smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)NCc1ccco1 ZINC000000883648 551556177 /nfs/dbraw/zinc/55/61/77/551556177.db2.gz ROACLNAPZNVPCH-CIAFOILYSA-N 0 1 518.982 4.035 40 10 KICBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(N4CCOCC4)c(Br)c3)c2C)C1=O ZINC000005947674 552515760 /nfs/dbraw/zinc/51/57/60/552515760.db2.gz PTVYKZSDJUVMOW-LDADJPATSA-N 0 1 501.381 4.015 40 10 KICBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000006456962 552589992 /nfs/dbraw/zinc/58/99/92/552589992.db2.gz ALGMYQCLSIXBDQ-WQRHYEAKSA-N 0 1 525.340 4.376 40 10 KICBMN O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000008819998 553154973 /nfs/dbraw/zinc/15/49/73/553154973.db2.gz KEABIKBLOTYVIV-JAIQZWGSSA-N 0 1 515.569 4.429 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009271 553199300 /nfs/dbraw/zinc/19/93/00/553199300.db2.gz LJXNRCKOTYLNFS-GSTLAZBSSA-N 0 1 509.518 4.166 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009272 553199214 /nfs/dbraw/zinc/19/92/14/553199214.db2.gz LJXNRCKOTYLNFS-NANFOGFDSA-N 0 1 509.518 4.166 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009274 553199227 /nfs/dbraw/zinc/19/92/27/553199227.db2.gz LJXNRCKOTYLNFS-DAMQTCOWSA-N 0 1 509.518 4.166 40 10 KICBMN CC[C@@H](C)Oc1c(I)cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000009259660 553228034 /nfs/dbraw/zinc/22/80/34/553228034.db2.gz WFMZYPVYKOFOAX-YDRQLGOLSA-N 0 1 526.371 4.272 40 10 KICBMN CC[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000009259662 553228025 /nfs/dbraw/zinc/22/80/25/553228025.db2.gz WFMZYPVYKOFOAX-ATTDUZETSA-N 0 1 526.371 4.272 40 10 KICBMN O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000009404266 553255736 /nfs/dbraw/zinc/25/57/36/553255736.db2.gz PFMPHFOYPHRGKW-SXGWCWSVSA-N 0 1 508.375 4.293 40 10 KICBMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)ccc1Cl ZINC000010112151 553328726 /nfs/dbraw/zinc/32/87/26/553328726.db2.gz RHLJHPUSRAEOCK-UHFFFAOYSA-N 0 1 500.020 4.216 40 10 KICBMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)ccc2Cl)cc1 ZINC000010112152 553328735 /nfs/dbraw/zinc/32/87/35/553328735.db2.gz BOIGFRJPSPETPO-UHFFFAOYSA-N 0 1 500.020 4.216 40 10 KICBMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)ccc2Cl)c1 ZINC000013668740 553481050 /nfs/dbraw/zinc/48/10/50/553481050.db2.gz JLZILFWYVZURQE-UHFFFAOYSA-N 0 1 500.020 4.216 40 10 KICBMN C[C@@H](N1C(=O)NC(=O)/C(=C\c2cc3c(cc2Br)OCO3)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576058 553568446 /nfs/dbraw/zinc/56/84/46/553568446.db2.gz JQAVWIXITCNQEF-DERCLCGGSA-N 0 1 501.377 4.245 40 10 KICBMN C[C@H](N1C(=O)NC(=O)/C(=C\c2cc3c(cc2Br)OCO3)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576060 553568502 /nfs/dbraw/zinc/56/85/02/553568502.db2.gz JQAVWIXITCNQEF-PKBCWMSCSA-N 0 1 501.377 4.245 40 10 KICBMN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000016682818 553572713 /nfs/dbraw/zinc/57/27/13/553572713.db2.gz RCIDXJWMOCQECE-AUWJEWJLSA-N 0 1 513.786 4.420 40 10 KICBMN CCCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)NN(c2ccc(I)cc2)C1=O ZINC000032109816 