smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3c(F)cccc3Cl)C2)cc1 ZINC000020846402 195229946 /nfs/dbraw/zinc/22/99/46/195229946.db2.gz KQYGHMYNMKRKHA-QGZVFWFLSA-N -1 0 467.906 3.393 40 0 JGABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 ZINC000058961898 195386594 /nfs/dbraw/zinc/38/65/94/195386594.db2.gz LYBOMOJJRFNQOP-UHFFFAOYSA-N -1 0 457.533 3.198 40 0 JGABRM CN1C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464104 524008575 /nfs/dbraw/zinc/00/85/75/524008575.db2.gz RYNRQVQDLJYNJX-ZFWWWQNUSA-N -1 0 470.448 3.388 40 0 biogenic,in-vitro JGABRM Cc1cccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])c1 ZINC000016349804 524718036 /nfs/dbraw/zinc/71/80/36/524718036.db2.gz WLUANNRMDBLGIC-UHFFFAOYSA-N -1 0 470.288 3.190 40 0 JGABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)ccc1N1CCCC1=O ZINC000044880194 525423214 /nfs/dbraw/zinc/42/32/14/525423214.db2.gz NEIZNNWENZEBMX-UHFFFAOYSA-N -1 0 464.547 3.248 40 0 JGABRM C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)[O-])c3nc(NC(=O)COc4ccccc4)sc3C[C@H]12 ZINC000004222296 525856404 /nfs/dbraw/zinc/85/64/04/525856404.db2.gz SJXZDJLOKGERDU-FJPMOXAOSA-N -1 0 474.579 3.051 40 0 biogenic,in-vitro JGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 ZINC000020479366 526336293 /nfs/dbraw/zinc/33/62/93/526336293.db2.gz QNIOXNSYJPDZRM-PDWMJMLSSA-N -1 0 451.548 3.413 40 0 JGABRM O=S(=O)([N-]S(=O)(=O)c1ccc(Br)cc1)c1nnc(-c2ccccc2Cl)s1 ZINC000016450657 527234457 /nfs/dbraw/zinc/23/44/57/527234457.db2.gz CTURTOVAPJKOML-UHFFFAOYSA-N -1 0 494.801 3.288 40 0 JGABRM O=C([O-])c1cc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)ccc1O ZINC000001085929 553905852 /nfs/dbraw/zinc/90/58/52/553905852.db2.gz POFMPDDIXOFLLM-APSNUPSMSA-N -1 0 484.287 3.278 40 0 JGABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000005706814 554492869 /nfs/dbraw/zinc/49/28/69/554492869.db2.gz PGOQBJBMASKTEL-PKTZIBPZSA-N -1 0 462.502 3.042 40 0 JGABRM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 ZINC000008810104 554689408 /nfs/dbraw/zinc/68/94/08/554689408.db2.gz JQXFEYQQZQDBHC-UHFFFAOYSA-N -1 0 483.930 3.180 40 0 JGABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1c(OC)cccc1OC ZINC000009142369 554935438 /nfs/dbraw/zinc/93/54/38/554935438.db2.gz XNYZKBXXWLEVFS-UHFFFAOYSA-N -1 0 457.581 3.408 40 0 JGABRM COc1ccccc1N1CCN(c2cnn(C34C[C@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)[O-])c(=O)c2Cl)CC1 ZINC000009232666 555004944 /nfs/dbraw/zinc/00/49/44/555004944.db2.gz SJUBZRRWKODFGS-ZZYSFQFISA-N -1 0 499.011 3.468 40 0 JGABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)[O-] ZINC000009235249 555009184 /nfs/dbraw/zinc/00/91/84/555009184.db2.gz QTIFWXUSCQXUPZ-REZTVBANSA-N -1 0 478.429 3.112 40 0 JGABRM Cc1cc(I)ccc1NC(=O)CSc1nc2[nH]c(=O)cc([O-])c2s1 ZINC000013568697 555507154 /nfs/dbraw/zinc/50/71/54/555507154.db2.gz