/570142916.db2.gz WWJJMQGPCYBXGU-VIZOYTHASA-N -1 0 456.278 4.832 40 0 JJABRM CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)[O-])c4)[C@@H]3C[C@H]1C(C)(C)O2 ZINC000257315752 570143172 /nfs/dbraw/zinc/14/31/72/570143172.db2.gz VCQFFKOASVENNA-YNIBOWSTSA-N -1 0 493.600 4.979 40 0 JJABRM C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccc(F)cc3)ccc2O1 ZINC000257322732 570145356 /nfs/dbraw/zinc/14/53/56/570145356.db2.gz WHDRFINMQOCHIK-MHZLTWQESA-N -1 0 465.496 4.557 40 0 JJABRM CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3C(=O)c3ccc(C(=O)[O-])cc3)O[C@@H]21 ZINC000257322766 570145411 /nfs/dbraw/zinc/14/54/11/570145411.db2.gz WHIHEMMZELCZNJ-FQOCKNPQSA-N -1 0 465.546 4.706 40 0 JJABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409143405 570145609 /nfs/dbraw/zinc/14/56/09/570145609.db2.gz MBIDFPXAKLVORC-GIJQJNRQSA-N -1 0 498.395 4.928 40 0 JJABRM CC(C)(C)OC(=O)N1[C@@H](c2cccc(F)c2)[C@@H](c2ccn(-c3ccccc3)n2)C[C@H]1C(=O)[O-] ZINC000257324710 570145776 /nfs/dbraw/zinc/14/57/76/570145776.db2.gz WPULZADBZHCXED-HJNYFJLDSA-N -1 0 451.498 4.930 40 0 JJABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000409144908 570146378 /nfs/dbraw/zinc/14/63/78/570146378.db2.gz QLQQJHLNEKGCNR-WUXMJOGZSA-N -1 0 474.741 4.968 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)[O-])C[C@H]3C[C@@H]21 ZINC000257327878 570146902 /nfs/dbraw/zinc/14/69/02/570146902.db2.gz XDDAOGUQGTXRSZ-BBOHXYNISA-N -1 0 485.964 4.583 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)[O-])C[C@@H]3C[C@@H]21 ZINC000257327880 570146985 /nfs/dbraw/zinc/14/69/85/570146985.db2.gz XDDAOGUQGTXRSZ-YTCTWSIISA-N -1 0 485.964 4.583 40 0 JJABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3ccccc3F)C[C@H]21 ZINC000257333845 570148709 /nfs/dbraw/zinc/14/87/09/570148709.db2.gz YDIIXAQODKKCND-FLXBVFITSA-N -1 0 467.537 4.523 40 0 JJABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)c1ccccc1OCc1ccc(Cl)cc1 ZINC000257340952 570150687 /nfs/dbraw/zinc/15/06/87/570150687.db2.gz ZIFYKRKAQIARKG-UHFFFAOYSA-N -1 0 450.343 5.000 40 0 JJABRM CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1 ZINC000409180653 570158979 /nfs/dbraw/zinc/15/89/79/570158979.db2.gz YUAWHXQEFOQIND-SXGWCWSVSA-N -1 0 451.331 4.936 40 0 JJABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1 ZINC000260927051 570164775 /nfs/dbraw/zinc/16/47/75/570164775.db2.gz XXLNZLZBRXWYNW-UJUVCNOISA-N -1 0 483.977 4.845 40 0 JJABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OCC(=O)[O-] ZINC000409211448 570170039 /nfs/dbraw/zinc/17/00/39/570170039.db2.gz NPNDHDSPYXCSGV-YVLHZVERSA-N -1 0 492.347 4.548 40 0 JJABRM CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000409237771 570180524 /nfs/dbraw/zinc/18/05/24/570180524.db2.gz LQIIYYDDFZGGKH-UHFFFAOYSA-N -1 0 461.923 4.875 40 0 JJABRM O=C([O-])c1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000409239298 570181144 /nfs/dbraw/zinc/18/11/44/570181144.db2.gz CZFJBGFWHOACPL-ODLFYWEKSA-N -1 0 456.285 4.575 40 0 JJABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)c1 ZINC000409244079 570183363 /nfs/dbraw/zinc/18/33/63/570183363.db2.gz XGZRKKCMWQIORW-FYJGNVAPSA-N -1 0 462.889 4.710 40 0 JJABRM COc1cccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409244871 570183712 /nfs/dbraw/zinc/18/37/12/570183712.db2.gz JXLPFSNOEJOPOZ-NJPLLEPOSA-N -1 0 492.347 4.546 40 0 JJABRM Cc1cc(C)n(-c2ccc(N3C(=O)c4cccc5c(N6CCCC6)ccc(c45)C3=O)cc2C(=O)[O-])n1 ZINC000408534863 570189621 /nfs/dbraw/zinc/18/96/21/570189621.db2.gz RMOAQZXLCFNTFN-UHFFFAOYSA-N -1 0 480.524 4.741 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2Cl)c(C)c1 ZINC000408542898 570192010 /nfs/dbraw/zinc/19/20/10/570192010.db2.gz BCGHHTNHWMEGSX-UHFFFAOYSA-N -1 0 498.048 4.716 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)cc1 ZINC000408547227 570193632 /nfs/dbraw/zinc/19/36/32/570193632.db2.gz XCRQEGFZADSENP-UHFFFAOYSA-N -1 0 464.996 4.705 40 0 JJABRM COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1C ZINC000408549536 570194560 /nfs/dbraw/zinc/19/45/60/570194560.db2.gz ZQIVKRXRAKCASH-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCSCc2cccc(C)c2)cc1 ZINC000408549302 570194596 /nfs/dbraw/zinc/19/45/96/570194596.db2.gz XBJGMXOZZDLFSE-UHFFFAOYSA-N -1 0 454.617 4.767 40 0 JJABRM CCc1ccc(N2C(=O)[C@@H](CC(=O)[O-])S[C@@]23c2ccccc2N(Cc2ccccc2)C3=O)cc1 ZINC000005759347 194407171 /nfs/dbraw/zinc/40/71/71/194407171.db2.gz IOQUCOFHSRKGBG-YIXXDRMTSA-N -1 0 472.566 4.572 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 ZINC000009234073 194620055 /nfs/dbraw/zinc/62/00/55/194620055.db2.gz UDVIUIARFUPYEE-UDWIEESQSA-N -1 0 462.483 4.628 40 0 JJABRM COc1ccc([C@@H]2CC(=O)c3c(C)nc([N-]c4nc(C)c5ccccc5n4)nc3C2)cc1OC ZINC000020634860 195191579 /nfs/dbraw/zinc/19/15/79/195191579.db2.gz PIESGARQORNBOQ-KRWDZBQOSA-N -1 0 455.518 4.710 40 0 JJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 ZINC000020766477 195221756 /nfs/dbraw/zinc/22/17/56/195221756.db2.gz BZQYJRPJAGARJB-UHFFFAOYSA-N -1 0 456.951 4.742 40 0 JJABRM CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016323232 519038247 /nfs/dbraw/zinc/03/82/47/519038247.db2.gz NSMPQRRUVYMSNO-UHFFFAOYSA-N -1 0 455.363 4.881 40 0 JJABRM CCOc1ccccc1CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000013670399 521470879 /nfs/dbraw/zinc/47/08/79/521470879.db2.gz PFFSRGXFOBALPY-UHFFFAOYSA-N -1 0 452.576 4.557 40 0 JJABRM CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000030865739 521499582 /nfs/dbraw/zinc/49/95/82/521499582.db2.gz KJNYCWPKKGBSTF-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(Br)c(Br)c1[O-] ZINC000016194706 521901425 /nfs/dbraw/zinc/90/14/25/521901425.db2.gz PIJLRHPNZFSAOL-UHFFFAOYSA-N -1 0 486.185 4.770 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 ZINC000044903160 523843766 /nfs/dbraw/zinc/84/37/66/523843766.db2.gz BDXJNHSIPXWBLA-MRXNPFEDSA-N -1 0 474.966 4.864 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 ZINC000020460769 523844285 /nfs/dbraw/zinc/84/42/85/523844285.db2.gz MRGZXUJHCJEOAF-LJQANCHMSA-N -1 0 468.575 4.827 40 0 JJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000020453235 525143717 /nfs/dbraw/zinc/14/37/17/525143717.db2.gz ARWJKMXIUOTIAL-MRXNPFEDSA-N -1 0 458.967 4.949 40 0 JJABRM C[C@@H]1NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000016605574 525553121 /nfs/dbraw/zinc/55/31/21/525553121.db2.gz XDXCCPNTMOGEPK-HCZVKUGISA-N -1 0 453.292 4.731 40 0 JJABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)cc2)c1C ZINC000006238622 526641014 /nfs/dbraw/zinc/64/10/14/526641014.db2.gz GOUBVMVZPBZMDI-UHFFFAOYSA-N -1 0 499.552 4.955 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000006141509 527258214 /nfs/dbraw/zinc/25/82/14/527258214.db2.gz VBLSKDCBYBLTKM-UHFFFAOYSA-N -1 0 487.566 4.806 40 0 JJABRM CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000881478 553818038 /nfs/dbraw/zinc/81/80/38/553818038.db2.gz RUMCKAPHIJSBLR-UHFFFAOYSA-N -1 0 454.976 4.923 40 0 JJABRM Cc1cnc(NCCCCNc2ncc(C)c(-c3ccccc3O)n2)nc1-c1ccccc1O ZINC000001578291 553979103 /nfs/dbraw/zinc/97/91/03/553979103.db2.gz RGVUQNQWINUCTH-UHFFFAOYSA-N -1 0 456.550 4.933 40 0 JJABRM CC(C)(C[NH+]1CCCCC1)C(=O)C[C@@H](SCCS(=O)(=O)[O-])c1ccc(Br)cc1 ZINC000005849369 554494937 /nfs/dbraw/zinc/49/49/37/554494937.db2.gz RRGMXASOBKVGMC-GOSISDBHSA-N -1 0 492.501 4.583 40 0 JJABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(-c2cn3cccc(C)c3n2)c1 ZINC000008833852 554731254 /nfs/dbraw/zinc/73/12/54/554731254.db2.gz XHXJHDWLRGHCND-UHFFFAOYSA-N -1 0 472.364 4.882 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000009142215 554935261 /nfs/dbraw/zinc/93/52/61/554935261.db2.gz DUGVIDIRZWFUAB-UHFFFAOYSA-N -1 0 466.419 4.698 40 0 JJABRM CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000009347686 555113637 /nfs/dbraw/zinc/11/36/37/555113637.db2.gz OPXAHFXFFJHGIH-GVAUOCQISA-N -1 0 486.524 4.615 40 0 JJABRM CCOC(=O)c1c(-c2cccc3ccccc32)csc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000013139476 555336560 /nfs/dbraw/zinc/33/65/60/555336560.db2.gz JDAGGLNVGHBHEU-ZSXPUABSSA-N -1 0 465.527 4.562 40 0 JJABRM COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000010112228 555624976 /nfs/dbraw/zinc/62/49/76/555624976.db2.gz ZKNHUMKKBYQGDY-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM CCOC(=O)c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000010112286 555625295 /nfs/dbraw/zinc/62/52/95/555625295.db2.gz ORCMSMBHXXVUER-UHFFFAOYSA-N -1 0 452.532 4.533 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c1 ZINC000014153789 555710359 /nfs/dbraw/zinc/71/03/59/555710359.db2.gz WBYZUAIGCTVFFP-UHFFFAOYSA-N -1 0 485.993 4.840 40 0 JJABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3sccc3-c3ccc(C)cc3)cc2)c1C ZINC000014169247 555721161 /nfs/dbraw/zinc/72/11/61/555721161.db2.gz YZDRONRGLVMGRD-WNAAXNPUSA-N -1 0 467.572 4.803 40 0 JJABRM COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2[O-])cc1Br ZINC000014270337 555762341 /nfs/dbraw/zinc/76/23/41/555762341.db2.gz HPYLOPXPBXVIOG-UHFFFAOYSA-N -1 0 450.141 4.597 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)c(OC)c1 ZINC000014396607 555802197 /nfs/dbraw/zinc/80/21/97/555802197.db2.gz VYURGIKYWVZRSY-UHFFFAOYSA-N -1 0 495.601 4.747 40 0 JJABRM C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000014397934 555803604 /nfs/dbraw/zinc/80/36/04/555803604.db2.gz FWJROIDEOBPVQQ-OAHLLOKOSA-N -1 0 459.593 4.647 40 0 JJABRM CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccc(F)cc1)C(=O)[O-] ZINC000011865566 555840259 /nfs/dbraw/zinc/84/02/59/555840259.db2.gz PJAHVPLUEXIBIZ-RKNYENMMSA-N -1 0 465.477 4.812 40 0 JJABRM Cc1cc(NC(=O)c2ccc(Br)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1[O-] ZINC000026786913 556263362 /nfs/dbraw/zinc/26/33/62/556263362.db2.gz IPDGVNMGSFKNCI-UHFFFAOYSA-N -1 0 460.349 4.857 40 0 JJABRM COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3ccc(Br)cc3)cc(C)c2[O-])cc1 ZINC000026786927 556263394 /nfs/dbraw/zinc/26/33/94/556263394.db2.gz WFRQVGGKPOZLGZ-UHFFFAOYSA-N -1 0 490.375 4.865 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 ZINC000028207009 556317698 /nfs/dbraw/zinc/31/76/98/556317698.db2.gz KGVRCKOHBOJSGS-HNNXBMFYSA-N -1 0 456.951 4.741 40 0 JJABRM Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 ZINC000013136158 556366918 /nfs/dbraw/zinc/36/69/18/556366918.db2.gz QUUZKMCHPWALIS-IDCNUPLLSA-N -1 0 477.966 4.759 40 0 JJABRM CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 