553863577 /nfs/dbraw/zinc/86/35/77/553863577.db2.gz BALHLOQIHDBXSR-ZHZULCJRSA-N 0 1 519.383 4.388 40 10 KICBMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(Br)c(Br)c1O ZINC000038177179 554273902 /nfs/dbraw/zinc/27/39/02/554273902.db2.gz XLZNPCCVLUXRQG-BJMVGYQFSA-N 0 1 500.099 4.021 40 10 KICBMN CCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21 ZINC000059087168 554372144 /nfs/dbraw/zinc/37/21/44/554372144.db2.gz XKCDTPFJIKNCRI-VXLYETTFSA-N 0 1 510.344 4.469 40 10 KICBMN Cc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000059109561 554380955 /nfs/dbraw/zinc/38/09/55/554380955.db2.gz PGPXAGVQZZVYOY-PXLXIMEGSA-N 0 1 521.574 4.474 40 10 KICBMN COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OC ZINC000059135733 554381819 /nfs/dbraw/zinc/38/18/19/554381819.db2.gz BQTHTOFHHBFVFV-YRNVUSSQSA-N 0 1 512.300 4.119 40 10 KICBMN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136027 554382016 /nfs/dbraw/zinc/38/20/16/554382016.db2.gz NBQYWSWRPMKAPA-UKTHLTGXSA-N 0 1 507.337 4.202 40 10 KICBMN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136298 554382309 /nfs/dbraw/zinc/38/23/09/554382309.db2.gz CCWDHQHLIQAKLE-NTEUORMPSA-N 0 1 506.939 4.491 40 10 KICBMN CCOc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1O ZINC000059136310 554382331 /nfs/dbraw/zinc/38/23/31/554382331.db2.gz YXJCTNVBSYOHLP-YRNVUSSQSA-N 0 1 512.300 4.206 40 10 KICBMN CCOC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059136447 554382610 /nfs/dbraw/zinc/38/26/10/554382610.db2.gz ORQKYNIDFOHUPY-GXDHUFHOSA-N 0 1 507.337 4.202 40 10 KICBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(I)o1 ZINC000059198490 554385028 /nfs/dbraw/zinc/38/50/28/554385028.db2.gz GHXIOAHOSCCRQN-YRNVUSSQSA-N 0 1 503.115 4.318 40 10 KICBMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000059249218 554387171 /nfs/dbraw/zinc/38/71/71/554387171.db2.gz AZJLBTPHAJNBPO-UHFFFAOYSA-N 0 1 502.596 4.345 40 10 KICBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000059485064 554397850 /nfs/dbraw/zinc/39/78/50/554397850.db2.gz YQDKSMOIBJHXED-UHFFFAOYSA-N 0 1 500.132 4.093 40 10 KICBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000059485071 554397865 /nfs/dbraw/zinc/39/78/65/554397865.db2.gz AEAKQUFTDMIWJN-UHFFFAOYSA-N 0 1 514.159 4.483 40 10 KICBMN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)c1C)CCCC2 ZINC000059534731 554406912 /nfs/dbraw/zinc/40/69/12/554406912.db2.gz JZVUXNMUSPDTJW-DEDYPNTBSA-N 0 1 521.595 4.466 40 10 KICBMN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)NC2=S)c(OC)c1 ZINC000059594419 554407990 /nfs/dbraw/zinc/40/79/90/554407990.db2.gz WMBDIOUSERVDKE-MHWRWJLKSA-N 0 1 513.915 4.357 40 10 KICBMN COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)NC2=S)c(OC)c1 ZINC000059595417 554407936 /nfs/dbraw/zinc/40/79/36/554407936.db2.gz KIHDICFOAKUPLI-HYARGMPZSA-N 0 1 504.612 4.009 40 10 KICBMN COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C(=O)NC2=S)c(OC)c1 ZINC000059595825 554408288 /nfs/dbraw/zinc/40/82/88/554408288.db2.gz KUHZOHGYEBUUCC-UDWIEESQSA-N 0 1 520.567 4.159 