smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1ccc(Cl)cc1 ZINC000004689760 204064197 /nfs/dbraw/zinc/06/41/97/204064197.db2.gz DCERXOSJJBFKKL-DHDCSXOGSA-N -1 1 391.901 4.416 50 10 GICAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3C)c2=O)ccc1Cl ZINC000005578405 204142104 /nfs/dbraw/zinc/14/21/04/204142104.db2.gz JLZDASWQFRPPOL-BOPFTXTBSA-N -1 1 397.862 4.462 50 10 GICAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000002323102 570282560 /nfs/dbraw/zinc/28/25/60/570282560.db2.gz VFFUTXBYQYXFGX-LDADJPATSA-N -1 1 389.480 4.344 50 10 GICAMM O=S(=O)([N-]c1ccc(O)c2ccccc12)c1ccc(Br)cc1 ZINC000003292397 570336219 /nfs/dbraw/zinc/33/62/19/570336219.db2.gz CLIIWUAFPDJNKR-UHFFFAOYSA-N -1 1 378.247 4.109 50 10 GICAMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCCOc1ccccc1 ZINC000013896384 570799920 /nfs/dbraw/zinc/79/99/20/570799920.db2.gz KMQCZHLUSZYZJF-WJDWOHSUSA-N -1 1 391.901 4.287 50 10 GICAMM CCCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000101114485 570814583 /nfs/dbraw/zinc/81/45/83/570814583.db2.gz KMGFLKDTPJTFAE-CPNJWEJPSA-N -1 1 381.407 4.111 50 10 GICAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002372425 817386167 /nfs/dbraw/zinc/38/61/67/817386167.db2.gz LFAGIKOILPTKFU-SFQUDFHCSA-N -1 1 387.464 4.464 50 10 GICAMM Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)c1ccc(Cl)cc1 ZINC000019594748 818594390 /nfs/dbraw/zinc/59/43/90/818594390.db2.gz MJXJZTIBKCEMHR-UHFFFAOYSA-N -1 1 385.847 4.163 50 10 GICAMM O=C1N=C(NC2CCCCC2)SC1=Cc1ccc([O-])c(Br)c1 ZINC000096121216 206119360 /nfs/dbraw/zinc/11/93/60/206119360.db2.gz NGKBZAOVEKDTAM-NTEUORMPSA-N -1 1 381.295 4.047 50 10 GICAMM Cc1ccc(OCCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000019798559 570220291 /nfs/dbraw/zinc/22/02/91/570220291.db2.gz LVTNFRBFFDRXAT-AQTBWJFISA-N -1 1 385.510 4.332 50 10 GICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000013881625 570798495 /nfs/dbraw/zinc/79/84/95/570798495.db2.gz HOIOXOBHLUHDFC-NVNXTCNLSA-N -1 1 391.290 4.489 50 10 GICAMM Cc1ccc(COc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000017172954 570942828 /nfs/dbraw/zinc/94/28/28/570942828.db2.gz YAFBAJPONPQLGB-RCCKNPSSSA-N -1 1 384.435 4.035 50 10 GICAMM CCn1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000002371879 203940429 /nfs/dbraw/zinc/94/04/29/203940429.db2.gz PQMPSPMUIGTPDM-LDADJPATSA-N -1 1 389.480 4.328 50 10 GICAMM Cc1ccc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000013940055 204517874 /nfs/dbraw/zinc/51/78/74/204517874.db2.gz PYQNLPOUKXSHJY-PDGQHHTCSA-N -1 1 385.510 4.250 50 10 GICAMM Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000100148658 570308186 /nfs/dbraw/zinc/30/81/86/570308186.db2.gz IJJPHHRKPRCCQP-SFQUDFHCSA-N -1 1 388.383 4.172 50 10 GICAMM Cc1cc(C)cc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1 ZINC000015800266 570905075 /nfs/dbraw/zinc/90/50/75/570905075.db2.gz QDSVGWDQIQOOKS-PDGQHHTCSA-N -1 1 385.510 4.250 50 10 GICAMM CC(C)C[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096116101 206117282 /nfs/dbraw/zinc/11/72/82/206117282.db2.gz HMSGCODURXTTLR-GFCCVEGCSA-N -1 1 396.395 4.016 