ZINC000030880155 556386353 /nfs/dbraw/zinc/38/63/53/556386353.db2.gz UXBJAYAMBVGTFI-HJOGWXRNSA-N -1 0 470.654 4.897 40 0 biogenic,in-vitro JJABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cccc(Cl)c1 ZINC000032116385 556423227 /nfs/dbraw/zinc/42/32/27/556423227.db2.gz WJQLHTHLWPNPKA-UHFFFAOYSA-N -1 0 464.566 4.697 40 0 JJABRM CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116432 556423617 /nfs/dbraw/zinc/42/36/17/556423617.db2.gz CWMKQXPBEFXRPR-UHFFFAOYSA-N -1 0 488.201 4.831 40 0 JJABRM CCCOc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000033473470 569626817 /nfs/dbraw/zinc/62/68/17/569626817.db2.gz NOTGEWLDZZBLCO-YBEGLDIGSA-N -1 0 489.322 4.849 40 0 JJABRM CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 ZINC000033691839 569630752 /nfs/dbraw/zinc/63/07/52/569630752.db2.gz LLNLMGCYEJSAJD-UHFFFAOYSA-N -1 0 452.576 4.938 40 0 JJABRM CCOc1cc(COc2ccccc2C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccccc1 ZINC000033718976 569631720 /nfs/dbraw/zinc/63/17/20/569631720.db2.gz WSYDQXOVXVITMU-UHFFFAOYSA-N -1 0 472.497 4.833 40 0 JJABRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)ccc1OC(=O)c1ccccc1 ZINC000033758006 569633848 /nfs/dbraw/zinc/63/38/48/569633848.db2.gz VLGDQPXORKFVHD-XDJHFCHBSA-N -1 0 486.480 4.820 40 0 JJABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000033775917 569634310 /nfs/dbraw/zinc/63/43/10/569634310.db2.gz UKRCTQQUIMMYNA-RGEXLXHISA-N -1 0 466.490 4.558 40 0 JJABRM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2OC(=O)c2cccc(C)c2)C1=O ZINC000033795463 569635384 /nfs/dbraw/zinc/63/53/84/569635384.db2.gz CVDUYWNCYZSEGJ-CYVLTUHYSA-N -1 0 456.454 4.730 40 0 JJABRM CCC(=O)Oc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000033872610 569636724 /nfs/dbraw/zinc/63/67/24/569636724.db2.gz QINJAJFJTAZYRR-PTNGSMBKSA-N -1 0 457.280 4.580 40 0 JJABRM COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1OC ZINC000034869930 569668290 /nfs/dbraw/zinc/66/82/90/569668290.db2.gz VWUSSWVEQUTJIO-UHFFFAOYSA-N -1 0 460.939 4.719 40 0 JJABRM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000035132478 569675529 /nfs/dbraw/zinc/67/55/29/569675529.db2.gz GWJVIADYVQTXQI-APSNUPSMSA-N -1 0 452.847 4.728 40 0 JJABRM COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1OC ZINC000035147318 569675966 /nfs/dbraw/zinc/67/59/66/569675966.db2.gz BMJMDNOJBCGHHU-DEOSSOPVSA-N -1 0 455.470 4.542 40 0 JJABRM Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2Cl)cc1 ZINC000035147776 569676104 /nfs/dbraw/zinc/67/61/04/569676104.db2.gz YTSJWPMBDKGMLB-YBFXNURJSA-N -1 0 493.903 4.761 40 0 JJABRM Cc1c2cc(Cl)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)cc2oc(=O)c1Cc1ccccc1 ZINC000100764041 569769116 /nfs/dbraw/zinc/76/91/16/569769116.db2.gz HONJASKKANWMMO-KDURUIRLSA-N -1 0 497.975 4.732 40 0 JJABRM CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(Cl)cc12 ZINC000100767842 569769317 /nfs/dbraw/zinc/76/93/17/569769317.db2.gz RERZBPOOKQSLED-OAGGEKHMSA-N -1 0 463.958 4.564 40 0 JJABRM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)c1 ZINC000100948535 569777627 /nfs/dbraw/zinc/77/76/27/569777627.db2.gz PCGMEDOSPGFPJK-FSSWDIPSSA-N -1 0 452.869 4.539 40 0 JJABRM CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101156433 569784860 /nfs/dbraw/zinc/78/48/60/569784860.db2.gz ATHOVTVQXVQWNU-GSDHBNRESA-N -1 0 472.541 4.925 40 0 JJABRM COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@H]2C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000102783318 569823828 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/nfs/dbraw/zinc/12/32/02/570123202.db2.gz JKFILTDBDCPDDD-NDEPHWFRSA-N -1 0 493.987 4.941 40 0 JJABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1ccccc1OCc1cccc(Cl)c1 ZINC000257250998 570123425 /nfs/dbraw/zinc/12/34/25/570123425.db2.gz JOYKISNRFCVZON-UHFFFAOYSA-N -1 0 480.767 4.800 40 0 JJABRM C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257255736 570124907 /nfs/dbraw/zinc/12/49/07/570124907.db2.gz KIRCWSBCELNYFT-NDEPHWFRSA-N -1 0 479.523 4.600 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(OCC(=O)[O-])c4)C[C@@H]3C[C@@H]21 ZINC000257259549 570126196 /nfs/dbraw/zinc/12/61/96/570126196.db2.gz KYWSKCAHKZLZBD-IEUDEEBGSA-N -1 0 485.964 4.583 40 0 JJABRM COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000409096885 570126984 /nfs/dbraw/zinc/12/69/84/570126984.db2.gz GXBXVDRPMYLZCP-RGVLZGJSSA-N -1 0 478.888 4.723 40 0 JJABRM COc1ccc(OC)c([C@@H]2CCCN2c2ncc(C(=O)[O-])c(CCCN(C)c3ccccc3)n2)c1 ZINC000257264507 570127717 /nfs/dbraw/zinc/12/77/17/570127717.db2.gz LUSMTKOZJUJUHN-DEOSSOPVSA-N -1 0 476.577 4.603 40 0 JJABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000257277821 570132060 /nfs/dbraw/zinc/13/20/60/570132060.db2.gz NZOBWNNCYACOOZ-UHFFFAOYSA-N -1 0 453.413 4.542 40 0 JJABRM Cc1nc2cc(C(=O)[N-]S(=O)(=O)c3ccccc3C(F)(F)F)ccc2n1C1CCCCC1 ZINC000257285468 570134303 /nfs/dbraw/zinc/13/43/03/570134303.db2.gz PHEGFMSSKABLIN-UHFFFAOYSA-N -1 0 465.497 4.987 40 0 JJABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2ccccc2)c(C(=O)OCC)c1-c1ccccc1 ZINC000409117078 570134518 /nfs/dbraw/zinc/13/45/18/570134518.db2.gz QCGHRQOULPNJMS-UHFFFAOYSA-N -1 0 459.545 4.569 40 0 JJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(Br)cc3F)ccc2n1-c1ccccc1 ZINC000257289402 570135363 /nfs/dbraw/zinc/13/53/63/570135363.db2.gz PYLVPFKNMVFJDX-UHFFFAOYSA-N -1 0 496.336 4.963 40 0 JJABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2cc(F)cc(F)c2)cc2c1O[C@@](C)(Cc1ccccc1F)C2 ZINC000257291539 570135988 /nfs/dbraw/zinc/13/59/88/570135988.db2.gz 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458.440 4.583 40 0 JJABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br ZINC000409132691 570140865 /nfs/dbraw/zinc/14/08/65/570140865.db2.gz QVPGECCJLDLJBY-LDADJPATSA-N -1 0 476.348 4.582 40 0 JJABRM COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)COc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000257315718 570143216 /nfs/dbraw/zinc/14/32/16/570143216.db2.gz VCMZVBHSDPKZQW-UHFFFAOYSA-N -1 0 469.921 4.663 40 0 JJABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1Cl ZINC000409138506 570143319 /nfs/dbraw/zinc/14/33/19/570143319.db2.gz CVUUJJKBVHUGFX-UHFFFAOYSA-N -1 0 487.386 4.604 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(CC(=O)Nc4cccc(C(=O)[O-])c4)C[C@H]3C[C@@H]21 ZINC000257321727 570144896 /nfs/dbraw/zinc/14/48/96/570144896.db2.gz WCZGGIMXQRJNKA-ARKGGFPYSA-N -1 0 484.980 4.616 40 0 JJABRM C[C@@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257323028 570145437 /nfs/dbraw/zinc/14/54/37/570145437.db2.gz WIMMWKPZHOOYHF-GDLZYMKVSA-N -1 0 493.550 4.990 40 0 JJABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccccc1F)O2 ZINC000257326042 570146195 /nfs/dbraw/zinc/14/61/95/570146195.db2.gz WVNRCFLFPASPID-GDLZYMKVSA-N -1 0 475.560 4.769 40 0 JJABRM CCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O1 ZINC000257333986 570148705 /nfs/dbraw/zinc/14/87/05/570148705.db2.gz YEAKPIXIOAKITL-FBLLAGFSSA-N -1 0 475.969 4.677 40 0 JJABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1C ZINC000409150805 570149025 /nfs/dbraw/zinc/14/90/25/570149025.db2.gz FALIIHHRUGIMQY-PXNMLYILSA-N -1 0 451.331 4.991 40 0 JJABRM CC(C)Oc1ccc(CN(CC(=O)[O-])C(=O)c2ccc(OCc3ccccc3F)cc2)cc1 ZINC000257336440 570149438 /nfs/dbraw/zinc/14/94/38/570149438.db2.gz YOKGCMOWHIRGPN-UHFFFAOYSA-N -1 0 451.494 4.919 40 0 JJABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1C ZINC000409199433 570164665 /nfs/dbraw/zinc/16/46/65/570164665.db2.gz CPXWPQAOKINVKC-MTJSOVHGSA-N -1 0 476.510 4.937 40 0 JJABRM Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)ccc1Br ZINC000328982162 570180546 /nfs/dbraw/zinc/18/05/46/570180546.db2.gz GYFPYNUSOAFCOH-UHFFFAOYSA-N -1 0 497.271 5.353 40 0 JJABRM COc1cccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000409252883 570186162 /nfs/dbraw/zinc/18/61/62/570186162.db2.gz YCRPIRIAIPZSRI-DEDYPNTBSA-N -1 0 478.888 4.723 40 0 JJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2Cl)c1 ZINC000408545362 570192790 /nfs/dbraw/zinc/19/27/90/570192790.db2.gz KWXABCUBSGRXCU-UHFFFAOYSA-N -1 0 498.048 4.716 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)cc1C ZINC000408547653 570193804 /nfs/dbraw/zinc/19/38/04/570193804.db2.gz KSAOZGYSEJOCLE-UHFFFAOYSA-N -1 0 472.950 4.781 40 0 JJABRM COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)cc1 ZINC000408547778 570193922 /nfs/dbraw/zinc/19/39/22/570193922.db2.gz MSBUUJLPJUQUQV-UHFFFAOYSA-N -1 0 458.967 4.696 40 0 JJABRM O=C([O-])c1cc(N(Cc2c(F)cccc2Cl)C(=O)c2ccccc2)ccc1N1CCOCC1 ZINC000408564005 570202500 /nfs/dbraw/zinc/20/25/00/570202500.db2.gz BYZJHSNICHQNHY-UHFFFAOYSA-N -1 0 468.912 4.861 40 0 JJABRM O=C([O-])c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675648 291550778 /nfs/dbraw/zinc/55/07/78/291550778.db2.gz HUWNSNRYCCIPLB-QHCPKHFHSA-N -1 0 451.486 4.611 40 0 biogenic,in-vitro JJABRM COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000001162654 194055724 /nfs/dbraw/zinc/05/57/24/194055724.db2.gz DHKJFTSCXDCEFE-CIAFOILYSA-N -1 0 492.915 4.719 40 0 JJABRM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cn2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003114895 194227579 /nfs/dbraw/zinc/22/75/79/194227579.db2.gz SLWPSWSOIWWVSF-UHFFFAOYSA-N -1 0 471.387 4.639 40 0 JJABRM COc1cc([C@@H]2c3cc4c(cc3O[C@H](Nc3ccc(C(=O)[O-])cc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000005742320 194407239 /nfs/dbraw/zinc/40/72/39/194407239.db2.gz JHSXJMVGOLVTFP-DKIGARLYSA-N -1 0 493.512 4.738 40 0 JJABRM CCn1c(S/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634727 195481564 /nfs/dbraw/zinc/48/15/64/195481564.db2.gz WYLBSOQJZSOWFH-ODLFYWEKSA-N -1 0 475.954 4.862 40 0 JJABRM CCCCc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])c2C(=O)OCC)cc1 ZINC000033675480 521265154 /nfs/dbraw/zinc/26/51/54/521265154.db2.gz CXNJPTWSJVTPCZ-ZFMNYDKASA-N -1 0 471.575 4.751 40 0 JJABRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Br)cc1C(=O)[O-] ZINC000016194618 521836860 /nfs/dbraw/zinc/83/68/60/521836860.db2.gz CHDDQVHNTRECPB-UHFFFAOYSA-N -1 0 478.151 4.590 40 0 JJABRM CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000022510781 522889980 /nfs/dbraw/zinc/88/99/80/522889980.db2.gz VMQZYIMJGCJSOD-QFIPXVFZSA-N -1 0 476.558 4.535 40 0 JJABRM CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020458589 522890327 /nfs/dbraw/zinc/89/03/27/522890327.db2.gz