smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccccc3)c3ccccc3c2O)cc1 ZINC000000645675 557035199 /nfs/dbraw/zinc/03/51/99/557035199.db2.gz HSGUQPDMBOLILV-UHFFFAOYSA-N -1 1 421.543 5.806 50 10 HKCAMM CC(C)=CCc1c(=O)c2c([O-])c(-c3ccc(O)c(O)c3)coc-2c2c1OC(C)(C)C=C2 ZINC000000899897 291286751 /nfs/dbraw/zinc/28/67/51/291286751.db2.gz GHCZYXUOYFOXIP-UHFFFAOYSA-N -1 1 420.461 5.270 50 10 aggregator,biogenic,in-vitro HKCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 ZINC000001092426 568769286 /nfs/dbraw/zinc/76/92/86/568769286.db2.gz XVDXFZJAAFEREE-MTJSOVHGSA-N -1 1 422.481 5.136 50 10 HKCAMM O=S(=O)([N-]c1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccccc1 ZINC000001121602 557191325 /nfs/dbraw/zinc/19/13/25/557191325.db2.gz SFAOCAPMYVDLBK-UHFFFAOYSA-N -1 1 407.516 5.497 50 10 HKCAMM O=C1[N-]C(=S)S/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000001181098 569033766 /nfs/dbraw/zinc/03/37/66/569033766.db2.gz WAVRUJRRVRIHJU-IUXPMGMMSA-N -1 1 419.358 5.485 50 10 HKCAMM Cc1ccc(NC2=NC(=O)C(=Cc3ccc([O-])c(Br)c3)S2)cc1Cl ZINC000001202734 557240069 /nfs/dbraw/zinc/24/00/69/557240069.db2.gz HMKVSWMXKCWMKZ-CHHVJCJISA-N -1 1 423.719 5.199 50 10 HKCAMM CCc1cc(C)cc(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000001205777 568823759 /nfs/dbraw/zinc/82/37/59/568823759.db2.gz QLLLJXWHKQLHOB-BKUYFWCQSA-N -1 1 422.575 5.080 50 10 HKCAMM CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000001253937 557251845 /nfs/dbraw/zinc/25/18/45/557251845.db2.gz MXYHDOOCMKAJAF-UNOMPAQXSA-N -1 1 421.547 5.227 50 10 HKCAMM CCn1cc(C=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21 ZINC000001279942 568910195 /nfs/dbraw/zinc/91/01/95/568910195.db2.gz ZUIMAIISWWXTDE-XMHGGMMESA-N -1 1 407.539 5.019 50 10 HKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc2ccccc21 ZINC000001415975 568933859 /nfs/dbraw/zinc/93/38/59/568933859.db2.gz ZSIZYNPBTIBLMU-FYJGNVAPSA-N -1 1 421.543 5.306 50 10 HKCAMM O=C1[N-]C(=S)S/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000001416007 568933888 /nfs/dbraw/zinc/93/38/88/568933888.db2.gz NUYAQJFXSJWDFC-REZTVBANSA-N -1 1 419.358 5.485 50 10 HKCAMM [O-]c1c([C@@H](c2ccc(Cl)cc2Cl)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000001463079 568988835 /nfs/dbraw/zinc/98/88/35/568988835.db2.gz LCXWGFRYORTCIN-LJQANCHMSA-N -1 1 423.727 5.322 50 10 HKCAMM [O-]c1c([C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000001463080 568988800 /nfs/dbraw/zinc/98/88/00/568988800.db2.gz LCXWGFRYORTCIN-IBGZPJMESA-N -1 1 423.727 5.322 50 10 HKCAMM CCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000001772575 568832349 /nfs/dbraw/zinc/83/23/49/568832349.db2.gz IUFJGKSRBAZZJF-UYRXBGFRSA-N -1 1 421.547 5.228 50 10 HKCAMM CCCn1cc(C=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21 ZINC000002385389 569391820 /nfs/dbraw/zinc/39/18/20/569391820.db2.gz SXXIOXGIOMXHHD-HMMYKYKNSA-N -1 1 421.566 5.409 50 10 HKCAMM [O-]c1c(Br)cc(Br)cc1CNc1cccc2cccnc21 ZINC000002396053 569394342 /nfs/dbraw/zinc/39/43/42/569394342.db2.gz JOJRFRAIADIHPT-UHFFFAOYSA-N -1 1 408.093 5.078 50 10 HKCAMM CCCCCCN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)[N-]C1=S ZINC000002412125 569396945 /nfs/dbraw/zinc/39/69/45/569396945.db2.gz GBDRURYUEYYUPK-LVZFUZTISA-N -1 1 413.587 5.114 50 10 HKCAMM O=C1[N-]C(=S)S/C1=C\c1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000002730537 