50 10 GICAMM O=C(Oc1ccc(/C=C2/SC(=S)[N-]C2=O)cc1)c1ccccc1Cl ZINC000001517784 570267588 /nfs/dbraw/zinc/26/75/88/570267588.db2.gz BZBSISQTOSFJIC-NTEUORMPSA-N -1 1 375.858 4.048 50 10 GICAMM Cc1cccc(Nc2nnc(SCC(=O)c3ccc([O-])c(O)c3)s2)c1C ZINC000006650349 204187570 /nfs/dbraw/zinc/18/75/70/204187570.db2.gz YWSJZBOZPGUSEM-UHFFFAOYSA-N -1 1 387.486 4.285 50 10 GICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000000975335 570232605 /nfs/dbraw/zinc/23/26/05/570232605.db2.gz KITMBFVXUBXQIS-SXGWCWSVSA-N -1 1 391.901 4.416 50 10 GICAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)coc21 ZINC000020357682 570253130 /nfs/dbraw/zinc/25/31/30/570253130.db2.gz KKHVLRNNVOFIQV-UHFFFAOYSA-N -1 1 390.233 4.115 50 10 GICAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(N(C)CCC(C)C)cc3)C2=O)cc1C ZINC000000666609 570287822 /nfs/dbraw/zinc/28/78/22/570287822.db2.gz GLHLDPSTPBUJLY-PXLXIMEGSA-N -1 1 391.515 4.247 50 10 GICAMM Cc1ccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1C ZINC000013940729 570806994 /nfs/dbraw/zinc/80/69/94/570806994.db2.gz MDDARPUAORJHCN-LDADJPATSA-N -1 1 385.510 4.250 50 10 GICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc(Cl)c1 ZINC000015055764 570874182 /nfs/dbraw/zinc/87/41/82/570874182.db2.gz HJJFFYXHZQVDLF-SXGWCWSVSA-N -1 1 391.901 4.416 50 10 GICAMM Cc1ccc(C2=NC(=O)/C(=C\c3cc(Br)c([O-])cc3O)S2)cc1 ZINC000211040638 570905857 /nfs/dbraw/zinc/90/58/57/570905857.db2.gz REQMBFPJTMKXQB-VIZOYTHASA-N -1 1 390.258 4.230 50 10 GICAMM CCCN(CCC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1 ZINC000004063520 204025662 /nfs/dbraw/zinc/02/56/62/204025662.db2.gz ASULKLMNSDTZOI-PGMHBOJBSA-N -1 1 377.488 4.083 50 10 GICAMM Cc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009234365 204303161 /nfs/dbraw/zinc/30/31/61/204303161.db2.gz QXZPRFRAIIKUQF-DEDYPNTBSA-N -1 1 391.858 4.209 50 10 GICAMM O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc([O-])c(O)c1 ZINC000010015036 204329471 /nfs/dbraw/zinc/32/94/71/204329471.db2.gz COAZTYMJWRKBQC-UHFFFAOYSA-N -1 1 399.472 4.430 50 10 GICAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccc(Cl)cc1 ZINC000001024257 570747126 /nfs/dbraw/zinc/74/71/26/570747126.db2.gz HAKWHYMIVPBZFS-SXGWCWSVSA-N -1 1 391.901 4.416 50 10 GICAMM CCc1cc2c(=O)c(Oc3ccccc3[N+](=O)[O-])c(C)oc2c(CN(C)C)c1[O-] ZINC000003180668 817420268 /nfs/dbraw/zinc/42/02/68/817420268.db2.gz JOFIRGZNOZARAI-UHFFFAOYSA-N -1 1 398.415 4.132 50 10 GICAMM O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1)c1ccccc1 ZINC000001107744 570242388 /nfs/dbraw/zinc/24/23/88/570242388.db2.gz XQDZKWGLVPNGRB-UHFFFAOYSA-N -1 1 382.634 4.127 50 10 GICAMM CN(Cc1ccc(Cl)cc1Cl)Cc1cc(=O)oc2cc([O-])c(O)cc12 ZINC000012851994 570266264 /nfs/dbraw/zinc/26/62/64/570266264.db2.gz NLHZYSQSCKYCQT-UHFFFAOYSA-N -1 1 380.227 4.143 50 10 GICAMM CCc1c(C)c2ccc([O-])c(CN(C)c3ccc(OC)cc3OC)c2oc1=O ZINC000015834013 570271037 /nfs/dbraw/zinc/27/10/37/570271037.db2.gz YDHCGJZTCHAQCF-UHFFFAOYSA-N -1 1 383.444 4.023 50 10 GICAMM CC(C)c1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)C)c1O ZINC000002883559 570315962 /nfs/dbraw/zinc/31/59/62/570315962.db2.gz