NHSLYAJAUKETJJ-QHCPKHFHSA-N -1 0 461.543 4.832 40 0 JJABRM CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020487174 523047827 /nfs/dbraw/zinc/04/78/27/523047827.db2.gz OXKLZKLSMUBCOV-HSZRJFAPSA-N -1 0 484.574 4.609 40 0 JJABRM CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020452314 523051318 /nfs/dbraw/zinc/05/13/18/523051318.db2.gz NQBQZQVMPNXLON-HSZRJFAPSA-N -1 0 498.601 4.918 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000014665211 524591655 /nfs/dbraw/zinc/59/16/55/524591655.db2.gz POOLKUCQJLIKSI-GOSISDBHSA-N -1 0 482.606 4.598 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)n1 ZINC000020460349 524592562 /nfs/dbraw/zinc/59/25/62/524592562.db2.gz PXUOEXPUJPQWEW-UHFFFAOYSA-N -1 0 477.011 4.669 40 0 JJABRM Cc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1C ZINC000016311941 526143505 /nfs/dbraw/zinc/14/35/05/526143505.db2.gz RRBLHSGIANESBF-UHFFFAOYSA-N -1 0 486.185 4.653 40 0 JJABRM 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ZINC000002560719 554235965 /nfs/dbraw/zinc/23/59/65/554235965.db2.gz IWZGYHFOLFRYPK-XMMPIXPASA-N -1 0 463.555 4.920 40 0 JJABRM COc1cc([C@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O ZINC000002750998 554326140 /nfs/dbraw/zinc/32/61/40/554326140.db2.gz SSSOQEUVHUJZEC-DEOSSOPVSA-N -1 0 455.470 4.547 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 ZINC000008810871 554691534 /nfs/dbraw/zinc/69/15/34/554691534.db2.gz GJBYOMUMSKOWES-UHFFFAOYSA-N -1 0 452.866 4.680 40 0 JJABRM CCOC(=O)c1c(-c2cccc3ccccc32)csc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000013139477 555336572 /nfs/dbraw/zinc/33/65/72/555336572.db2.gz JDAGGLNVGHBHEU-YHELAOLJSA-N -1 0 465.527 4.562 40 0 JJABRM O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000009636765 555344319 /nfs/dbraw/zinc/34/43/19/555344319.db2.gz SDOVZPGNGSHGKS-WHSBFGAESA-N -1 0 499.548 4.576 40 0 JJABRM 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4.667 40 0 JJABRM CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000010112412 555625709 /nfs/dbraw/zinc/62/57/09/555625709.db2.gz YAHBWSKKBTXLLC-UHFFFAOYSA-N -1 0 458.967 4.778 40 0 JJABRM O=c1c2c([n-]n1-c1nc3ccccc3s1)[nH]c(COc1ccc(Cl)cc1Cl)cc2=O ZINC000010152701 555637355 /nfs/dbraw/zinc/63/73/55/555637355.db2.gz KUPYFPWPWSZTLZ-UHFFFAOYSA-N -1 0 459.314 4.503 40 0 JJABRM CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000020106600 555640265 /nfs/dbraw/zinc/64/02/65/555640265.db2.gz WCWTUOMJTKNSPF-HXUWFJFHSA-N -1 0 467.572 4.893 40 0 JJABRM COc1c(Br)cc(Br)cc1C(=O)Nc1cc(C(=O)[O-])ccc1Cl ZINC000020141269 555663265 /nfs/dbraw/zinc/66/32/65/555663265.db2.gz GGYHIKMSTATCSZ-UHFFFAOYSA-N -1 0 463.509 4.824 40 0 JJABRM O=C([O-])COc1ccc(NC(=O)c2ccc(Br)cc2)cc1-c1nc2ccccc2o1 ZINC000020157976 555676566 /nfs/dbraw/zinc/67/65/66/555676566.db2.gz YXFNZHBBBHBUEL-UHFFFAOYSA-N -1 0 467.275 4.973 40 0 JJABRM CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014153717 555710134 /nfs/dbraw/zinc/71/01/34/555710134.db2.gz OBKBLNIHPWIIII-UHFFFAOYSA-N -1 0 471.966 4.531 40 0 JJABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014153787 555710253 /nfs/dbraw/zinc/71/02/53/555710253.db2.gz ASKZTILQTOZVJP-UHFFFAOYSA-N -1 0 471.966 4.533 40 0 JJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 ZINC000014154757 555712264 /nfs/dbraw/zinc/71/22/64/555712264.db2.gz WYBBWLSHTQOCFU-UHFFFAOYSA-N -1 0 484.021 4.720 40 0 JJABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000014155846 555714592 /nfs/dbraw/zinc/71/45/92/555714592.db2.gz JHSNRJQJFDDOCZ-UHFFFAOYSA-N -1 0 485.993 4.841 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCSCc2ccccc2C)cc1 ZINC000014155898 555714723 /nfs/dbraw/zinc/71/47/23/555714723.db2.gz IDXYJASCAFPRQF-UHFFFAOYSA-N -1 0 454.617 4.767 40 0 JJABRM O=C([O-])c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000020239849 555734624 /nfs/dbraw/zinc/73/46/24/555734624.db2.gz WSHXGGQNVBFPEN-UHFFFAOYSA-N -1 0 479.341 4.526 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000014269141 555757986 /nfs/dbraw/zinc/75/79/86/555757986.db2.gz LYGXBOHVCCCRSR-UHFFFAOYSA-N -1 0 466.419 4.698 40 0 JJABRM COc1c(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2C)cc2ccccc2c1Br ZINC000014270037 555760917 /nfs/dbraw/zinc/76/09/17/555760917.db2.gz LHWHFTNSNWHZEX-UHFFFAOYSA-N -1 0 473.348 4.744 40 0 JJABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(Cl)cc1Cl ZINC000014276407 555783647 /nfs/dbraw/zinc/78/36/47/555783647.db2.gz QQVPUKRSCVSMJE-CSKARUKUSA-N -1 0 478.430 4.844 40 0 JJABRM CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000014396316 555802224 /nfs/dbraw/zinc/80/22/24/555802224.db2.gz PWWIJVRGSMDJBN-QHCPKHFHSA-N -1 0 484.574 4.609 40 0 JJABRM CCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3ccccc3C(F)(F)F)c(C)n2)nc1C ZINC000020799689 555848058 /nfs/dbraw/zinc/84/80/58/555848058.db2.gz QLBDHJRPVUDLFF-UHFFFAOYSA-N -1 0 465.457 4.741 40 0 JJABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000022523095 555930999 /nfs/dbraw/zinc/93/09/99/555930999.db2.gz LOPVQVLYKMRUSW-UHFFFAOYSA-N -1 0 480.977 4.565 40 0 JJABRM O=C([O-])c1cc(I)ccc1N[C@H]1C(=O)O[C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000012376115 555963028 /nfs/dbraw/zinc/96/30/28/555963028.db2.gz FJHCODMFLLSCDN-NJYVYQBISA-N -1 0 499.304 4.852 40 0 JJABRM O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000026114271 556245058 /nfs/dbraw/zinc/24/50/58/556245058.db2.gz VCYIUVZUGUAYNE-UHFFFAOYSA-N -1 0 483.615 4.817 40 0 JJABRM Cc1nn(-c2ccccc2)c(Cl)c1C(=O)[N-]n1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000013084189 556281781 /nfs/dbraw/zinc/28/17/81/556281781.db2.gz BDBPDVTYXSNETP-UHFFFAOYSA-N -1 0 461.953 4.976 40 0 JJABRM CCOc1cc(OCC)c2c(c1)oc(-c1ccc(OCC)c(OCC)c1)c(OCC(=O)[O-])c2=O ZINC000028218749 556325279 /nfs/dbraw/zinc/32/52/79/556325279.db2.gz AEKFIWXMHYCJLT-UHFFFAOYSA-N -1 0 472.490 4.518 40 0 biogenic,in-vitro JJABRM O=C([O-])[C@@H](Cc1cncn1COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000028631262 556338249 /nfs/dbraw/zinc/33/82/49/556338249.db2.gz CJBFCDKGOPEUOF-HHHXNRCGSA-N -1 0 497.551 4.592 40 0 JJABRM CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)[O-])cc2)c(OC)c1 ZINC000030691369 556370254 /nfs/dbraw/zinc/37/02/54/556370254.db2.gz YLFZHHDVRSYTKT-NRFANRHFSA-N -1 0 499.510 4.611 40 0 investigational JJABRM CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000030848511 556376464 /nfs/dbraw/zinc/37/64/64/556376464.db2.gz WJFUHPPLBBESAP-JOCHJYFZSA-N -1 0 472.538 4.740 40 0 JJABRM CC1=C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2cc[nH]cc-2n1 ZINC000072320919 560077096 /nfs/dbraw/zinc/07/70/96/560077096.db2.gz QRCDOYVPNIBFPM-ACRUOGEOSA-N -1 0 466.626 4.896 40 0 biogenic,in-vitro JJABRM COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(Cl)cc(C(=O)[O-])cc1Cl ZINC000059843161 569607762 /nfs/dbraw/zinc/60/77/62/569607762.db2.gz NUULNFHMWBCWTK-UHFFFAOYSA-N -1 0 478.151 4.590 40 0 JJABRM COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000062715143 569614271 /nfs/dbraw/zinc/61/42/71/569614271.db2.gz NGXBFLXFWMKLGV-KFERDVSVSA-N -1 0 465.933 4.753 40 0 JJABRM COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])ccc1OCc1c(F)cccc1Cl ZINC000062715688 569614382 /nfs/dbraw/zinc/61/43/82/569614382.db2.gz QNDXGMVLOURSJH-SDNYCIMKSA-N -1 0 483.923 4.892 40 0 JJABRM COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])ccc1OCc1c(F)cccc1Cl ZINC000062715690 569614411 /nfs/dbraw/zinc/61/44/11/569614411.db2.gz QNDXGMVLOURSJH-UFSNDUKISA-N -1 0 483.923 4.892 40 0 JJABRM COc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000062715532 569614423 /nfs/dbraw/zinc/61/44/23/569614423.db2.gz BFUCTRNOEWSRHR-LCCNJJIFSA-N -1 0 476.367 4.584 40 0 JJABRM COc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000062715932 569614570 /nfs/dbraw/zinc/61/45/70/569614570.db2.gz PQDYGGQAZUWLPA-NDDJGDGRSA-N -1 0 496.785 4.929 40 0 JJABRM O=C([O-])c1cccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)o2)c1 ZINC000033392909 569625660 /nfs/dbraw/zinc/62/56/60/569625660.db2.gz XQVXMBMPZVMUGN-VXLYETTFSA-N -1 0 484.436 4.598 40 0 JJABRM COc1cc(C)c(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC ZINC000033422720 569626078 /nfs/dbraw/zinc/62/60/78/569626078.db2.gz GHRTXBIPPDBACV-OQLLNIDSSA-N -1 0 459.296 4.590 40 0 JJABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000033529312 569627444 /nfs/dbraw/zinc/62/74/44/569627444.db2.gz CJWPKKIAAUAVEQ-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM CCOc1cc(C(=O)[O-])cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000033663890 569630226 /nfs/dbraw/zinc/63/02/26/569630226.db2.gz CEEOIPPFWPNZEH-UHFFFAOYSA-N -1 0 463.111 4.870 40 0 JJABRM COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c(OC)c1 ZINC000033788510 569635132 /nfs/dbraw/zinc/63/51/32/569635132.db2.gz SKXAJIXGPBJDGM-UHFFFAOYSA-N -1 0 460.939 4.719 40 0 JJABRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4ccc(F)cc4)c3)C2=O)cc1C ZINC000034689742 569645727 /nfs/dbraw/zinc/64/57/27/569645727.db2.gz WBICPFPIEBSCAE-UCQKPKSFSA-N -1 0 487.487 4.967 40 0 JJABRM Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)c2)cc1C ZINC000034828907 569663018 /nfs/dbraw/zinc/66/30/18/569663018.db2.gz GHCIFRMMDGSPJH-KGENOOAVSA-N -1 0 487.487 4.967 40 0 JJABRM CCOc1cc([C@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O ZINC000035147353 569676022 /nfs/dbraw/zinc/67/60/22/569676022.db2.gz ICVCFBNNRGSZFA-VWLOTQADSA-N -1 0 469.497 4.937 40 0 JJABRM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000035151678 569676196 /nfs/dbraw/zinc/67/61/96/569676196.db2.gz NMFTYGCUTNJRGS-MDWZMJQESA-N -1 0 462.314 4.576 40 0 JJABRM O=C([O-])[C@H]1CC(=O)N(c2ccc3nc(-c4cccc5c(Br)cccc45)oc3c2)C1 ZINC000070461311 569695221 /nfs/dbraw/zinc/69/52/21/569695221.db2.gz JMKQVDPUOSXSTP-LBPRGKRZSA-N -1 0 451.276 4.848 40 0 JJABRM 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COc1cccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409232366 570178315 /nfs/dbraw/zinc/17/83/15/570178315.db2.gz OGTGIQBQRHLJSO-PKSBALPTSA-N -1 0 465.886 4.576 40 0 JJABRM Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)ccc1Cl ZINC000328987652 570180667 /nfs/dbraw/zinc/18/06/67/570180667.db2.gz ICSHTIYUMTVNBO-UHFFFAOYSA-N -1 0 452.820 5.244 40 0 JJABRM COc1cccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409244870 570183737 /nfs/dbraw/zinc/18/37/37/570183737.db2.gz JXLPFSNOEJOPOZ-HJPCULJESA-N -1 0 492.347 4.546 40 0 