557371792 /nfs/dbraw/zinc/37/17/92/557371792.db2.gz FAEVDWVLKXXCKW-ODLFYWEKSA-N -1 1 411.935 5.561 50 10 HKCAMM Cc1ccc(OCc2ccc(Cl)cc2Cl)c(C=C2SC(=S)[N-]C2=O)c1 ZINC000002811682 557393928 /nfs/dbraw/zinc/39/39/28/557393928.db2.gz OOYFDWYOEHGOLD-APSNUPSMSA-N -1 1 410.347 5.370 50 10 HKCAMM Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccccc3)c(O)c3ccccc23)cc1 ZINC000002852629 557405498 /nfs/dbraw/zinc/40/54/98/557405498.db2.gz BLTMRVBHRPRVNU-UHFFFAOYSA-N -1 1 421.543 5.806 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000004309635 557538806 /nfs/dbraw/zinc/53/88/06/557538806.db2.gz SXCVFKLKDGHZRL-UGKGYDQZSA-N -1 1 411.288 5.941 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000004309636 557538833 /nfs/dbraw/zinc/53/88/33/557538833.db2.gz SXCVFKLKDGHZRL-KNQAVFIVSA-N -1 1 411.288 5.941 50 10 HKCAMM COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000004309643 569071182 /nfs/dbraw/zinc/07/11/82/569071182.db2.gz NXMDOTLESVFPMP-NZQKXSOJSA-N -1 1 406.869 5.297 50 10 HKCAMM COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000004309644 569071169 /nfs/dbraw/zinc/07/11/69/569071169.db2.gz NXMDOTLESVFPMP-NFBKMPQASA-N -1 1 406.869 5.297 50 10 HKCAMM O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc([O-])c(O)c1 ZINC000004516587 558638927 /nfs/dbraw/zinc/63/89/27/558638927.db2.gz GFLJGOSEQRMHBC-UHFFFAOYSA-N -1 1 403.459 5.395 50 10 HKCAMM CC(C)(C)c1ccc2cc(C(C)(C)C)cc(S(=O)(=O)[N-]c3ccc(O)cc3)c2c1 ZINC000004797231 559066510 /nfs/dbraw/zinc/06/65/10/559066510.db2.gz RIFMQUQWUTXBDA-UHFFFAOYSA-N -1 1 411.567 5.941 50 10 HKCAMM O=C(c1ccccc1)c1ccc([O-])c([C@@H](c2ccccc2Cl)[NH+]2CCCCC2)c1[O-] ZINC000004854753 560877298 /nfs/dbraw/zinc/87/72/98/560877298.db2.gz JKYBXTTWNPIXTM-HSZRJFAPSA-N -1 1 421.924 5.558 50 10 HKCAMM O=C(c1ccccc1)c1ccc([O-])c([C@H](c2ccccc2Cl)[NH+]2CCCCC2)c1[O-] ZINC000004854755 559192438 /nfs/dbraw/zinc/19/24/38/559192438.db2.gz JKYBXTTWNPIXTM-QHCPKHFHSA-N -1 1 421.924 5.558 50 10 HKCAMM O=S(=O)([N-]c1cc(SCc2ccco2)c(O)c2ccccc12)c1ccccc1 ZINC000004945027 559213881 /nfs/dbraw/zinc/21/38/81/559213881.db2.gz SMFNOSSDKRVULH-UHFFFAOYSA-N -1 1 411.504 5.232 50 10 HKCAMM CCCCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000004982657 559223744 /nfs/dbraw/zinc/22/37/44/559223744.db2.gz DRGZAAFMDAZPEO-ZHZULCJRSA-N -1 1 411.889 5.015 50 10 HKCAMM CC[C@@H](C)c1ccccc1OCCOc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000005102433 557636186 /nfs/dbraw/zinc/63/61/86/557636186.db2.gz AGPZARALFMYPHR-KWPCUBQOSA-N -1 1 413.564 5.147 50 10 HKCAMM CC[C@H](C)c1ccccc1OCCOc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000005102436 557636215 /nfs/dbraw/zinc/63/62/15/557636215.db2.gz AGPZARALFMYPHR-CPOQMQJTSA-N -1 1 413.564 5.147 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21 ZINC000005716125 557670231 /nfs/dbraw/zinc/67/02/31/557670231.db2.gz IUKUBAILIDRNDQ-OXJNMPFZSA-N -1 1 401.249 5.534 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN21 ZINC000005716150 557670218 /nfs/dbraw/zinc/67/02/18/557670218.db2.gz IUKUBAILIDRNDQ-OXQOHEQNSA-N -1 1 401.249 5.534 50 10 HKCAMM CCCc1cc(=O)oc2c1ccc([O-])c2CNc1ccc(OCc2ccccc2)cc1 ZINC000006669789 569086486 /nfs/dbraw/zinc/08/64/86/569086486.db2.gz CEHXSPBNVADQHD-UHFFFAOYSA-N -1 1 415.489 5.642 50 10 HKCAMM Cc1cc(C)cc(NCc2cc3c(C)c(Cc4ccccc4)c(=O)oc3c(C)c2[O-])c1 ZINC000006672343 569087229 /nfs/dbraw/zinc/08/72/29/569087229.db2.gz IELYSZLEGKBFMW-UHFFFAOYSA-N -1 1 413.517 5.935 50 10 HKCAMM O=c1cc(-c2ccccc2)c2ccc([O-])c(CNc3cccc(Br)c3)c2o1 ZINC000008739778 557803660 /nfs/dbraw/zinc/80/36/60/557803660.db2.gz DUGSYONAOVKOOB-UHFFFAOYSA-N -1 1 422.278 5.540 50 10 HKCAMM [O-]c1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000009035533 571213271 /nfs/dbraw/zinc/21/32/71/571213271.db2.gz CZSSBUYCKMDHGH-SIKLNZKXSA-N -1 1 421.294 5.397 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000009035553 557820097 /nfs/dbraw/zinc/82/00/97/557820097.db2.gz FDLQGUXJBVXSPT-OXJNMPFZSA-N -1 1 417.317 6.003 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000009035557 557820023 /nfs/dbraw/zinc/82/00/23/557820023.db2.gz FDLQGUXJBVXSPT-OXQOHEQNSA-N -1 1 417.317 6.003 50 10 HKCAMM [O-]c1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 ZINC000009357915 571251345 /nfs/dbraw/zinc/25/13/45/571251345.db2.gz CZSSBUYCKMDHGH-DENIHFKCSA-N -1 1 421.294 5.397 50 10 HKCAMM Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)SC2=S)c1 ZINC000009849436 571288228 /nfs/dbraw/zinc/28/82/28/571288228.db2.gz IPQXKKYPNVLRDL-SXGWCWSVSA-N -1 1 420.353 5.177 50 10 HKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000012469378 568838008 /nfs/dbraw/zinc/83/80/08/568838008.db2.gz VPPQLHSLMLPODN-BKUYFWCQSA-N -1 1 421.543 5.306 50 10 HKCAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000012561901 568858690 /nfs/dbraw/zinc/85/86/90/568858690.db2.gz XOZJSHKNHZNBOB-CYVLTUHYSA-N -1 1 405.542 5.706 50 10 HKCAMM CCc1cc(C)cc(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000013402356 558531560 /nfs/dbraw/zinc/53/15/60/558531560.db2.gz QLLLJXWHKQLHOB-FYJGNVAPSA-N -1 1 422.575 5.080 50 10 HKCAMM [O-]c1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000013616337 558549610 /nfs/dbraw/zinc/54/96/10/558549610.db2.gz CZSSBUYCKMDHGH-UGKGYDQZSA-N -1 1 421.294 5.397 50 10 HKCAMM [O-]c1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 ZINC000013616338 558549639 /nfs/dbraw/zinc/54/96/39/558549639.db2.gz CZSSBUYCKMDHGH-KNQAVFIVSA-N -1 1 421.294 5.397 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000013616435 558549599 /nfs/dbraw/zinc/54/95/99/558549599.db2.gz SXCVFKLKDGHZRL-SIKLNZKXSA-N -1 1 411.288 5.941 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000013616437 558549652 /nfs/dbraw/zinc/54/96/52/558549652.db2.gz SXCVFKLKDGHZRL-DENIHFKCSA-N -1 1 411.288 5.941 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000013616641 558549906 /nfs/dbraw/zinc/54/99/06/558549906.db2.gz FDLQGUXJBVXSPT-JXFKEZNVSA-N -1 1 417.317 6.003 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000013616643 558549914 /nfs/dbraw/zinc/54/99/14/558549914.db2.gz FDLQGUXJBVXSPT-UZLBHIALSA-N -1 1 417.317 6.003 50 10 HKCAMM CCCCc1cc(=O)oc2c1ccc([O-])c2CNc1ccc(Oc2ccccc2)cc1 ZINC000013692628 558573924 /nfs/dbraw/zinc/57/39/24/558573924.db2.gz YFLKFPVXGLRVPE-UHFFFAOYSA-N -1 1 415.489 6.246 50 10 HKCAMM CCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000013715076 558578756 /nfs/dbraw/zinc/57/87/56/558578756.db2.gz WMAXHDXKYUWHDG-PDGQHHTCSA-N -1 1 423.588 5.140 50 10 HKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000013940274 558604205 /nfs/dbraw/zinc/60/42/05/558604205.db2.gz MJXOHVARUYJWBD-LICLKQGHSA-N -1 1 419.955 5.115 50 10 HKCAMM CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000015800206 