QGGNSJDXVDOTMW-UHFFFAOYSA-N -1 0 473.317 3.334 40 0 JGABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1 ZINC000013585971 555524236 /nfs/dbraw/zinc/52/42/36/555524236.db2.gz YOBAZCUXEVUBMC-UHFFFAOYSA-N -1 0 462.549 3.319 40 0 JGABRM O=C([O-])c1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000019950209 555566863 /nfs/dbraw/zinc/56/68/63/555566863.db2.gz OLQAMZFIIPDVAE-ZVHZXABRSA-N -1 0 471.922 3.384 40 0 JGABRM CN(C)c1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000009973061 555573535 /nfs/dbraw/zinc/57/35/35/555573535.db2.gz YXKCYMVYDOAVDC-FGZHOGPDSA-N -1 0 476.485 3.227 40 0 JGABRM Cc1cccc(C(=O)O[C@@H](C(=O)Nc2ccncc2)[C@H](OC(=O)c2cccc(C)c2)C(=O)[O-])c1 ZINC000009973797 555575226 /nfs/dbraw/zinc/57/52/26/555575226.db2.gz UAZNVBLAJWTORR-RTWAWAEBSA-N -1 0 462.458 3.173 40 0 JGABRM Cc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccncc2)c1 ZINC000009973796 555575319 /nfs/dbraw/zinc/57/53/19/555575319.db2.gz UAZNVBLAJWTORR-SFTDATJTSA-N -1 0 462.458 3.173 40 0 JGABRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000009974054 555576742 /nfs/dbraw/zinc/57/67/42/555576742.db2.gz PODPFWODSMTNQQ-LEWJYISDSA-N -1 0 492.440 3.378 40 0 JGABRM Cc1ccc(C(=O)O[C@@H](C(=O)NCc2ccco2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000009974036 555576794 /nfs/dbraw/zinc/57/67/94/555576794.db2.gz OCKBGKPLDLSTIU-RTWAWAEBSA-N -1 0 465.458 3.048 40 0 JGABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccnc2)cc1 ZINC000009974104 555577043 /nfs/dbraw/zinc/57/70/43/555577043.db2.gz ADOBPGRNGWXOKE-LEWJYISDSA-N -1 0 462.458 3.173 40 0 JGABRM N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000009974190 555577573 /nfs/dbraw/zinc/57/75/73/555577573.db2.gz YDWRXJCFUMRTDE-LEWJYISDSA-N -1 0 458.426 3.033 40 0 JGABRM O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000010055010 555607919 /nfs/dbraw/zinc/60/79/19/555607919.db2.gz SIHMGYLPSYDDRK-UHFFFAOYSA-N -1 0 485.587 3.236 40 0 JGABRM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000013749277 555608005 /nfs/dbraw/zinc/60/80/05/555608005.db2.gz JUMCWXATNOIGLB-FUDKSRODSA-N -1 0 474.469 3.453 40 0 JGABRM CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000020042403 555614447 /nfs/dbraw/zinc/61/44/47/555614447.db2.gz WAMWGXZHQWEXAP-FQEVSTJZSA-N -1 0 456.524 3.391 40 0 JGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)n1 ZINC000020042783 555614791 /nfs/dbraw/zinc/61/47/91/555614791.db2.gz KJYWOLBDVJQXOT-UHFFFAOYSA-N -1 0 477.340 3.366 40 0 JGABRM Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000014154540 555711813 /nfs/dbraw/zinc/71/18/13/555711813.db2.gz ZKCRPJCVMIUOJK-UHFFFAOYSA-N -1 0 459.549 3.420 40 0 JGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117526 556247213 /nfs/dbraw/zinc/24/72/13/556247213.db2.gz XFRDYDIGIXOEPE-MRXNPFEDSA-N -1 0 491.635 3.210 40 