JJABRM O=c1[nH]c(-c2cc(Br)c([O-])c(Br)c2O)nc2sc3c(c21)CCCC3 ZINC000409257291 570187022 /nfs/dbraw/zinc/18/70/22/570187022.db2.gz RYKFSUGBYFVMMQ-UHFFFAOYSA-N -1 0 472.158 4.879 40 0 JJABRM O=C([O-])c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)c3ccccc32)o1 ZINC000408542880 570192000 /nfs/dbraw/zinc/19/20/00/570192000.db2.gz OJPAOOVOVOXDLL-JAIQZWGSSA-N -1 0 475.888 4.727 40 0 JJABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2OC)cc1NC(=O)c1ccccc1F ZINC000408558922 570199317 /nfs/dbraw/zinc/19/93/17/570199317.db2.gz KNSSHLVFZHCGJQ-UHFFFAOYSA-N -1 0 478.929 4.940 40 0 JJABRM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000408561769 570201303 /nfs/dbraw/zinc/20/13/03/570201303.db2.gz LAXAWCYIIIAYLY-UHFFFAOYSA-N -1 0 480.735 4.841 40 0 JJABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(Cl)c2)C1=O ZINC000408592567 570209488 /nfs/dbraw/zinc/20/94/88/570209488.db2.gz MPFRUZSBRNFUPN-VXLYETTFSA-N -1 0 471.296 4.703 40 0 JJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3cc(Cl)ccc3Cl)cc2)n1 ZINC000001565797 194128120 /nfs/dbraw/zinc/12/81/20/194128120.db2.gz XWDCZULIEWUEML-UHFFFAOYSA-N -1 0 466.350 4.845 40 0 JJABRM CN(C)c1ccc(-c2cc(C(=O)[O-])c3cc(I)ccc3n2)c(Cl)c1 ZINC000001723504 194132270 /nfs/dbraw/zinc/13/22/70/194132270.db2.gz SKKKUJCDULTSFV-UHFFFAOYSA-N -1 0 452.679 4.924 40 0 JJABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 ZINC000004199833 194384270 /nfs/dbraw/zinc/38/42/70/194384270.db2.gz AUTDOOQJXFNLPJ-OHQAAIJDSA-N -1 0 454.592 4.805 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c(OC)c1 ZINC000008810409 194480836 /nfs/dbraw/zinc/48/08/36/194480836.db2.gz WPJLECXIWIRJLQ-UHFFFAOYSA-N -1 0 464.902 4.549 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc(Cl)ccc1Cl ZINC000009142213 194564842 /nfs/dbraw/zinc/56/48/42/194564842.db2.gz IBYXADDDPOESFL-UHFFFAOYSA-N -1 0 466.419 4.698 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 ZINC000020765747 195221040 /nfs/dbraw/zinc/22/10/40/195221040.db2.gz QULJYCGTTAFYNS-UHFFFAOYSA-N -1 0 456.951 4.742 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)o1 ZINC000409230561 195504456 /nfs/dbraw/zinc/50/44/56/195504456.db2.gz FLOHGPITUDVLIB-RGVLZGJSSA-N -1 0 480.473 4.767 40 0 JJABRM CCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])c2C(=O)OCC)cc1 ZINC000033675479 521264008 /nfs/dbraw/zinc/26/40/08/521264008.db2.gz CXNJPTWSJVTPCZ-JYRKZWEQSA-N -1 0 471.575 4.751 40 0 JJABRM COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC000020141289 521777380 /nfs/dbraw/zinc/77/73/80/521777380.db2.gz NDQKJDIANFGZGC-UHFFFAOYSA-N -1 0 463.509 4.824 40 0 JJABRM COC(=O)c1ccc(Nc2nc3cc(OC)ccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016227803 522136959 /nfs/dbraw/zinc/13/69/59/522136959.db2.gz CLRZGIYMVYNLCO-UHFFFAOYSA-N -1 0 498.948 4.623 40 0 JJABRM CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000020111661 522871970 /nfs/dbraw/zinc/87/19/70/522871970.db2.gz DIFJUFUPOMTWGH-DEOSSOPVSA-N -1 0 498.601 4.918 40 0 JJABRM CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000020487203 523055295 /nfs/dbraw/zinc/05/52/95/523055295.db2.gz IJJQXLMRFBZFEY-HSZRJFAPSA-N -1 0 490.585 4.844 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 ZINC000020481846 523844180 /nfs/dbraw/zinc/84/41/80/523844180.db2.gz ZKHSUGAQCDXPEZ-SFHVURJKSA-N -1 0 454.548 4.519 40 0 JJABRM COc1cccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c[nH]c21 ZINC000044909930 524198169 /nfs/dbraw/zinc/19/81/69/524198169.db2.gz TUSMUXWBZDSCAF-QHCPKHFHSA-N -1 0 456.498 4.711 40 0 JJABRM COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000016227083 524691791 /nfs/dbraw/zinc/69/17/91/524691791.db2.gz BAYIXVULHOVQBQ-UHFFFAOYSA-N -1 0 487.386 4.604 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)c(OC)c1 ZINC000020489072 524693562 /nfs/dbraw/zinc/69/35/62/524693562.db2.gz XDLBDQWYMRYCKV-SFHVURJKSA-N -1 0 484.574 4.527 40 0 JJABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)nc(C)n1 ZINC000016283514 525287141 /nfs/dbraw/zinc/28/71/41/525287141.db2.gz RSDNFFXHGLGDRX-UHFFFAOYSA-N -1 0 466.350 4.845 40 0 JJABRM Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC000020144485 526154436 /nfs/dbraw/zinc/15/44/36/526154436.db2.gz RCWMYAZMPDZSNF-UHFFFAOYSA-N -1 0 477.536 4.889 40 0 JJABRM O=C([O-])c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000035488938 526359072 /nfs/dbraw/zinc/35/90/72/526359072.db2.gz XRUMUOQSQGYNJF-XDHOZWIPSA-N -1 0 481.917 4.504 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1cccc(OCc2ccccc2)c1 ZINC000022530500 527256087 /nfs/dbraw/zinc/25/60/87/527256087.db2.gz HKYGCLCVSJRGGP-UHFFFAOYSA-N -1 0 459.527 4.714 40 0 JJABRM COc1ccc(-n2c(-c3ccc(Cl)cc3)nnc2S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000000906507 553838430 /nfs/dbraw/zinc/83/84/30/553838430.db2.gz NBEFEWTZGVKAJR-UHFFFAOYSA-N -1 0 454.939 4.706 40 0 JJABRM Cc1ccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2[N-]C(=O)c2ccc(Br)o2)o1 ZINC000002747328 554324975 /nfs/dbraw/zinc/32/49/75/554324975.db2.gz IOWWEZAOBIQLMD-MRXNPFEDSA-N -1 0 495.127 4.618 40 0 JJABRM Cc1cc(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccc(C(F)(F)F)cc2n1 ZINC000008870912 554765879 /nfs/dbraw/zinc/76/58/79/554765879.db2.gz CPMQAVDVRGDPNX-UHFFFAOYSA-N -1 0 459.453 4.896 40 0 JJABRM COc1ccccc1/C=C1\N=C(c2ccccc2)N(c2nc3ccc(C(=O)[O-])cc3s2)C1=O ZINC000008893000 554781632 /nfs/dbraw/zinc/78/16/32/554781632.db2.gz VBLAYJGYQGGYLP-UYRXBGFRSA-N -1 0 455.495 4.838 40 0 JJABRM COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]2C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000009058990 554877647 /nfs/dbraw/zinc/87/76/47/554877647.db2.gz ITWFEWMRSGKKQG-DXIQSLLYSA-N -1 0 481.595 4.514 40 0 JJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009142278 554935254 /nfs/dbraw/zinc/93/52/54/554935254.db2.gz RYNOCWBTKNTPFV-UHFFFAOYSA-N -1 0 453.637 4.689 40 0 JJABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000009233411 555006438 /nfs/dbraw/zinc/00/64/38/555006438.db2.gz MNZXBZJHGXBOQA-QGMBQPNBSA-N -1 0 465.886 4.578 40 0 JJABRM CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000013646569 555550789 /nfs/dbraw/zinc/55/07/89/555550789.db2.gz BGLIHWFLWTULNY-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000013648346 555552639 /nfs/dbraw/zinc/55/26/39/555552639.db2.gz MKAJPUYQJNMONO-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000013668293 555557195 /nfs/dbraw/zinc/55/71/95/555557195.db2.gz HOLLDOVTLQYVJF-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1OC ZINC000013678563 555569928 /nfs/dbraw/zinc/56/99/28/555569928.db2.gz XJMWUHMQNMHFNP-UHFFFAOYSA-N -1 0 460.939 4.691 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009972700 555572708 /nfs/dbraw/zinc/57/27/08/555572708.db2.gz MRFAQPXTVJGBPF-HZHRSRAPSA-N -1 0 486.593 4.976 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009972838 555572962 /nfs/dbraw/zinc/57/29/62/555572962.db2.gz KZDILWOCNULZEK-BGARDKSCSA-N -1 0 472.994 4.920 40 0 JJABRM COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c1 ZINC000010112229 555624945 /nfs/dbraw/zinc/62/49/45/555624945.db2.gz WUDXGHMRWVPTDR-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000010130367 555634897 /nfs/dbraw/zinc/63/48/97/555634897.db2.gz PXAMPHLAMSTHHT-KGENOOAVSA-N -1 0 490.556 4.807 40 0 JJABRM CCc1ccccc1N1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C(=O)[N-]C1=S ZINC000010131016 555635092 /nfs/dbraw/zinc/63/50/92/555635092.db2.gz JPCROKAGTYRNNN-SWEABUAFSA-N -1 0 472.994 4.920 40 0 JJABRM CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000020104519 555636805 /nfs/dbraw/zinc/63/68/05/555636805.db2.gz WYUGYTOJLJRGRN-QFIPXVFZSA-N -1 0 468.575 4.909 40 0 JJABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020110915 555647251 /nfs/dbraw/zinc/64/72/51/555647251.db2.gz KNTIAYVOHUVNDB-XMMPIXPASA-N -1 0 461.543 4.832 40 0 JJABRM 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ZINC000012376114 555963050 /nfs/dbraw/zinc/96/30/50/555963050.db2.gz FJHCODMFLLSCDN-HBMCJLEFSA-N -1 0 499.304 4.852 40 0 JJABRM COc1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c(OC)cc1Cl ZINC000026119304 556248216 /nfs/dbraw/zinc/24/82/16/556248216.db2.gz XLQCCTMGYQQMFY-UHFFFAOYSA-N -1 0 499.054 4.752 40 0 JJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 ZINC000026120001 556248868 /nfs/dbraw/zinc/24/88/68/556248868.db2.gz XJPZWBRPYVVPQW-UHFFFAOYSA-N -1 0 469.028 4.888 40 0 JJABRM CCOC(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030861840 556381882 /nfs/dbraw/zinc/38/18/82/556381882.db2.gz SWWJIBBIWMQLHL-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)c1 ZINC000030867644 556383791 /nfs/dbraw/zinc/38/37/91/556383791.db2.gz FUTICMQCABSJFU-UHFFFAOYSA-N -1 0 492.553 4.919 40 0 JJABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)cc1 ZINC000032116529 556423920 /nfs/dbraw/zinc/42/39/20/556423920.db2.gz 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555762231 /nfs/dbraw/zinc/76/22/31/555762231.db2.gz YEIWPAKKJZDLLJ-UHFFFAOYSA-N -1 0 450.141 4.597 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1 ZINC000014398991 555804530 /nfs/dbraw/zinc/80/45/30/555804530.db2.gz GHDIRAUGJREFMJ-UHFFFAOYSA-N -1 0 454.548 4.602 40 0 JJABRM O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000015225543 555886662 /nfs/dbraw/zinc/88/66/62/555886662.db2.gz GQIGDJUCCVIPEL-LPYMAVHISA-N -1 0 462.889 4.710 40 0 JJABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 ZINC000026120544 556249122 /nfs/dbraw/zinc/24/91/22/556249122.db2.gz MEGCDTYQBPJBBP-UHFFFAOYSA-N -1 0 450.651 4.947 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)c1 ZINC000030753620 556372196 /nfs/dbraw/zinc/37/21/96/556372196.db2.gz FXCQUNFUYVUNFQ-GOSISDBHSA-N -1 0 484.574 4.527 40 0 JJABRM O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116514 556423834 /nfs/dbraw/zinc/42/38/34/556423834.db2.gz 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JJABRM O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000095532149 569725450 /nfs/dbraw/zinc/72/54/50/569725450.db2.gz VSASODGPPWOFLH-FQEVSTJZSA-N -1 0 489.915 4.984 40 0 JJABRM COc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3cc4ccc(C)cc4nc3Cl)C2)c1 ZINC000095532179 569725506 /nfs/dbraw/zinc/72/55/06/569725506.db2.gz SKYJJLYAYSYTFZ-NRFANRHFSA-N -1 0 451.910 4.748 40 0 JJABRM CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000038752878 569806416 /nfs/dbraw/zinc/80/64/16/569806416.db2.gz