KDRMLWPXAPLFRO-UHFFFAOYSA-N -1 1 378.450 4.348 50 10 GICAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1ccc(F)cc1F ZINC000013882303 570798587 /nfs/dbraw/zinc/79/85/87/570798587.db2.gz HZUBJZJUTLPSPC-APSNUPSMSA-N -1 1 393.436 4.041 50 10 GICAMM Cc1cc(C)cc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000015800698 570905115 /nfs/dbraw/zinc/90/51/15/570905115.db2.gz YKDRUSYVUKNGHR-PDGQHHTCSA-N -1 1 385.510 4.250 50 10 GICAMM O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc(O)c4ccccc34)c3cccc1c23 ZINC000002494771 817391440 /nfs/dbraw/zinc/39/14/40/817391440.db2.gz HPQFRSUJNLKMGN-UHFFFAOYSA-N -1 1 390.420 4.065 50 10 GICAMM CCCCN1C(=O)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)[N-]C1=S ZINC000009009464 204296470 /nfs/dbraw/zinc/29/64/70/204296470.db2.gz AEEMGKRZJKZPGD-UYRXBGFRSA-N -1 1 395.528 4.241 50 10 GICAMM CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)cc1 ZINC000013549081 205888397 /nfs/dbraw/zinc/88/83/97/205888397.db2.gz LFKAEDWEIQIAOF-WQRHYEAKSA-N -1 1 398.260 4.370 50 10 GICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000001207799 570258133 /nfs/dbraw/zinc/25/81/33/570258133.db2.gz SRFIBVCXYDJMPB-RIYZIHGNSA-N -1 1 377.263 4.181 50 10 GICAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)ccc1Cl ZINC000101112819 570814099 /nfs/dbraw/zinc/81/40/99/570814099.db2.gz AXYJJTWNZMMXTO-WOJGMQOQSA-N -1 1 397.862 4.462 50 10 GICAMM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(CCCC)C3=O)ccc21 ZINC000002373523 817386021 /nfs/dbraw/zinc/38/60/21/817386021.db2.gz ZTOWDRLYCRYRLD-SAPNQHFASA-N -1 1 385.533 4.116 50 10 GICAMM O=C1[N-]C(=S)S/C1=C/c1cn(CCOc2ccccc2)c2ccccc12 ZINC000001251095 206369933 /nfs/dbraw/zinc/36/99/33/206369933.db2.gz QFAQZZLXKPSCKT-LDADJPATSA-N -1 1 380.494 4.209 50 10 GICAMM O=C(c1cccs1)N1N=C(c2cccs2)C[C@@H]1c1ccc([N+](=O)[O-])cc1[O-] ZINC000009579649 221086696 /nfs/dbraw/zinc/08/66/96/221086696.db2.gz YQVPNVUQVQYQLT-CQSZACIVSA-N -1 1 399.453 4.415 50 10 GICAMM Cc1ccccc1NC(=O)c1cc2ccccc2c(CN2CCO[C@@H](C)C2)c1[O-] ZINC000012890005 570285934 /nfs/dbraw/zinc/28/59/34/570285934.db2.gz RWTWZGHGISOKQM-KRWDZBQOSA-N -1 1 390.483 4.327 50 10 GICAMM CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)n1 ZINC000006313749 570376448 /nfs/dbraw/zinc/37/64/48/570376448.db2.gz PJDJCUXCXMDQAP-UHFFFAOYSA-N -1 1 381.501 4.105 50 10 GICAMM Cc1ccc(C2=NC(=O)/C(=C/c3cc(O)c([O-])c(Br)c3)S2)cc1 ZINC000005102135 570429156 /nfs/dbraw/zinc/42/91/56/570429156.db2.gz MUQKQSJCEVWZCU-ZSOIEALJSA-N -1 1 390.258 4.230 50 10 GICAMM O=C1[N-]C(=S)S/C1=C\c1cn(CCOc2ccccc2F)c2ccccc12 ZINC000012360213 570645781 /nfs/dbraw/zinc/64/57/81/570645781.db2.gz YVGUMJSMPSTYOR-WQRHYEAKSA-N -1 1 398.484 4.348 50 10 GICAMM O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000012604668 570690117 /nfs/dbraw/zinc/69/01/17/570690117.db2.gz ZQYBBLCXKLDTNY-YBEGLDIGSA-N -1 1 381.457 4.167 50 10 GICAMM CCN1C(=O)C(=Cc2c3ccccc3[nH]c2-c2ccccc2)C(=O)[N-]C1=S ZINC000017015957 570937001 /nfs/dbraw/zinc/93/70/01/570937001.db2.gz STNLLAJXIDBUTL-FOWTUZBSSA-N -1 1 375.453 4.322 50 10 GICAMM Cc1sc2ncnc(SCc3cc(=O)oc4cc([O-])c(O)cc34)c2c1C