0 JGABRM CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000030758952 556374211 /nfs/dbraw/zinc/37/42/11/556374211.db2.gz VCBACMSWCWGGFX-FQEVSTJZSA-N -1 0 488.591 3.066 40 0 JGABRM COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000032598040 556449726 /nfs/dbraw/zinc/44/97/26/556449726.db2.gz YSBCLFLEMBLNGQ-SBUREZEXSA-N -1 0 482.539 3.331 40 0 JGABRM O=C([O-])CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 ZINC000096111760 560061244 /nfs/dbraw/zinc/06/12/44/560061244.db2.gz PTZWAPYGMVPNOK-WMZOPIPTSA-N -1 0 478.423 3.345 40 0 biogenic,in-vitro JGABRM C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@H](C)C(=O)[O-] ZINC000034696613 569647496 /nfs/dbraw/zinc/64/74/96/569647496.db2.gz BKKDZEFDBWLRRV-JVVDOCDTSA-N -1 0 498.488 3.138 40 0 JGABRM O=C([O-])COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 ZINC000072266311 569701205 /nfs/dbraw/zinc/70/12/05/569701205.db2.gz MFFBXYNKZHTCEY-UHFFFAOYSA-N -1 0 478.530 3.122 40 0 investigational JGABRM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000085345450 569709802 /nfs/dbraw/zinc/70/98/02/569709802.db2.gz BHTRKEVKTKCXOH-UECNIYKESA-N -1 0 499.714 3.397 40 0 JGABRM Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cc(Br)ccc1O ZINC000038187578 569800513 /nfs/dbraw/zinc/80/05/13/569800513.db2.gz ZJVQPWIGCNBMIF-UHFFFAOYSA-N -1 0 463.313 3.379 40 0 JGABRM Cc1ccc2nc([N-]S(=O)(=O)c3ccc(-n4ccc5c(cnc6ncnn65)c4=O)cc3)sc2c1 ZINC000038784106 569807936 /nfs/dbraw/zinc/80/79/36/569807936.db2.gz ZHBFPFBWTWHKIV-UHFFFAOYSA-N -1 0 489.542 3.147 40 0 JGABRM COCc1nn2c(nnc3c2ccn([C@H](Cc2ccccc2)C(=O)[O-])c3=O)c1-c1ccccc1 ZINC000040391220 569825297 /nfs/dbraw/zinc/82/52/97/569825297.db2.gz ZOGHUPXZMXEYIQ-HXUWFJFHSA-N -1 0 455.474 3.121 40 0 JGABRM COCc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040392205 569825364 /nfs/dbraw/zinc/82/53/64/569825364.db2.gz VAXVOHLQAOHMQY-FQEVSTJZSA-N -1 0 473.464 3.260 40 0 JGABRM COc1ccc(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000044792405 569839021 /nfs/dbraw/zinc/83/90/21/569839021.db2.gz FJCAJEJJWYJQOT-UHFFFAOYSA-N -1 0 470.503 3.236 40 0 JGABRM Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@@H]32)[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@@H]42)cc1 ZINC000170612535 569872846 /nfs/dbraw/zinc/87/28/46/569872846.db2.gz AWSYITBJHBBDFI-VMTNDDMJSA-N -1 0 484.599 3.083 40 0 JGABRM O=C([O-])COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Cl ZINC000205853347 569874449 /nfs/dbraw/zinc/87/44/49/569874449.db2.gz QRPBPNNEEHAQQL-NTUHNPAUSA-N -1 0 459.307 3.116 40 0 JGABRM COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)NCc2ccco2)cc1OC ZINC000217494573 569880126 /nfs/dbraw/zinc/88/01/26/569880126.db2.gz ZQMOJPMVIGYETO-UHFFFAOYSA-N -1 0 460.508 3.128 40 0 JGABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2NCCCOC(C)C)cc1OC ZINC000217491558 