ALCWNECGVHJWHH-QHCPKHFHSA-N -1 0 498.601 4.918 40 0 JJABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)c1OCC(=O)[O-] ZINC000106725705 569855156 /nfs/dbraw/zinc/85/51/56/569855156.db2.gz FATLLCIDGREJMI-YVLHZVERSA-N -1 0 492.347 4.548 40 0 JJABRM COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000107604697 569856695 /nfs/dbraw/zinc/85/66/95/569856695.db2.gz JXLASSVCOGATIY-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM 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CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)cc1 ZINC000010314987 555681275 /nfs/dbraw/zinc/68/12/75/555681275.db2.gz UHMKKCABDRLHAM-UHFFFAOYSA-N -1 0 468.575 4.638 40 0 JJABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014153522 555709718 /nfs/dbraw/zinc/70/97/18/555709718.db2.gz NBIFRIRTBCLENK-UHFFFAOYSA-N -1 0 485.993 4.923 40 0 JJABRM COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000014153484 555709754 /nfs/dbraw/zinc/70/97/54/555709754.db2.gz NYYRCRQINRYUPS-UHFFFAOYSA-N -1 0 472.950 4.797 40 0 JJABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000014153721 555709896 /nfs/dbraw/zinc/70/98/96/555709896.db2.gz FCFXYABBTMBXLD-UHFFFAOYSA-N -1 0 465.575 4.578 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)c1 ZINC000014153964 555710617 /nfs/dbraw/zinc/71/06/17/555710617.db2.gz MCNYKGPLRKVRBK-UHFFFAOYSA-N -1 0 464.996 4.705 40 0 JJABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1cccs1 ZINC000014224997 555734741 /nfs/dbraw/zinc/73/47/41/555734741.db2.gz VRLYSQJGEAHRHT-UHFFFAOYSA-N -1 0 463.389 4.657 40 0 JJABRM CCSc1nnc(C)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000014275010 555778913 /nfs/dbraw/zinc/77/89/13/555778913.db2.gz DKEVDSDEEWQDTA-FNORWQNLSA-N -1 0 482.418 4.923 40 0 JJABRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1N1CCCC1 ZINC000014361185 555799351 /nfs/dbraw/zinc/79/93/51/555799351.db2.gz PFGXHNVHFHWGEA-ZCNNSNEGSA-N -1 0 483.634 4.861 40 0 JJABRM O=C([O-])c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1 ZINC000015049885 555866479 /nfs/dbraw/zinc/86/64/79/555866479.db2.gz GPSSUONIRQTPLX-STZFKDTASA-N -1 0 474.494 4.852 40 0 JJABRM O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1F ZINC000015224262 555886053 /nfs/dbraw/zinc/88/60/53/555886053.db2.gz SCMIHPGLWJJGAQ-XDHOZWIPSA-N -1 0 495.850 4.633 40 0 JJABRM Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 ZINC000013136159 556366993 /nfs/dbraw/zinc/36/69/93/556366993.db2.gz QUUZKMCHPWALIS-MVJTYMMSSA-N -1 0 477.966 4.759 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)c1 ZINC000030753486 556372324 /nfs/dbraw/zinc/37/23/24/556372324.db2.gz UAJRIPPGLFZXEV-UHFFFAOYSA-N -1 0 490.578 4.516 40 0 JJABRM Cc1c2c(cc(=O)n1CCSc1ccc(Cl)cc1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000030822907 556375124 /nfs/dbraw/zinc/37/51/24/556375124.db2.gz ZWNIAVCFQSKGOU-UHFFFAOYSA-N -1 0 468.991 4.844 40 0 JJABRM CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030850417 556377180 /nfs/dbraw/zinc/37/71/80/556377180.db2.gz HGGNLZFIPPZDEW-QFIPXVFZSA-N -1 0 461.543 4.832 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2Cl)cc1 ZINC000030853033 556378561 /nfs/dbraw/zinc/37/85/61/556378561.db2.gz VUMCOGASHGWMEI-UHFFFAOYSA-N -1 0 483.977 4.828 40 0 JJABRM CCOC(=O)c1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000030869023 556384428 /nfs/dbraw/zinc/38/44/28/556384428.db2.gz VHCKOBDDECHINV-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM COc1cc(/C=C2/NC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000032106962 556418239 /nfs/dbraw/zinc/41/82/39/556418239.db2.gz AMSKWXPNMWMQGZ-CIAFOILYSA-N -1 0 492.915 4.719 40 0 JJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(I)cc1 ZINC000032116416 556423312 /nfs/dbraw/zinc/42/33/12/556423312.db2.gz NPXDHTFGIQLVCU-UHFFFAOYSA-N -1 0 496.924 4.774 40 0 JJABRM COc1cc(/C=C/C(=O)Nc2nc(CC(=O)[O-])cs2)ccc1OCc1ccc(Cl)cc1 ZINC000062715151 569614269 /nfs/dbraw/zinc/61/42/69/569614269.db2.gz JGOHLKORLQUTHW-WEVVVXLNSA-N -1 0 458.923 4.663 40 0 JJABRM CC(C)[C@@H](NC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)[O-] ZINC000062715865 569614402 /nfs/dbraw/zinc/61/44/02/569614402.db2.gz SNOYOBAZKWSGPR-JRMCHAMMSA-N -1 0 466.759 4.920 40 0 JJABRM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC ZINC000033409228 569626026 /nfs/dbraw/zinc/62/60/26/569626026.db2.gz ZGATYJSDZSMOPS-GDNBJRDFSA-N -1 0 475.364 4.918 40 0 JJABRM N#CCn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000033729946 569632367 /nfs/dbraw/zinc/63/23/67/569632367.db2.gz JFCQKMRTGVEOQA-LICLKQGHSA-N -1 0 465.332 4.599 40 0 JJABRM O=C([O-])CC/C=C\CC[C@@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 ZINC000033989963 569639481 /nfs/dbraw/zinc/63/94/81/569639481.db2.gz IOFUFYLETVNNRF-FKQKSGFWSA-N -1 0 477.601 4.730 40 0 in-vitro JJABRM COc1c(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2C)cc2ccccc2c1Br ZINC000085342955 569709824 /nfs/dbraw/zinc/70/98/24/569709824.db2.gz MGWUOVAIIIUNCB-UHFFFAOYSA-N -1 0 473.348 4.744 40 0 JJABRM COc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)c1 ZINC000095532180 569725444 /nfs/dbraw/zinc/72/54/44/569725444.db2.gz SKYJJLYAYSYTFZ-OAQYLSRUSA-N -1 0 451.910 4.748 40 0 JJABRM CCOc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(OC)c4)=NN3C(=O)CCC(=O)[O-])cc2c1 ZINC000095532185 569725478 /nfs/dbraw/zinc/72/54/78/569725478.db2.gz XDEUQTGGDMNUKA-QFIPXVFZSA-N -1 0 481.936 4.838 40 0 JJABRM Cc1c(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000100764366 569769291 /nfs/dbraw/zinc/76/92/91/569769291.db2.gz IDPOBLGKQBGXKZ-ILWGZMRPSA-N -1 0 491.584 4.775 40 0 JJABRM CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000038753287 569806537 /nfs/dbraw/zinc/80/65/37/569806537.db2.gz ZKVKKDBVTSFMSW-QHCPKHFHSA-N -1 0 476.558 4.535 40 0 JJABRM CCc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1 ZINC000040397485 569825842 /nfs/dbraw/zinc/82/58/42/569825842.db2.gz VQGOYCRMGJNMTD-JOCHJYFZSA-N -1 0 472.932 4.795 40 0 JJABRM CCc1cc2c(cc1O[C@H](C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1)oc(=O)cc2-c1ccccc1 ZINC000103468256 569835299 /nfs/dbraw/zinc/83/52/99/569835299.db2.gz BLKPFCUMGVQKSL-OPYAIIAOSA-N -1 0 477.557 4.797 40 0 JJABRM COc1ccc(C(=O)C[C@@H](c2ccc(OC)c(OC)c2)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000104168457 569842329 /nfs/dbraw/zinc/84/23/29/569842329.db2.gz WYNPOGCJWWRIPU-IBGZPJMESA-N -1 0 490.508 4.938 40 0 JJABRM O=C1S/C(=C\c2cc(Br)c([O-])c(Br)c2O)C(=O)N1Cc1ccccc1 ZINC000106680403 569854505 /nfs/dbraw/zinc/85/45/05/569854505.db2.gz JKROUXLNYAYHDR-GHXNOFRVSA-N -1 0 485.153 4.859 40 0 JJABRM Cc1c2oc3c(c2cc2c(C)c(CC(=O)NC[C@H]4CC[C@@H](C(=O)[O-])CC4)c(=O)oc12)CCCC3 ZINC000217447725 569879990 /nfs/dbraw/zinc/87/99/90/569879990.db2.gz AXNYNLOTTCIXQJ-QAQDUYKDSA-N -1 0 465.546 4.585 40 0 JJABRM O=C([O-])C[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2 ZINC000217553698 569880352 /nfs/dbraw/zinc/88/03/52/569880352.db2.gz UHMDGWOQVRQQBZ-XGVYQTONSA-N -1 0 462.377 4.932 40 0 JJABRM O=C([O-])c1cc(Br)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Br)c1 ZINC000217737213 569881256 /nfs/dbraw/zinc/88/12/56/569881256.db2.gz SLLYNDZHNBZAMX-UHFFFAOYSA-N -1 0 497.061 4.946 40 0 JJABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)s2)c1 ZINC000222576991 569886147 /nfs/dbraw/zinc/88/61/47/569886147.db2.gz RQGUNSMDTMAWRF-UHFFFAOYSA-N -1 0 466.544 4.692 40 0 JJABRM C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cc(Cl)c([O-])c(I)c2)S1 ZINC000222604144 569886844 /nfs/dbraw/zinc/88/68/44/569886844.db2.gz JCYGSLIZJJWIDS-AMFBXLIHSA-N -1 0 471.751 4.635 40 0 JJABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H]3CC4(CCCCC4)Oc4ccccc43)s2)c1 ZINC000223182513 569902444 /nfs/dbraw/zinc/90/24/44/569902444.db2.gz PVRSEHMXIGDIQF-LJQANCHMSA-N -1 0 498.630 4.604 40 0 JJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)o1 ZINC000223477788 569912620 /nfs/dbraw/zinc/91/26/20/569912620.db2.gz ZTROSPNNOLUEGE-ZEQRLZLVSA-N -1 0 470.554 4.916 40 0 JJABRM COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000223739863 569921729 /nfs/dbraw/zinc/92/17/29/569921729.db2.gz VWOBDUWFWCUSLU-VXKWHMMOSA-N -1 0 499.976 4.619 40 0 JJABRM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000223772645 569922838 /nfs/dbraw/zinc/92/28/38/569922838.db2.gz HEBFDXMAWOFNGQ-DNQXCXABSA-N -1 0 470.554 4.756 40 0 JJABRM 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COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810706 554691215 /nfs/dbraw/zinc/69/12/15/554691215.db2.gz ABNCEWVJSKUEDC-UHFFFAOYSA-N -1 0 452.866 4.680 40 0 JJABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000008831546 554722673 /nfs/dbraw/zinc/72/26/73/554722673.db2.gz LVTMZMVTFHPVLU-UHFFFAOYSA-N -1 0 459.600 4.804 40 0 JJABRM O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000019932662 555549909 /nfs/dbraw/zinc/54/99/09/555549909.db2.gz ZCGVZSOIXWYUIJ-UHFFFAOYSA-N -1 0 469.950 4.520 40 0 JJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCSCc2ccccc2F)cc1 ZINC000013670941 555562077 /nfs/dbraw/zinc/56/20/77/555562077.db2.gz OZIKKKLAJBFEKR-UHFFFAOYSA-N -1 0 458.580 4.598 40 0 JJABRM CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000013674870 555566115 /nfs/dbraw/zinc/56/61/15/555566115.db2.gz RLWWQJQFWPHJEC-UHFFFAOYSA-N -1 0 472.994 4.902 40 0 JJABRM CCOc1cc(Cl)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000009972548 555572057 /nfs/dbraw/zinc/57/20/57/555572057.db2.gz MRXSXAFCKMFVQM-GZTJUZNOSA-N -1 0 458.967 4.531 40 0 JJABRM CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OC(C)C)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009972619 555572367 /nfs/dbraw/zinc/57/23/67/555572367.db2.gz QVCBIKLBSYZLMM-LICLKQGHSA-N -1 0 458.967 4.530 40 0 JJABRM CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000010130739 555635211 /nfs/dbraw/zinc/63/52/11/555635211.db2.gz PDTMDDYROPCLDL-ZNBBLSJYSA-N -1 0 456.926 4.809 40 0 JJABRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC ZINC000010131381 555635583 /nfs/dbraw/zinc/63/55/83/555635583.db2.gz HVJZROHHRQNHRW-RCCKNPSSSA-N -1 0 464.587 4.606 40 0 JJABRM Cc1cc(Br)cc(Br)c1OCC(=O)Nc1cccc(C(=O)[O-])c1C ZINC000020144479 555664405 /nfs/dbraw/zinc/66/44/05/555664405.db2.gz VZCRSWCAUXPYFX-UHFFFAOYSA-N -1 0 457.118 4.544 40 0 JJABRM O=C([O-])c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 ZINC000020239888 555734638 /nfs/dbraw/zinc/73/46/38/555734638.db2.gz