40 10 KICBMN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)NC2=S)c(OC)c1 ZINC000059595959 554408576 /nfs/dbraw/zinc/40/85/76/554408576.db2.gz HMZIDOZTTABQLE-MHWRWJLKSA-N 0 1 513.915 4.357 40 10 KICBMN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100148883 554230978 /nfs/dbraw/zinc/23/09/78/554230978.db2.gz ZDBLTVSRRKSGSI-ATVHPVEESA-N 0 1 529.833 4.386 40 10 KICBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000100195219 554245762 /nfs/dbraw/zinc/24/57/62/554245762.db2.gz RMNJWTNBCFTKHF-QPEQYQDCSA-N 0 1 526.206 4.147 40 10 KICBMN CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000100220228 554251770 /nfs/dbraw/zinc/25/17/70/554251770.db2.gz YSTJHSCWBLCRRP-RIYZIHGNSA-N 0 1 540.233 4.450 40 10 KICBMN CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000100222166 554252013 /nfs/dbraw/zinc/25/20/13/554252013.db2.gz QPNRQSQHSHHCSX-AUWJEWJLSA-N 0 1 587.233 4.292 40 10 KICBMN CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000100222174 554252067 /nfs/dbraw/zinc/25/20/67/554252067.db2.gz QQFDZFACITWCRT-ZSOIEALJSA-N 0 1 542.782 4.183 40 10 KICBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000100224864 554252657 /nfs/dbraw/zinc/25/26/57/554252657.db2.gz PIICNXWVPADLNM-ZSOIEALJSA-N 0 1 542.782 4.183 40 10 KICBMN O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000100225358 554252953 /nfs/dbraw/zinc/25/29/53/554252953.db2.gz HSHZULVDBMKCOJ-XYOKQWHBSA-N 0 1 531.215 4.017 40 10 KICBMN COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000100313094 554301801 /nfs/dbraw/zinc/30/18/01/554301801.db2.gz VPWVKSUOYWHJBA-NDENLUEZSA-N 0 1 544.320 4.479 40 10 KICBMN O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(O)c(I)c1 ZINC000100454592 554395682 /nfs/dbraw/zinc/39/56/82/554395682.db2.gz JFPUVUCMVBDASN-VZUCSPMQSA-N 0 1 547.530 4.079 40 10 KICBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c([O-])c(I)c1 ZINC000100454622 554395632 /nfs/dbraw/zinc/39/56/32/554395632.db2.gz NAGCDYBCZFUMGG-VZUCSPMQSA-N 0 1 608.049 4.353 40 10 KICBMN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 ZINC000101007129 554554980 /nfs/dbraw/zinc/55/49/80/554554980.db2.gz KYKRFMVYCGHPIO-MOSHPQCFSA-N 0 1 529.596 4.487 40 10 KICBMN COc1ccc(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)CC2)cc1 ZINC000101531986 554794772 /nfs/dbraw/zinc/79/47/72/554794772.db2.gz DZIHQLDDFIQXNK-UHFFFAOYSA-N 0 1 614.150 4.016 40 10 KICBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(Br)c(Br)c1O ZINC000101743767 554834249 /nfs/dbraw/zinc/83/42/49/554834249.db2.gz INALQNRLHLELLV-KPKJPENVSA-N 0 1 540.233 4.374 40 10 KICBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000102817708 555076391 /nfs/dbraw/zinc/07/63/91/555076391.db2.gz MFNGDBUHHGWZOD-UHFFFAOYSA-N 0 1 561.159 4.325 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccccc12 ZINC000103533130 555433316 /nfs/dbraw/zinc/43/33/16/555433316.db2.gz MHZHCDFGVJPVLG-RBUURGHLSA-N 0 1 554.599 4.283 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C(O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccccc12 ZINC000103533136 