ZINC000003279127 817431341 /nfs/dbraw/zinc/43/13/41/817431341.db2.gz BXBNYHFVIQGECU-UHFFFAOYSA-N -1 1 386.454 4.118 50 10 GICAMM O=C1[N-]C(=S)S/C1=C\c1cccc(OCCOc2ccccc2Cl)c1 ZINC000015800352 207062741 /nfs/dbraw/zinc/06/27/41/207062741.db2.gz QWEUQZVZOOGYFO-WJDWOHSUSA-N -1 1 391.901 4.287 50 10 GICAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000005616789 570670518 /nfs/dbraw/zinc/67/05/18/570670518.db2.gz RFODPLNGTHYCKE-PXLXIMEGSA-N -1 1 393.446 4.151 50 10 GICAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)ccc1Cl ZINC000101113899 570814091 /nfs/dbraw/zinc/81/40/91/570814091.db2.gz JEBIMMJOUTZHSJ-GZTJUZNOSA-N -1 1 383.835 4.154 50 10 GICAMM COC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc4ccccc43)c2=O)cc1 ZINC000101114291 570814589 /nfs/dbraw/zinc/81/45/89/570814589.db2.gz DHIQBPSUBBPUBL-XSFVSMFZSA-N -1 1 385.423 4.345 50 10 GICAMM Cc1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1C ZINC000004549669 570860890 /nfs/dbraw/zinc/86/08/90/570860890.db2.gz MXZXJXQWHUCHTD-PDGQHHTCSA-N -1 1 385.510 4.250 50 10 GICAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000002801638 817402049 /nfs/dbraw/zinc/40/20/49/817402049.db2.gz YUZYHESLAVYEMF-BOPFTXTBSA-N -1 1 399.493 4.102 50 10 GICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000001099960 206352216 /nfs/dbraw/zinc/35/22/16/206352216.db2.gz VCDNQVBJWWSZOS-ZSOIEALJSA-N -1 1 393.331 4.345 50 10 GICAMM C[C@H](COc1ccccc1)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000001180843 206363587 /nfs/dbraw/zinc/36/35/87/206363587.db2.gz MYVXVSGTKLSJEO-XWAFYUISSA-N -1 1 385.510 4.269 50 10 GICAMM Cc1ccc(C)c(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000015800321 207061961 /nfs/dbraw/zinc/06/19/61/207061961.db2.gz WUWHKPHNCLJNLH-PDGQHHTCSA-N -1 1 385.510 4.250 50 10 GICAMM Cc1ccc(OCCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000002852044 570309096 /nfs/dbraw/zinc/30/90/96/570309096.db2.gz LVTNFRBFFDRXAT-QGOAFFKASA-N -1 1 385.510 4.332 50 10 GICAMM O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1ccc([O-])c(O)c1 ZINC000005156132 570434156 /nfs/dbraw/zinc/43/41/56/570434156.db2.gz BLJJFMFCMBUSEH-UHFFFAOYSA-N -1 1 394.474 4.189 50 10 GICAMM CCN(CC)C(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000101114363 570814363 /nfs/dbraw/zinc/81/43/63/570814363.db2.gz BSILNMPTAPLBIL-RCCKNPSSSA-N -1 1 390.487 4.196 50 10 GICAMM O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccc([O-])c(O)c1 ZINC000044867303 570978657 /nfs/dbraw/zinc/97/86/57/570978657.db2.gz JGNKJEGONKDNLK-UHFFFAOYSA-N -1 1 396.346 4.142 50 10 GICAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)ccc1Cl ZINC000005601303 570448454 /nfs/dbraw/zinc/44/84/54/570448454.db2.gz JEBIMMJOUTZHSJ-BOPFTXTBSA-N -1 1 383.835 4.154 50 10 GICAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccccc1Cl ZINC000005165844 570484963 /nfs/dbraw/zinc/48/49/63/570484963.db2.gz BUYSOKSZHXKVLC-CXUHLZMHSA-N -1 1 391.901 4.416 50 10 GICAMM CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2c(CN(C)C)c1[O-] ZINC000000934361 570727398 /nfs/dbraw/zinc/72/73/98/570727398.db2.gz NVCXJOMKWUGCGR-UHFFFAOYSA-N -1 1 395.455 4.217 50 10 GICAMM Cc1cccc(OCCCOc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000004677101 570823287 /nfs/dbraw/zinc/82/32/87/570823287.db2.gz VBNCFLDSXAGXJT-AQTBWJFISA-N -1 1 385.510 4.332 50 10 GICAMM O=C1N=C(NC2CCCCC2)SC1=Cc1ccc([O-])c(Br)c1 ZINC000032790806 206256444 /nfs/dbraw/zinc/25/64/44/206256444.db2.gz NGKBZAOVEKDTAM-ZROIWOOFSA-N -1 1 381.295 4.047 50 10 GICAMM Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1F ZINC000016805335 207078960 /nfs/dbraw/zinc/07/89/60/207078960.db2.gz OJZSMSGONYBLAK-YVLHZVERSA-N -1 1 395.484 4.476 50 10 GICAMM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN(C)C)c2oc1C(F)(F)F ZINC000019790365 207160723 /nfs/dbraw/zinc/16/07/23/207160723.db2.gz FEEBAKPAZARPPP-UHFFFAOYSA-N -1 1 393.361 4.255 50 10 GICAMM 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Cn1cc(C=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21 ZINC000001244331 209317814 /nfs/dbraw/zinc/31/78/14/209317814.db2.gz ZQUFHMKGEVUVRS-AQTBWJFISA-N -1 1 393.512 4.107 50 10 GICAMM Cc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000000954517 209284004 /nfs/dbraw/zinc/28/40/04/209284004.db2.gz FQTGOEJHXNRRRC-KGENOOAVSA-N -1 1 385.467 4.172 50 10 GICAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc21 ZINC000019884542 210304474 /nfs/dbraw/zinc/30/44/74/210304474.db2.gz LGWRSWAGVAZZHP-UHFFFAOYSA-N -1 1 381.325 4.385 50 10 GICAMM O=C(NCc1ccc(N2CCSCC2)cc1)c1cc2ccccc2cc1[O-] ZINC000069529668 136165272 /nfs/dbraw/zinc/16/52/72/136165272.db2.gz SMANDCIZEMPCAS-UHFFFAOYSA-N -1 1 378.497 4.029 50 10 GICAMM CC(C)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)C)c1O ZINC000004148284 570359790 /nfs/dbraw/zinc/35/97/90/570359790.db2.gz DPIDZKTWCWLXCL-UHFFFAOYSA-N -1 1 378.450 4.348 50 10 GICAMM Cc1c(Cl)c(O)c(C(C)C)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004284246 570365756 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GICAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000015011580 210142479 /nfs/dbraw/zinc/14/24/79/210142479.db2.gz KITMBFVXUBXQIS-CXUHLZMHSA-N -1 1 391.901 4.416 50 10 GICAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1 ZINC000000997278 209287990 /nfs/dbraw/zinc/28/79/90/209287990.db2.gz UESDVULPXDTZTF-OQLLNIDSSA-N -1 1 391.901 4.416 50 10 GICAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1-c1ccc(Br)cc1 ZINC000008992203 221067775 /nfs/dbraw/zinc/06/77/75/221067775.db2.gz GERDJXGAJHGETK-UHFFFAOYSA-N -1 1 388.261 4.298 50 10 GICAMM Cc1cccc(OCCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1 ZINC000002863929 570312390 /nfs/dbraw/zinc/31/23/90/570312390.db2.gz GNDNAWNNIXBRGB-QGOAFFKASA-N -1 1 385.510 4.332 50 10 GICAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1C ZINC000005518374 570622420 /nfs/dbraw/zinc/62/24/20/570622420.db2.gz QLAIJYSQJCYCOK-HZHRSRAPSA-N -1 1 398.462 4.344 50 10 GICAMM [O-]c1c(Br)cc(Br)cc1CNc1nc2ccccc2[nH]1 ZINC000001296283 817376413 /nfs/dbraw/zinc/37/64/13/817376413.db2.gz HJMQKKGEGHMNPT-UHFFFAOYSA-N -1 1 397.070 4.406 50 10 GICAMM O=C(CSc1nc2cc(Cl)c3cccnc3c2o1)c1ccc([O-])c(O)c1 ZINC000015109193 210154014 /nfs/dbraw/zinc/15/40/14/210154014.db2.gz