LWJIVFNHAFYLIG-UHFFFAOYSA-N -1 0 479.341 4.526 40 0 JJABRM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000014269753 555760151 /nfs/dbraw/zinc/76/01/51/555760151.db2.gz VKETVTDBPMSIPH-DHZHZOJOSA-N -1 0 456.907 4.833 40 0 JJABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000014276404 555783672 /nfs/dbraw/zinc/78/36/72/555783672.db2.gz QTIKNYJSMXVUHX-UHFFFAOYSA-N -1 0 473.627 4.656 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c1 ZINC000014397631 555803220 /nfs/dbraw/zinc/80/32/20/555803220.db2.gz IDBGENMOUYPTBG-OAHLLOKOSA-N -1 0 490.965 4.564 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000014399072 555804454 /nfs/dbraw/zinc/80/44/54/555804454.db2.gz XJDBFGBPYWJHST-HNNXBMFYSA-N -1 0 490.965 4.564 40 0 JJABRM CCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(C)n2)nc1C ZINC000020799673 555848034 /nfs/dbraw/zinc/84/80/34/555848034.db2.gz BTURAZKRQVVZCH-UHFFFAOYSA-N -1 0 465.457 4.741 40 0 JJABRM O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000021955383 555857476 /nfs/dbraw/zinc/85/74/76/555857476.db2.gz MJJUGATYUCUIBO-UHFFFAOYSA-N -1 0 488.641 4.945 40 0 JJABRM CC(C)(C)OC(=O)N1CCN(c2nc(-c3cc(Cl)cc(Cl)c3)c(C(=O)[O-])s2)CC1 ZINC000021986872 555859952 /nfs/dbraw/zinc/85/99/52/555859952.db2.gz ZQVIIBNOHKSIOL-UHFFFAOYSA-N -1 0 458.367 4.872 40 0 JJABRM COC(=O)[C@@]([N-]c1nc2ccc(C(C)C)cc2s1)(NC(=O)Cc1ccccc1)C(F)(F)F ZINC000015277113 555892578 /nfs/dbraw/zinc/89/25/78/555892578.db2.gz IAOZOGPLDBHVIB-NRFANRHFSA-N -1 0 465.497 4.622 40 0 JJABRM C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc([N-]S(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@H]21 ZINC000015708942 555953786 /nfs/dbraw/zinc/95/37/86/555953786.db2.gz IOWMXJLRQUIRMR-CXWDKBBJSA-N -1 0 481.039 4.851 40 0 biogenic,in-vitro JJABRM CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030850414 556377169 /nfs/dbraw/zinc/37/71/69/556377169.db2.gz HGGNLZFIPPZDEW-JOCHJYFZSA-N -1 0 461.543 4.832 40 0 JJABRM COc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1Cl ZINC000032116485 556423792 /nfs/dbraw/zinc/42/37/92/556423792.db2.gz POPSCSXYJYSVRJ-UHFFFAOYSA-N -1 0 494.592 4.706 40 0 JJABRM CCCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116687 556424855 /nfs/dbraw/zinc/42/48/55/556424855.db2.gz VKOJZNIEDRQOIQ-UHFFFAOYSA-N -1 0 488.201 4.833 40 0 JJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cccc(I)c1 ZINC000032116797 556425467 /nfs/dbraw/zinc/42/54/67/556425467.db2.gz IHMTWHUUGDHEET-UHFFFAOYSA-N -1 0 496.924 4.774 40 0 JJABRM C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N(CCCCC(=O)[O-])C3)O2 ZINC000514288106 560035503 /nfs/dbraw/zinc/03/55/03/560035503.db2.gz OPCQWQMQPFYESC-QDVZZNMZSA-N -1 0 485.621 4.510 40 0 biogenic,in-vitro JJABRM O=C([O-])CCCNC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000062715867 569614401 /nfs/dbraw/zinc/61/44/01/569614401.db2.gz SZEAGDTWCHKZJG-JXMROGBWSA-N -1 0 452.732 4.676 40 0 JJABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000033562035 569627916 /nfs/dbraw/zinc/62/79/16/569627916.db2.gz GDUGBVPGWHTDBW-VQHVLOKHSA-N -1 0 468.391 4.533 40 0 JJABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000033574432 569628171 /nfs/dbraw/zinc/62/81/71/569628171.db2.gz DWOFQSBMXCHZTM-UHFFFAOYSA-N -1 0 472.950 4.878 40 0 JJABRM COc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)cc1 ZINC000033660954 569630088 /nfs/dbraw/zinc/63/00/88/569630088.db2.gz AHAMPMZSTXTJQF-IWIPYMOSSA-N -1 0 499.523 4.836 40 0 JJABRM CC(=O)Oc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000033741992 569633192 /nfs/dbraw/zinc/63/31/92/569633192.db2.gz KKBASBJQVGAVFU-NVNXTCNLSA-N -1 0 497.223 4.900 40 0 JJABRM O=C([O-])CC/C=C\CC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 ZINC000033989964 569639436 /nfs/dbraw/zinc/63/94/36/569639436.db2.gz IOFUFYLETVNNRF-ZOYVSZCNSA-N -1 0 477.601 4.730 40 0 in-vitro JJABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)Nc1ccc(F)cc1F ZINC000034704990 569649438 /nfs/dbraw/zinc/64/94/38/569649438.db2.gz RQIDBJMXPMLCJN-RZNTYIFUSA-N -1 0 459.257 4.652 40 0 JJABRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000034718713 569652226 /nfs/dbraw/zinc/65/22/26/569652226.db2.gz ATUUYLCSFUDCBZ-CIAFOILYSA-N -1 0 470.441 4.693 40 0 JJABRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OC(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000035103882 569674934 /nfs/dbraw/zinc/67/49/34/569674934.db2.gz LVOOCHSHFWTHEU-QNGOZBTKSA-N -1 0 456.454 4.730 40 0 JJABRM COc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1OC ZINC000035147344 569675913 /nfs/dbraw/zinc/67/59/13/569675913.db2.gz IZYIHFPSCHKROU-RUZDIDTESA-N -1 0 469.497 4.850 40 0 JJABRM COc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000035147338 569676061 /nfs/dbraw/zinc/67/60/61/569676061.db2.gz XBYUMBCOJSARAE-RUZDIDTESA-N -1 0 469.497 4.850 40 0 JJABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)o1 ZINC000035339987 569681297 /nfs/dbraw/zinc/68/12/97/569681297.db2.gz IINYNHFIEKRLIA-VXLYETTFSA-N -1 0 467.455 4.569 40 0 JJABRM O=C([O-])c1c(Cl)c(I)c(Cl)c(I)c1Cl ZINC000096171733 569736993 /nfs/dbraw/zinc/73/69/93/569736993.db2.gz RBFJECYJYPBNPH-UHFFFAOYSA-N -1 0 477.250 4.554 40 0 JJABRM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000100574073 569764954 /nfs/dbraw/zinc/76/49/54/569764954.db2.gz PUPGGCCQMHAVGY-DAMQTCOWSA-N -1 0 456.538 4.891 40 0 JJABRM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000100722367 569767978 /nfs/dbraw/zinc/76/79/78/569767978.db2.gz IPPSRKGTQIMDNV-BHIFYINESA-N -1 0 479.330 4.509 40 0 JJABRM CC(C)=CCOc1cc2oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(C)c2cc1Cl ZINC000100784444 569769816 /nfs/dbraw/zinc/76/98/16/569769816.db2.gz UQLHCQSBMZBROB-CALCHBBNSA-N -1 0 475.969 4.650 40 0 JJABRM CCOC(=O)c1c(=N)n(C(=O)c2ccc(Cl)cc2)[n-]c1SCc1ccc(Cl)cc1 ZINC000100983779 569778625 /nfs/dbraw/zinc/77/86/25/569778625.db2.gz JWTRKKCWJWTYMH-UHFFFAOYSA-N -1 0 450.347 4.760 40 0 JJABRM CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000106122453 569853824 /nfs/dbraw/zinc/85/38/24/569853824.db2.gz ANXPLTBBYZTSJW-UHFFFAOYSA-N -1 0 468.579 4.738 40 0 JJABRM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000106723638 569855096 /nfs/dbraw/zinc/85/50/96/569855096.db2.gz ZWTDUFZUDUAUQJ-ZDLGFXPLSA-N -1 0 492.347 4.548 40 0 JJABRM Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000108012624 569858274 /nfs/dbraw/zinc/85/82/74/569858274.db2.gz WAZWYRNTEXPMFC-MOSHPQCFSA-N -1 0 475.570 4.826 40 0 JJABRM COC(=O)C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000118924661 569863734 /nfs/dbraw/zinc/86/37/34/569863734.db2.gz CQMZFUHXKMOZCK-XEUISORTSA-N -1 0 490.637 4.800 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)c1 ZINC000216308815 569878263 /nfs/dbraw/zinc/87/82/63/569878263.db2.gz TXJMXYUAZVXRBY-UHFFFAOYSA-N -1 0 480.977 4.565 40 0 JJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1OC ZINC000216312331 569878301 /nfs/dbraw/zinc/87/83/01/569878301.db2.gz SLPSGCMBGMCVGC-MRXNPFEDSA-N -1 0 488.993 4.957 40 0 JJABRM CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000216403621 569878687 /nfs/dbraw/zinc/87/86/87/569878687.db2.gz VBGGWXQIWYRMLE-SFHVURJKSA-N -1 0 468.575 4.773 40 0 JJABRM CCOC(=O)c1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000216444052 569878946 /nfs/dbraw/zinc/87/89/46/569878946.db2.gz MHAAJXIBNPXYIQ-UHFFFAOYSA-N -1 0 458.923 4.570 40 0 JJABRM CCOc1cc(C(=O)[O-])cc(I)c1OCc1ccc(F)cc1Cl ZINC000216834935 569879661 /nfs/dbraw/zinc/87/96/61/569879661.db2.gz PBAPKQXBZTXOTO-UHFFFAOYSA-N -1 0 450.631 4.760 40 0 JJABRM Cc1cc(Br)cc(Br)c1OCC(=O)n1cc(C(=O)[O-])c2ccccc21 ZINC000216851829 569879746 /nfs/dbraw/zinc/87/97/46/569879746.db2.gz QGDIHIZIUSQZEC-UHFFFAOYSA-N -1 0 467.113 4.892 40 0 JJABRM Cc1oc2c(cc3c(C)c(CCC(=O)NC[C@H]4CC[C@@H](C(=O)[O-])CC4)c(=O)oc3c2C)c1C ZINC000217452495 569879971 /nfs/dbraw/zinc/87/99/71/569879971.db2.gz LVXGINRSYCBQFW-IYARVYRRSA-N -1 0 453.535 4.713 40 0 JJABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Cl)c([O-])c(I)c2)S1 ZINC000222603966 569886759 /nfs/dbraw/zinc/88/67/59/569886759.db2.gz JCYGSLIZJJWIDS-NKZPBKNFSA-N -1 0 471.751 4.635 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)s1)c1ccccc1Cl ZINC000223166581 569901750 /nfs/dbraw/zinc/90/17/50/569901750.db2.gz GVCJSNAXGIPTGX-UHFFFAOYSA-N -1 0 497.307 4.917 40 0 JJABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)s1)c1ccc(Cl)cc1Cl ZINC000223289128 569906342 /nfs/dbraw/zinc/90/63/42/569906342.db2.gz YXLARHWJUIKFRT-UHFFFAOYSA-N -1 0 497.307 4.917 40 0 JJABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c1 ZINC000223396714 569909811 /nfs/dbraw/zinc/90/98/11/569909811.db2.gz SXFQSDFXWZDSLK-RPWUZVMVSA-N -1 0 454.555 4.743 40 0 JJABRM CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)s1 ZINC000223402227 569909989 /nfs/dbraw/zinc/90/99/89/569909989.db2.gz DYWORTBGAYLMQN-UHFFFAOYSA-N -1 0 469.013 4.665 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccncc3)o2)c1 ZINC000223513028 569914110 /nfs/dbraw/zinc/91/41/10/569914110.db2.gz AGTXUKPMPAAAKR-PKTZIBPZSA-N -1 0 456.527 4.608 40 0 JJABRM COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000223528503 569914666 /nfs/dbraw/zinc/91/46/66/569914666.db2.gz JOHJHLFYJFPISA-INIZCTEOSA-N -1 0 458.967 4.949 40 0 JJABRM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000223772388 569922810 /nfs/dbraw/zinc/92/28/10/569922810.db2.gz MPGIVDGRPJEBFN-DNQXCXABSA-N -1 0 470.554 4.756 40 0 JJABRM CCCc1ccc(OCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000223935434 569927758 /nfs/dbraw/zinc/92/77/58/569927758.db2.gz CIKNTCPAQOFNEO-UHFFFAOYSA-N -1 0 452.576 4.557 40 0 JJABRM CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000223955199 569928380 /nfs/dbraw/zinc/92/83/80/569928380.db2.gz JFTLYPXPCFJLCN-UHFFFAOYSA-N -1 0 458.967 4.512 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccc(Cl)cc3)ccc2Cl)cc1 ZINC000223960529 569928525 /nfs/dbraw/zinc/92/85/25/569928525.db2.gz DRHTXRVHXPUCGS-UHFFFAOYSA-N -1 0 479.385 4.911 40 0 JJABRM COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000223963691 569928638 /nfs/dbraw/zinc/92/86/38/569928638.db2.gz QSXSYVCTLITXPV-UHFFFAOYSA-N -1 0 488.993 4.575 40 0 JJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C)ccc2Cl)c1C ZINC000223963200 569928641 /nfs/dbraw/zinc/92/86/41/569928641.db2.gz JWCSLVDXDGKPPF-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000223963023 569928649 /nfs/dbraw/zinc/92/86/49/569928649.db2.gz YNYLOZCNMBZCMG-UHFFFAOYSA-N -1 0 472.994 4.875 40 0 JJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)c(C)c1 ZINC000223965365 569928754 /nfs/dbraw/zinc/92/87/54/569928754.db2.gz YHGFNRKFKZXPJB-UHFFFAOYSA-N -1 0 460.958 4.869 40 0 JJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)c1 ZINC000223967559 569928803 /nfs/dbraw/zinc/92/88/03/569928803.db2.gz OAGKYWTZDNVGRD-UHFFFAOYSA-N -1 0 460.958 4.869 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)o1 ZINC000224029708 569931138 /nfs/dbraw/zinc/93/11/38/569931138.db2.gz HSFFOCHGKCABPJ-ZEQRLZLVSA-N -1 0 485.521 4.946 40 0 JJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 ZINC000224029885 569931186 /nfs/dbraw/zinc/93/11/86/569931186.db2.gz CHARHENUVSUBBP-BJKOFHAPSA-N -1 0 485.521 4.946 40 0 JJABRM CC(C)Oc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000224594414 569949876 /nfs/dbraw/zinc/94/98/76/569949876.db2.gz WAKOILWGTYDXMU-UHFFFAOYSA-N -1 0 487.390 4.685 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)o1 ZINC000224617267 569950925 /nfs/dbraw/zinc/95/09/25/569950925.db2.gz LLEBNNAHPOKHOV-PKTZIBPZSA-N -1 0 457.511 4.923 40 0 JJABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(Br)c(Cl)c1 ZINC000224647149 569952162 /nfs/dbraw/zinc/95/21/62/569952162.db2.gz BFBCPMOPQMMAQY-UHFFFAOYSA-N -1 0 455.555 4.674 40 0 JJABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H](c3ccccc3)c3ccc(C)cc3C)s2)cc1 ZINC000224692348 569953696 /nfs/dbraw/zinc/95/36/96/569953696.db2.gz LBEKWDDJUNCTGD-JOCHJYFZSA-N -1 0 492.626 4.784 40 0 JJABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H]3CC4(CCCCC4)Oc4ccccc43)s2)cc1 ZINC000224726200 569954920 /nfs/dbraw/zinc/95/49/20/569954920.db2.gz RYBQXSZNCUGVIY-IBGZPJMESA-N -1 0 498.630 4.604 40 0 JJABRM CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1 ZINC000408612068 569973000 /nfs/dbraw/zinc/97/30/00/569973000.db2.gz YCZYLNGVHXPOII-SFHVURJKSA-N -1 0 454.548 4.572 40 0 JJABRM CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)ccc21 ZINC000225091431 569974385 /nfs/dbraw/zinc/97/43/85/569974385.db2.gz BXMYOELNBQSBDH-UHFFFAOYSA-N -1 0 487.990 4.789 40 0 JJABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)s1 ZINC000225151406 569978269 /nfs/dbraw/zinc/97/82/69/569978269.db2.gz IPGMKBFWDUKXDY-UHFFFAOYSA-N -1 0 464.528 4.799 40 0 JJABRM CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000408622747 569978970 /nfs/dbraw/zinc/97/89/70/569978970.db2.gz QXJVXUKNACSGPA-UHFFFAOYSA-N -1 0 457.939 4.660 40 0 JJABRM Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)[O-])cc1 ZINC000225167366 569979532 /nfs/dbraw/zinc/97/95/32/569979532.db2.gz LVUKRURVFLOJGR-NRFANRHFSA-N -1 0 459.951 4.757 40 0 JJABRM CCOC(=O)COc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408632635 569983823 /nfs/dbraw/zinc/98/38/23/569983823.db2.gz GDWFPFAHZBNNMP-BOPFTXTBSA-N -1 0 460.895 4.550 40 0 JJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 ZINC000225225398 569983911 /nfs/dbraw/zinc/98/39/11/569983911.db2.gz CVSSAHABURIMRH-UHFFFAOYSA-N -1 0 457.364 4.515 40 0 JJABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Br)o2)C(=O)[O-])n[nH]1 ZINC000408633391 569984472 /nfs/dbraw/zinc/98/44/72/569984472.db2.gz YBZAUQUYFFYPAU-GHXNOFRVSA-N -1 0 456.705 4.707 40 0 JJABRM CCOc1c(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cccc1OC ZINC000408633434 569984600 /nfs/dbraw/zinc/98/46/00/569984600.db2.gz YJBNCFNIBHIMFJ-YVLHZVERSA-N -1 0 461.927 4.759 40 0 JJABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1OCC ZINC000408633963 569984836 /nfs/dbraw/zinc/98/48/36/569984836.db2.gz QKSBTPPDLMRZNX-JMIUGGIZSA-N -1 0 472.519 4.769 40 0 JJABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(C)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408635067 569985540 /nfs/dbraw/zinc/98/55/40/569985540.db2.gz YLLFHXGRDXSYAR-IDUWFGFVSA-N -1 0 476.352 4.778 40 0 JJABRM O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000225548807 570004853 /nfs/dbraw/zinc/00/48/53/570004853.db2.gz LDKIGLUTORPDGX-UHFFFAOYSA-N -1 0 482.612 4.884 40 0 JJABRM CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000408680516 570012294 /nfs/dbraw/zinc/01/22/94/570012294.db2.gz MWFFRSFHSKCEEI-HSZRJFAPSA-N -1 0 484.574 4.609 40 0 JJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1 ZINC000408694852 570017310 /nfs/dbraw/zinc/01/73/10/570017310.db2.gz IHNUGAHTVHBHLJ-SFHVURJKSA-N -1 0 454.548 4.519 40 0 JJABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)c(OC)c1 ZINC000408695097 570017562 /nfs/dbraw/zinc/01/75/62/570017562.db2.gz PEFACNXUEPZPNM-SFHVURJKSA-N -1 0 484.574 4.527 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 ZINC000408695505 570017977 /nfs/dbraw/zinc/01/79/77/570017977.db2.gz VRDWPNPBJNKLCM-UHFFFAOYSA-N -1 0 470.547 4.544 40 0 JJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225782943 570021317 /nfs/dbraw/zinc/02/13/17/570021317.db2.gz QOQIGYSANLJLLZ-UHFFFAOYSA-N -1 0 474.991 4.964 40 0 JJABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1NC(C)=O ZINC000225833358 570023949 /nfs/dbraw/zinc/02/39/49/570023949.db2.gz SURTUEIQKLAJLP-MRXNPFEDSA-N -1 0 483.615 4.659 40 0 JJABRM O=C([O-])CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 ZINC000408749017 570033464 /nfs/dbraw/zinc/03/34/64/570033464.db2.gz JYKNSYYJBDXXDZ-UHFFFAOYSA-N -1 0 469.588 4.742 40 0 JJABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000408789088 570043640 /nfs/dbraw/zinc/04/36/40/570043640.db2.gz JCQOQTUJBUPCQW-SIBGDRKGSA-N -1 0 453.347 4.619 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccccc3)cc2)c1 ZINC000408923340 570077811 /nfs/dbraw/zinc/07/78/11/570077811.db2.gz BULNSJLPRIUPFH-MRXNPFEDSA-N -1 0 472.588 4.624 40 0 JJABRM Cc1cc(C(C)C)cc(OCC(=O)[O-])c1[C@H]1C[C@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 ZINC000257200657 570107962 /nfs/dbraw/zinc/10/79/62/570107962.db2.gz AEGYHLTUQUOZFQ-QHWMMSMNSA-N -1 0 487.568 4.571 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2F)cc1 ZINC000257206839 570109971 /nfs/dbraw/zinc/10/99/71/570109971.db2.gz BFBVQNANLRBKND-UHFFFAOYSA-N -1 0 453.413 4.542 40 0 JJABRM COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)[O-])c(COc3ccccc3Cl)n2)c1 ZINC000257209957 570111159 /nfs/dbraw/zinc/11/11/59/570111159.db2.gz BSNTVBPQYPJYPH-HXUWFJFHSA-N -1 0 469.925 4.766 40 0 JJABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccccc2OC)n(C[C@@H](O)CC)n1 ZINC000257214024 570112391 /nfs/dbraw/zinc/11/23/91/570112391.db2.gz CKFCPKYRMJFLQN-IBGZPJMESA-N -1 0 452.551 4.803 40 0 JJABRM CC(=O)N[C@@]1(C)C[C@H](c2cc(Cl)ccc2OCC(=O)[O-])O[C@H](c2ccc(Cl)cc2)C1 ZINC000257218588 570113742 /nfs/dbraw/zinc/11/37/42/570113742.db2.gz DDRCRSFYWZRKIG-TUNNFDKTSA-N -1 0 452.334 4.944 40 0 JJABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(F)cc1)O2 ZINC000257220196 570114126 /nfs/dbraw/zinc/11/41/26/570114126.db2.gz DJYHNEOUMSGFNZ-LJAQVGFWSA-N -1 0 475.560 4.769 40 0 JJABRM COc1ccc([C@@H]2CCCN2c2ncc(C(=O)[O-])c(COc3ccc4c(c3)CCCC4)n2)cc1 ZINC000257224207 570115455 /nfs/dbraw/zinc/11/54/55/570115455.db2.gz FASYLZRILWBPIQ-VWLOTQADSA-N -1 0 459.546 4.983 40 0 JJABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccccc2OCC)n(C[C@@H](O)CC)n1 ZINC000257224911 570115613 /nfs/dbraw/zinc/11/56/13/570115613.db2.gz FDXBWNPOWQRGNY-IBGZPJMESA-N -1 0 452.551 4.803 40 0 JJABRM COc1cc(C(=O)N(CCc2cccc(C)c2)CC(=O)[O-])cc2c1O[C@](C)(Cc1ccccc1F)C2 ZINC000257225896 570115826 /nfs/dbraw/zinc/11/58/26/570115826.db2.gz FIHBFBIJZGBIFD-GDLZYMKVSA-N -1 0 491.559 4.849 40 0 JJABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Cl)c1 ZINC000409074283 570119407 /nfs/dbraw/zinc/11/94/07/570119407.db2.gz LKRKVXMXSKPTMS-CIAFOILYSA-N -1 0 480.879 4.849 40 0 JJABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(F)c3)ccc2O1 ZINC000257238397 570119632 /nfs/dbraw/zinc/11/96/32/570119632.db2.gz HKUUGNYNOJHECV-SANMLTNESA-N -1 0 451.469 4.628 40 0 JJABRM CC(C)COc1ccc(C(=O)[O-])cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O1 ZINC000257242010 570120802 /nfs/dbraw/zinc/12/08/02/570120802.db2.gz IAQDXMFOQHEMIZ-ZEVJAHDQSA-N -1 0 489.996 4.923 40 0 JJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(OC(C)C)cc3)ccc2n1-c1ccccc1 ZINC000257243639 570121195 /nfs/dbraw/zinc/12/11/95/570121195.db2.gz IHWYYZVQRZHJDM-UHFFFAOYSA-N -1 0 457.530 4.848 40 0 JJABRM CC1(C)C[C@H]2[C@H](CCCN2C(=O)c2cccc(OCC(=O)[O-])c2)N1c1cccc(C(F)(F)F)c1 ZINC000257248519 570122746 /nfs/dbraw/zinc/12/27/46/570122746.db2.gz JDZZQORNIHABBW-SFTDATJTSA-N -1 0 476.495 4.831 40 0 JJABRM CC(=O)N[C@]1(C)C[C@H](c2cc(F)c(F)cc2OCC(=O)[O-])O[C@H](c2ccc(Cl)cc2)C1 ZINC000257255581 570124801 /nfs/dbraw/zinc/12/48/01/570124801.db2.gz KIBCVVHYNRWXHY-VWPQPMDRSA-N -1 0 453.869 4.569 40 0 JJABRM O=C1NC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)N1c1cccc(Cl)c1 ZINC000409103594 570129343 /nfs/dbraw/zinc/12/93/43/570129343.db2.gz AOACONUYOOBZEA-AWNIVKPZSA-N -1 0 472.520 4.668 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1ccccc1OCc1ccc(Cl)cc1 ZINC000257274818 570131063 /nfs/dbraw/zinc/13/10/63/570131063.db2.gz NMTVYXURQMEMDO-UHFFFAOYSA-N -1 0 480.767 4.800 40 0 JJABRM C[C@@H](CNc1ncc(C(=O)[O-])c(CCCN(C)c2ccccc2)n1)Oc1ccccc1Cl ZINC000257275464 570131286 /nfs/dbraw/zinc/13/12/86/570131286.db2.gz NPNIJKRXHNHGGT-KRWDZBQOSA-N -1 0 454.958 4.777 40 0 JJABRM COc1ccc(CN(C(=O)COc2c(F)cccc2C(=O)[O-])[C@H](C)c2ccccc2)cc1OC ZINC000257277728 570132030 /nfs/dbraw/zinc/13/20/30/570132030.db2.gz NZDLYZSCHFKTTJ-QGZVFWFLSA-N -1 0 467.493 4.710 40 0 JJABRM C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2O1 ZINC000257278909 570132398 /nfs/dbraw/zinc/13/23/98/570132398.db2.gz OEDNTAXBYVXKGQ-LJAQVGFWSA-N -1 0 475.560 4.851 40 0 JJABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(OCc2cccc(F)c2)cc1 ZINC000257282356 570133479 /nfs/dbraw/zinc/13/34/79/570133479.db2.gz OTKUJQQLKFMPMP-UHFFFAOYSA-N -1 0 453.413 4.542 40 0 JJABRM Cc1ccc(CN(CC(=O)[O-])C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(C(C)C)c3)CC2)cc1 ZINC000257287134 570134724 /nfs/dbraw/zinc/13/47/24/570134724.db2.gz PORCHYRYTLEJQZ-ZODMCCGTSA-N -1 0 452.595 4.563 40 0 JJABRM C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3ccccc3F)CC(=O)[O-])ccc2O1 ZINC000257296338 570137263 /nfs/dbraw/zinc/13/72/63/570137263.db2.gz RCJFSJGYLPALEP-MUUNZHRXSA-N -1 0 479.523 4.600 40 0 JJABRM Cc1nc2cc(C(=O)[N-]S(=O)(=O)c3ccccc3Br)ccc2n1C1CCCCC1 ZINC000257297404 570137591 /nfs/dbraw/zinc/13/75/91/570137591.db2.gz