555433279 /nfs/dbraw/zinc/43/32/79/555433279.db2.gz MHZHCDFGVJPVLG-YSGXDJDMSA-N 0 1 554.599 4.283 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccccc12 ZINC000103533144 555433288 /nfs/dbraw/zinc/43/32/88/555433288.db2.gz MHZHCDFGVJPVLG-FFAHVWSXSA-N 0 1 554.599 4.283 40 10 KICBMN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C(O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccccc12 ZINC000103533150 555433330 /nfs/dbraw/zinc/43/33/30/555433330.db2.gz MHZHCDFGVJPVLG-QODLHPCFSA-N 0 1 554.599 4.283 40 10 KICBMN Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(I)o3)C(=O)NC2=S)cc1C ZINC000103610387 555455179 /nfs/dbraw/zinc/45/51/79/555455179.db2.gz ZPFNGAMIEYIHKM-WUXMJOGZSA-N 0 1 531.169 4.095 40 10 KICBMN CN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)CC1 ZINC000103761614 555471571 /nfs/dbraw/zinc/47/15/71/555471571.db2.gz LTNKDMAMIDOPPN-UHFFFAOYSA-N 0 1 527.606 4.095 40 10 KICBMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4OC)C3=O)c2C)cc1 ZINC000103780900 555476325 /nfs/dbraw/zinc/47/63/25/555476325.db2.gz CKQFVACKHUOYBE-HYARGMPZSA-N 0 1 533.606 4.119 40 10 KICBMN O=C(Nc1ccc2nc(Sc3ccc(C=C4C(=O)NC(=O)NC4=O)cc3[N+](=O)[O-])sc2c1)c1ccccc1 ZINC000103805982 555482077 /nfs/dbraw/zinc/48/20/77/555482077.db2.gz NUQSTBZXCBFZKS-UHFFFAOYSA-N 0 1 545.558 4.357 40 10 KICBMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000103825556 555482856 /nfs/dbraw/zinc/48/28/56/555482856.db2.gz LYKNCHQAYGBSFG-YBFXNURJSA-N 0 1 610.193 4.489 40 10 KICBMN COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000103851069 571364870 /nfs/dbraw/zinc/36/48/70/571364870.db2.gz KSGMZKCEGJWPHX-UXBLZVDNSA-N 0 1 514.170 4.191 40 10 KICBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103851095 571364867 /nfs/dbraw/zinc/36/48/67/571364867.db2.gz LJHURPRCMPZDQH-XNTDXEJSSA-N 0 1 538.469 4.274 40 10 KICBMN CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000103851620 571364918 /nfs/dbraw/zinc/36/49/18/571364918.db2.gz FTLNABHGPXNBBU-KPKJPENVSA-N 0 1 586.233 4.124 40 10 KICBMN CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000103851736 571365139 /nfs/dbraw/zinc/36/51/39/571365139.db2.gz YINTWKLBAQNNIL-KPKJPENVSA-N 0 1 541.782 4.015 40 10 KICBMN COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851745 571365145 /nfs/dbraw/zinc/36/51/45/571365145.db2.gz FOLHPKVXMVKZMU-UXBLZVDNSA-N 0 1 561.170 4.033 40 10 KICBMN CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851748 571365105 /nfs/dbraw/zinc/36/51/05/571365105.db2.gz SMYNCUZZQXEDRL-YRNVUSSQSA-N 0 1 575.197 4.423 40 10 KICBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC ZINC000103852695 571365600 /nfs/dbraw/zinc/36/56/00/571365600.db2.gz RJYBEZYZMIWXSP-UKTHLTGXSA-N 0 1 540.354 4.059 40 10 KICBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)c(Br)c1O ZINC000103855599 571365984 /nfs/dbraw/zinc/36/59/84/571365984.db2.gz NGMXHHUIQKEBHR-JXMROGBWSA-N 0 1 544.196 4.286 40 10 KICBMN CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000103860248 571367442 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