569880130 /nfs/dbraw/zinc/88/01/30/569880130.db2.gz MBYFOFUGUSOSMZ-UHFFFAOYSA-N -1 0 480.583 3.150 40 0 JGABRM COc1ccc(CCNc2ccc(S(=O)(=O)NCc3ccco3)cc2C(=O)[O-])cc1OC ZINC000217627690 569880762 /nfs/dbraw/zinc/88/07/62/569880762.db2.gz VCAALGYFBAWBNW-UHFFFAOYSA-N -1 0 460.508 3.128 40 0 JGABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)s1 ZINC000222888401 569893628 /nfs/dbraw/zinc/89/36/28/569893628.db2.gz WFZZWQDZYPGUDW-AWEZNQCLSA-N -1 0 473.580 3.424 40 0 JGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccccc3C(=O)NCc3ccco3)s2)c1 ZINC000223087418 569899026 /nfs/dbraw/zinc/89/90/26/569899026.db2.gz IWJUZONCLPIZGX-UHFFFAOYSA-N -1 0 497.558 3.423 40 0 JGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccccc2F)s1 ZINC000223106802 569899583 /nfs/dbraw/zinc/89/95/83/569899583.db2.gz WNTYLFSRGKEIOZ-UHFFFAOYSA-N -1 0 466.585 3.450 40 0 JGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3nnc(-c4ccccc4)s3)s2)cc1 ZINC000223123173 569900172 /nfs/dbraw/zinc/90/01/72/569900172.db2.gz NDBVVESSAXTPTB-UHFFFAOYSA-N -1 0 458.550 3.418 40 0 JGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cccc(N4CCCC4=O)c3)s2)c1 ZINC000223149056 569901227 /nfs/dbraw/zinc/90/12/27/569901227.db2.gz HGAVWUQLAZQSAE-UHFFFAOYSA-N -1 0 457.537 3.026 40 0 JGABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 ZINC000223196946 569903037 /nfs/dbraw/zinc/90/30/37/569903037.db2.gz IXOQMYJGALGDPG-DNQXCXABSA-N -1 0 491.617 3.265 40 0 JGABRM CC(=O)Nc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000223368156 569909069 /nfs/dbraw/zinc/90/90/69/569909069.db2.gz PBTQLKLHMYNFHL-UHFFFAOYSA-N -1 0 451.917 3.203 40 0 JGABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1NC(=O)C(C)C ZINC000223387999 569909579 /nfs/dbraw/zinc/90/95/79/569909579.db2.gz XPIHAXBOMUATMA-UHFFFAOYSA-N -1 0 477.608 3.276 40 0 JGABRM CC(=O)Nc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000223536023 569914979 /nfs/dbraw/zinc/91/49/79/569914979.db2.gz CNIUOZIGXCRMSY-UHFFFAOYSA-N -1 0 451.917 3.203 40 0 JGABRM 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CN(c1cccc(F)c1)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccccc2Br)CC[C@@H]1O ZINC000257216230 570112983 /nfs/dbraw/zinc/11/29/83/570112983.db2.gz CTQGNDJSLRHUKZ-CCKFTAQKSA-N -1 0 499.402 3.449 40 0 JGABRM CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4ccccc4C(=O)[O-])[C@@H]3C[C@H]21 ZINC000257225496 570115643 /nfs/dbraw/zinc/11/56/43/570115643.db2.gz FGMNNDBPSMKCHT-ZLLBNUPZSA-N -1 0 452.507 3.421 40 0 JGABRM COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409079503 570121091 /nfs/dbraw/zinc/12/10/91/570121091.db2.gz KNTINNCCOHBIAH-AUWJEWJLSA-N -1 0 453.289 3.147 40 0 JGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCCC3=O)C[C@H]21 ZINC000257250696 570123364 /nfs/dbraw/zinc/12/33/64/570123364.db2.gz