GSWVBJOPBFJOAQ-UHFFFAOYSA-N -1 1 386.816 4.416 50 10 GICAMM CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN(C)C)c1[O-] ZINC000000848451 209227143 /nfs/dbraw/zinc/22/71/43/209227143.db2.gz YJHWRYXCENIEEY-UHFFFAOYSA-N -1 1 380.469 4.399 50 10 GICAMM O=S(=O)([N-]c1ccc(O)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095950213 211285937 /nfs/dbraw/zinc/28/59/37/211285937.db2.gz UZWAZKUCPCNWLE-UHFFFAOYSA-N -1 1 385.285 4.231 50 10 GICAMM CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccc(Cl)cc1 ZINC000001269737 570260167 /nfs/dbraw/zinc/26/01/67/570260167.db2.gz AVLBVROSKDFCEM-UHFFFAOYSA-N -1 1 389.864 4.005 50 10 GICAMM CCCCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000004982557 570421243 /nfs/dbraw/zinc/42/12/43/570421243.db2.gz VKLNPGXPYLSLBH-HMMYKYKNSA-N -1 1 377.444 4.362 50 10 GICAMM Cc1ccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1C 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/nfs/dbraw/zinc/21/84/30/221218430.db2.gz IIDSVRMPXVCXNG-BOPFTXTBSA-N -1 1 377.494 4.337 50 10 GICAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc21 ZINC000019885028 570227681 /nfs/dbraw/zinc/22/76/81/570227681.db2.gz NKUYCEZLNMRXCW-UHFFFAOYSA-N -1 1 379.334 4.371 50 10 GICAMM O=C1[N-]C(=S)S/C1=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000012540203 570678640 /nfs/dbraw/zinc/67/86/40/570678640.db2.gz IOQXKEUHRAJUEP-ZSOIEALJSA-N -1 1 376.390 4.015 50 10 GICAMM Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=C1SC(=S)[N-]C1=O ZINC000009515362 221084516 /nfs/dbraw/zinc/08/45/16/221084516.db2.gz UBJUXPNWAYGVPL-SDQBBNPISA-N -1 1 384.313 4.035 50 10 GICAMM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100371535 570271461 /nfs/dbraw/zinc/27/14/61/570271461.db2.gz PYVRTTHQRUCCBV-GXDHUFHOSA-N -1 1 383.389 4.022 50 10 GICAMM Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(Cl)c1O ZINC000004284252 817516548 /nfs/dbraw/zinc/51/65/48/817516548.db2.gz LBZGIAYVWYWUCZ-UHFFFAOYSA-N -1 1 384.841 4.186 50 10 GICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000001116220 212219135 /nfs/dbraw/zinc/21/91/35/212219135.db2.gz HOIOXOBHLUHDFC-OVCLIPMQSA-N -1 1 391.290 4.489 50 10 GICAMM Cc1c(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(-c2ccccc2)n1-c1ccccc1 ZINC000008742573 221054478 /nfs/dbraw/zinc/05/44/78/221054478.db2.gz JQVWGNNQNKIWHF-UHFFFAOYSA-N -1 1 387.464 4.207 50 10 GICAMM Cc1c(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(-c2ccccc2)n1-c1ccccc1 ZINC000008742573 221054481 /nfs/dbraw/zinc/05/44/81/221054481.db2.gz JQVWGNNQNKIWHF-UHFFFAOYSA-N -1 1 387.464 4.207 50 10 GICAMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)cc(-c2ccccc2)n1-c1ccccc1 ZINC000008742573 221054488 /nfs/dbraw/zinc/05/44/88/221054488.db2.gz JQVWGNNQNKIWHF-UHFFFAOYSA-N -1 1 387.464 4.207 50 10 GICAMM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N([C@H](C)CC)C3=O)ccc21 ZINC000005051449 570406523 /nfs/dbraw/zinc/40/65/23/570406523.db2.gz QOCDRKFXCIVXOI-INQVIGDZSA-N -1 1 385.533 4.115 50 10 GICAMM CCc1cc2c(ncnc2SCc2cc(=O)oc3cc([O-])c(O)cc23)s1 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