RHCZRNVORHZJCY-UHFFFAOYSA-N -1 0 476.396 4.731 40 0 JJABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(C(=O)c4ccccc4OCC(=O)[O-])[C@@H]3C[C@H]21 ZINC000257297198 570137676 /nfs/dbraw/zinc/13/76/76/570137676.db2.gz RGHAUYWDUXOCAZ-FSNSLZAISA-N -1 0 485.964 4.725 40 0 JJABRM COc1cc(C(=O)N(CCc2ccccc2)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccc(F)cc1)C2 ZINC000257305948 570140198 /nfs/dbraw/zinc/14/01/98/570140198.db2.gz SSFIZGLRGQFRKV-NDEPHWFRSA-N -1 0 477.532 4.540 40 0 JJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(OC(C)C)c3)ccc2n1-c1ccccc1 ZINC000257326430 570146424 /nfs/dbraw/zinc/14/64/24/570146424.db2.gz WXEDXIDCSRQJFF-UHFFFAOYSA-N -1 0 457.530 4.848 40 0 JJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3c(F)cccc3Cl)ccc2n1-c1ccccc1 ZINC000257328657 570147084 /nfs/dbraw/zinc/14/70/84/570147084.db2.gz XGOXAGOPCXEUJH-UHFFFAOYSA-N -1 0 451.885 4.853 40 0 JJABRM O=C([O-])c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1Cc1ccc(Cl)cc1 ZINC000257331630 570147978 /nfs/dbraw/zinc/14/79/78/570147978.db2.gz XTQLIZPRXVJOOH-JOCHJYFZSA-N -1 0 474.941 4.689 40 0 JJABRM CC(=O)N[C@@]1(C)C[C@H](c2cc(Br)c(C)cc2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257335880 570149309 /nfs/dbraw/zinc/14/93/09/570149309.db2.gz YMGSMAMARYRWBK-QZNHQXDQSA-N -1 0 494.357 4.848 40 0 JJABRM CC(=O)N[C@]1(C)C[C@H](c2cccc(Cl)c2)O[C@H](c2cc(Cl)ccc2OCC(=O)[O-])C1 ZINC000257336492 570149441 /nfs/dbraw/zinc/14/94/41/570149441.db2.gz YOSIKSUMOVBJPR-RZUBCFFCSA-N -1 0 452.334 4.944 40 0 JJABRM O=C([O-])c1cnc(NCCOc2ccc(Cl)cc2)nc1COc1ccc(F)c(Cl)c1 ZINC000257338710 570150007 /nfs/dbraw/zinc/15/00/07/570150007.db2.gz YYPKGROKLQBXCI-UHFFFAOYSA-N -1 0 452.269 4.691 40 0 JJABRM C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2O1 ZINC000257341287 570150645 /nfs/dbraw/zinc/15/06/45/570150645.db2.gz ZJRVJBNVWNSXOX-MUUNZHRXSA-N -1 0 461.533 4.922 40 0 JJABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccc(OC)c(OC)c2)[C@H](C)c2ccccc2)c1 ZINC000257344521 570151736 /nfs/dbraw/zinc/15/17/36/570151736.db2.gz ZXRJPNUOTCNJKV-GOSISDBHSA-N -1 0 479.529 4.579 40 0 JJABRM CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)[O-] ZINC000409160635 570151904 /nfs/dbraw/zinc/15/19/04/570151904.db2.gz VDSIPCSBSMVJJR-VCHYOVAHSA-N -1 0 492.347 4.548 40 0 JJABRM CN([C@H](Cc1ccccc1Sc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000260679514 570154696 /nfs/dbraw/zinc/15/46/96/570154696.db2.gz PXNDDGUHDWGTRB-HXUWFJFHSA-N -1 0 461.992 4.808 40 0 JJABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)c(Cl)c1Cl ZINC000409171607 570155042 /nfs/dbraw/zinc/15/50/42/570155042.db2.gz ATYAZNNPRGUAFH-UHFFFAOYSA-N -1 0 465.358 4.733 40 0 JJABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409193408 570162722 /nfs/dbraw/zinc/16/27/22/570162722.db2.gz KDDVJRSYFDXMNL-OVCLIPMQSA-N -1 0 498.738 4.815 40 0 JJABRM CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000409213892 570171288 /nfs/dbraw/zinc/17/12/88/570171288.db2.gz VODDWVKHKUPZAJ-JWHLFPLYSA-N -1 0 463.895 4.676 40 0 JJABRM COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409217184 570173089 /nfs/dbraw/zinc/17/30/89/570173089.db2.gz SZOVDQQAYBBSKZ-VIZOYTHASA-N -1 0 454.287 4.706 40 0 JJABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)o1 ZINC000409217452 570173243 /nfs/dbraw/zinc/17/32/43/570173243.db2.gz VHSLBXIWPOHEEO-ODLFYWEKSA-N -1 0 482.901 4.973 40 0 JJABRM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O)Nc1cccc(F)c1 ZINC000409235379 570179488 /nfs/dbraw/zinc/17/94/88/570179488.db2.gz ZZNOLISUOVNLJR-RZNTYIFUSA-N -1 0 485.718 4.622 40 0 JJABRM Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)C2=O)cc1 ZINC000409245198 570183844 /nfs/dbraw/zinc/18/38/44/570183844.db2.gz OVWZKNKFSXKCLX-ZVHZXABRSA-N -1 0 465.509 4.789 40 0 JJABRM O=C([O-])c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)o1 ZINC000408541185 570191485 /nfs/dbraw/zinc/19/14/85/570191485.db2.gz FFCNAYCMTNJUAU-JAIQZWGSSA-N -1 0 475.888 4.727 40 0 JJABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000408545619 570192955 /nfs/dbraw/zinc/19/29/55/570192955.db2.gz LQGVQPIECWMAJE-UHFFFAOYSA-N -1 0 485.993 4.841 40 0 JJABRM O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000408545874 570193117 /nfs/dbraw/zinc/19/31/17/570193117.db2.gz AZVVMSCCRXVCIP-UHFFFAOYSA-N -1 0 471.988 4.608 40 0 JJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1Cl ZINC000408546790 570193551 /nfs/dbraw/zinc/19/35/51/570193551.db2.gz VVLYJLKEFAPUGY-UHFFFAOYSA-N -1 0 485.993 4.840 40 0 JJABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000408547667 570193806 /nfs/dbraw/zinc/19/38/06/570193806.db2.gz LBRRJXJQUQICJI-UHFFFAOYSA-N -1 0 485.993 4.841 40 0 JJABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1NC(=O)c1ccccc1 ZINC000408554662 570196488 /nfs/dbraw/zinc/19/64/88/570196488.db2.gz DCCRWMGCHYXPAX-UHFFFAOYSA-N -1 0 450.438 4.767 40 0 JJABRM COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3cccc(Cl)c3)CC[C@H]1CC(=O)[O-])=NCC2 ZINC000049590414 291545621 /nfs/dbraw/zinc/54/56/21/291545621.db2.gz RSAPJZXVEOOQMV-WMZOPIPTSA-N -1 0 499.995 4.737 40 0 biogenic,in-vitro JJABRM COC(=O)Nc1cnc(C(=O)[O-])c(C)c1-c1ccc(OC)c(OC)c1OCc1ccccc1 ZINC000001559374 194127833 /nfs/dbraw/zinc/12/78/33/194127833.db2.gz PZKXATXEOWILIX-UHFFFAOYSA-N -1 0 452.463 4.530 40 0 JJABRM O=C([O-])c1cccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2)c1 ZINC000001443825 194122045 /nfs/dbraw/zinc/12/20/45/194122045.db2.gz OTZHJLZNRVGLGY-UHFFFAOYSA-N -1 0 454.895 4.610 40 0 JJABRM CCCCCS(=O)(=O)[N-]C(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1 ZINC000003820333 194361897 /nfs/dbraw/zinc/36/18/97/194361897.db2.gz UYGZODVVDUIDDQ-UHFFFAOYSA-N -1 0 468.406 4.950 40 0 investigational JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)c1 ZINC000020767243 195222879 /nfs/dbraw/zinc/22/28/79/195222879.db2.gz RUYFNRNRGORAMY-UHFFFAOYSA-N -1 0 486.977 4.751 40 0 JJABRM COc1ccc(CCNc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016806734 523979870 /nfs/dbraw/zinc/97/98/70/523979870.db2.gz YAFLZUQSSLUYJT-UHFFFAOYSA-N -1 0 468.966 4.747 40 0 JJABRM Cc1nn2c(ncc3c(=O)n([C@@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1 ZINC000040397649 526313074 /nfs/dbraw/zinc/31/30/74/526313074.db2.gz BKGNCOUDBXZNTD-NRFANRHFSA-N -1 0 458.905 4.541 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(CN2CCc3ccccc32)cc1 ZINC000020456690 527256362 /nfs/dbraw/zinc/25/63/62/527256362.db2.gz CNDHDIBBHWKQPL-UHFFFAOYSA-N -1 0 484.581 4.697 40 0 JJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cc(Br)ccc1Cl ZINC000014906588 527258268 /nfs/dbraw/zinc/25/82/68/527258268.db2.gz KHARBHGENUNXEW-UHFFFAOYSA-N -1 0 472.773 4.612 40 0 JJABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000020451882 527374088 /nfs/dbraw/zinc/37/40/88/527374088.db2.gz ZHDNWXIVGYGAIL-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000020460626 527385547 /nfs/dbraw/zinc/38/55/47/527385547.db2.gz VKPNEFIHARHWCA-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000022535125 527385947 /nfs/dbraw/zinc/38/59/47/527385947.db2.gz QHTOXHDIHACPRM-UHFFFAOYSA-N -1 0 495.004 4.873 40 0 JJABRM CC(C)(CC(=O)[O-])CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(-c3cc4ccccc4s3)ccc12 ZINC000005437525 554490968 /nfs/dbraw/zinc/49/09/68/554490968.db2.gz RSNXHCVJIGTWLL-FUHWJXTLSA-N -1 0 464.587 4.567 40 0 biogenic,in-vitro JJABRM O=C([O-])c1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1 ZINC000008442041 554591600 /nfs/dbraw/zinc/59/16/00/554591600.db2.gz VPYOVNHGFLPMHX-UHFFFAOYSA-N -1 0 482.345 4.817 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c1 ZINC000008810092 554689517 /nfs/dbraw/zinc/68/95/17/554689517.db2.gz ZCTLQUQDMRLDRN-UHFFFAOYSA-N -1 0 464.902 4.549 40 0 JJABRM COc1ccc(Br)cc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000008812636 554694150 /nfs/dbraw/zinc/69/41/50/554694150.db2.gz MHRNZNRRBGTHCG-AUEPDCJTSA-N -1 0 477.698 4.833 40 0 JJABRM Cn1c2ccccc2c([O-])c([C@@H](CC(=O)c2cc3ccccc3oc2=O)Nc2ccccc2)c1=O ZINC000008816216 554698097 /nfs/dbraw/zinc/69/80/97/554698097.db2.gz ZHZGJGLOTNHPPP-OAQYLSRUSA-N -1 0 466.493 4.777 40 0 JJABRM COc1cccc(N2C(=O)[C@@H]3[C@H](c4c(F)cccc4Cl)N(c4ccccc4)O[C@@H]3C2=O)c1 ZINC000013811334 555627899 /nfs/dbraw/zinc/62/78/99/555627899.db2.gz GTHLNEAZSXTCLN-FSSWDIPSSA-N -1 0 452.869 4.539 40 0 JJABRM CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1Br ZINC000020152966 555671048 /nfs/dbraw/zinc/67/10/48/555671048.db2.gz PVMAEGDFXGOAEB-UHFFFAOYSA-N -1 0 492.178 4.980 40 0 JJABRM CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1)c1cccc(Cl)c1Cl ZINC000010367562 555698553 /nfs/dbraw/zinc/69/85/53/555698553.db2.gz HDCWAPUBFJZHLD-UHFFFAOYSA-N -1 0 493.368 4.910 40 0 JJABRM COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000014153982 555710713 /nfs/dbraw/zinc/71/07/13/555710713.db2.gz CVSOYLGDVOYALR-UHFFFAOYSA-N -1 0 458.967 4.696 40 0 JJABRM CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000014155304 555713413 /nfs/dbraw/zinc/71/34/13/555713413.db2.gz FZMFAQHHNKBRCL-UHFFFAOYSA-N -1 0 471.966 4.968 40 0 JJABRM COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000014155691 555714265 /nfs/dbraw/zinc/71/42/65/555714265.db2.gz BSLXHVPFDUHDFM-UHFFFAOYSA-N -1 0 472.994 4.739 40 0 JJABRM COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000014270372 555762540 /nfs/dbraw/zinc/76/25/40/555762540.db2.gz YNRXCTMAWLUNKP-UHFFFAOYSA-N -1 0 464.168 4.905 40 0 JJABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)c1 ZINC000014397633 555803337 /nfs/dbraw/zinc/80/33/37/555803337.db2.gz IDBGENMOUYPTBG-HNNXBMFYSA-N -1 0 490.965 4.564 40 0 JJABRM CCCCc1ccc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)c2C(=O)OCC)cc1 ZINC000020568786 555821989 /nfs/dbraw/zinc/82/19/89/555821989.db2.gz CXNJPTWSJVTPCZ-ZSXPUABSSA-N -1 0 471.575 4.751 40 0 JJABRM COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000022522781 555930875 /nfs/dbraw/zinc/93/08/75/555930875.db2.gz GEOKURUVOIUWHW-UHFFFAOYSA-N -1 0 458.967 4.730 40 0 JJABRM O=C([O-])c1cc(I)ccc1N[C@H]1C(=O)O[C@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000012376116 555963088 /nfs/dbraw/zinc/96/30/88/555963088.db2.gz FJHCODMFLLSCDN-PWRODBHTSA-N -1 0 499.304 4.852 40 0 JJABRM COc1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c(OC)cc1Cl ZINC000026116774 556246627 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