JNPYUJFOJQGUKR-DCSNJQJVSA-N -1 0 470.566 3.154 40 0 JGABRM Cc1nc([C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)[O-])ccc2=O)sc1CO ZINC000257252423 570123825 /nfs/dbraw/zinc/12/38/25/570123825.db2.gz JUSYFFIROXCRHK-KDOFPFPSSA-N -1 0 463.556 3.040 40 0 JGABRM CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)[O-])c4)[C@@H]3C[C@H]21 ZINC000257288500 570135109 /nfs/dbraw/zinc/13/51/09/570135109.db2.gz PUKHOBBDNGCPCF-DBQGFPOUSA-N -1 0 453.491 3.388 40 0 JGABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC ZINC000409129253 570139438 /nfs/dbraw/zinc/13/94/38/570139438.db2.gz FWGZKONKOUQGES-KPKJPENVSA-N -1 0 477.276 3.210 40 0 JGABRM Cc1nc([C@@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)[O-])ccc2=O)sc1CO ZINC000257308161 570140876 /nfs/dbraw/zinc/14/08/76/570140876.db2.gz TVRCJPUETIHRMZ-CRAIPNDOSA-N -1 0 463.556 3.183 40 0 JGABRM CCOC(=O)[C@]12C[C@H]3[C@H](O[C@H]1CCN(C(=O)CCCC(=O)[O-])C2)c1cc(OC)ccc1OC3(C)C ZINC000257309340 570141143 /nfs/dbraw/zinc/14/11/43/570141143.db2.gz UAOMGQKEBBIESQ-KMUUZFRCSA-N -1 0 489.565 3.349 40 0 JGABRM CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)[O-])[C@H]3C[C@@H]21 ZINC000257309680 570141330 /nfs/dbraw/zinc/14/13/30/570141330.db2.gz UBXJWOLMKSEZGC-MBXLBGHASA-N -1 0 453.491 3.388 40 0 JGABRM COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1OCC(=O)[O-] ZINC000409176613 570157173 /nfs/dbraw/zinc/15/71/73/570157173.db2.gz SOVBBDOTYDWDKS-VCHYOVAHSA-N -1 0 470.503 3.450 40 0 JGABRM CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1ccccc1OCC(=O)[O-] ZINC000261363621 570168079 /nfs/dbraw/zinc/16/80/79/570168079.db2.gz UJUFOUIOICBJEY-QGZVFWFLSA-O -1 0 476.332 3.057 40 0 JGABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)[O-])C2=O)cc1 ZINC000409226300 570175935 /nfs/dbraw/zinc/17/59/35/570175935.db2.gz MSQWHGVWXFAQPU-NCUBORBFSA-N -1 0 486.502 3.231 40 0 JGABRM O=C([O-])CNc1nc(NCc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328977665 570180233 /nfs/dbraw/zinc/18/02/33/570180233.db2.gz FUNOLBVSHSGTRQ-UHFFFAOYSA-N -1 0 454.355 3.273 40 0 JGABRM COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O ZINC000409238640 570180866 /nfs/dbraw/zinc/18/08/66/570180866.db2.gz KQWHNESHUVHRSP-AUWJEWJLSA-N -1 0 480.702 3.348 40 0 JGABRM COc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)cc(OC)c1 ZINC000329030334 570182315 /nfs/dbraw/zinc/18/23/15/570182315.db2.gz QCXPERMCKAMCPK-UHFFFAOYSA-N -1 0 464.400 3.143 40 0 JGABRM CCOC(=O)c1ccc(NC(=O)C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(OC)cc2)cc1 ZINC000408560578 570200507 /nfs/dbraw/zinc/20/05/07/570200507.db2.gz DLAOEBOVNFWALA-UHFFFAOYSA-N -1 0 479.489 3.066 40 0 JGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccccc1 ZINC000408592375 570209426 /nfs/dbraw/zinc/20/94/26/570209426.db2.gz MGZCKZGWQQGPBP-VIZOYTHASA-N -1 0 461.268 3.014 40 0 JGABRM