558754066 /nfs/dbraw/zinc/75/40/66/558754066.db2.gz UAGWMVZZCFOGHA-KWPCUBQOSA-N -1 1 413.564 5.147 50 10 HKCAMM CC[C@H](C)c1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000015800208 558754073 /nfs/dbraw/zinc/75/40/73/558754073.db2.gz UAGWMVZZCFOGHA-CPOQMQJTSA-N -1 1 413.564 5.147 50 10 HKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000015856203 558757146 /nfs/dbraw/zinc/75/71/46/558757146.db2.gz ZSIWITYVDAUYPS-LICLKQGHSA-N -1 1 419.955 5.115 50 10 HKCAMM O=C1[N-]C(=S)S/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000015856305 558757124 /nfs/dbraw/zinc/75/71/24/558757124.db2.gz WAVRUJRRVRIHJU-CAOOACKPSA-N -1 1 419.358 5.485 50 10 HKCAMM CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000016160758 569029519 /nfs/dbraw/zinc/02/95/19/569029519.db2.gz RIDFQQWQXALMMK-JYRVWZFOSA-N -1 1 424.671 5.064 50 10 HKCAMM [O-]c1ccc(Br)cc1C1N(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000019323739 558867637 /nfs/dbraw/zinc/86/76/37/558867637.db2.gz JKUCENCQFJJKRN-UHFFFAOYSA-N -1 1 423.354 5.171 50 10 HKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3cccc4ccccc43)c(C(F)(F)F)oc21 ZINC000019791781 558283042 /nfs/dbraw/zinc/28/30/42/558283042.db2.gz VFEUFPHSXXXTIW-UHFFFAOYSA-N -1 1 413.395 5.399 50 10 biogenic HKCAMM CN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)coc21 ZINC000019791814 558283035 /nfs/dbraw/zinc/28/30/35/558283035.db2.gz BECQZFYUKOAZDP-UHFFFAOYSA-N -1 1 405.881 5.451 50 10 biogenic HKCAMM CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(CN(C)C)c2oc1C(F)(F)F ZINC000019792858 558283531 /nfs/dbraw/zinc/28/35/31/558283531.db2.gz HDRPIWHCQBKGMG-UHFFFAOYSA-N -1 1 421.415 5.495 50 10 HKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793004 569429986 /nfs/dbraw/zinc/42/99/86/569429986.db2.gz WGMVUVWPTPAYGK-UHFFFAOYSA-N -1 1 413.779 5.025 50 10 HKCAMM CCN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000019793053 558283808 /nfs/dbraw/zinc/28/38/08/558283808.db2.gz FLCQDSLSXMMQED-UHFFFAOYSA-N -1 1 419.908 5.841 50 10 biogenic HKCAMM CCN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)coc21 ZINC000019793055 569430031 /nfs/dbraw/zinc/43/00/31/569430031.db2.gz WKMPGLLSWXXZLS-UHFFFAOYSA-N -1 1 419.908 5.841 50 10 HKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000019902460 568585451 /nfs/dbraw/zinc/58/54/51/568585451.db2.gz OCOZOVSIUVGPGL-UHFFFAOYSA-N -1 1 413.779 5.025 50 10 HKCAMM CC(C)c1ccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1 ZINC000019912017 558306555 /nfs/dbraw/zinc/30/65/55/558306555.db2.gz WLGVTVNHRUPLHT-UHFFFAOYSA-N -1 1 421.415 5.495 50 10 HKCAMM [O-]c1c(O)c(Cl)cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl ZINC000020058177 568586930 /nfs/dbraw/zinc/58/69/30/568586930.db2.gz QQMLNNBSPONFHD-UHFFFAOYSA-N -1 1 421.323 6.787 50 10 HKCAMM [O-]c1c(O)c(Cl)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl ZINC000020058177 568586932 /nfs/dbraw/zinc/58/69/32/568586932.db2.gz QQMLNNBSPONFHD-UHFFFAOYSA-N -1 1 421.323 6.787 50 10 HKCAMM [O-]c1c([C@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000020265752 558352563 /nfs/dbraw/zinc/35/25/63/558352563.db2.gz AVMAPEYTCJBJBG-IBGZPJMESA-N -1 1 422.834 5.034 50 10 HKCAMM [O-]c1c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000020265756 558352510 /nfs/dbraw/zinc/35/25/10/558352510.db2.gz AVMAPEYTCJBJBG-LJQANCHMSA-N -1 1 422.834 5.034 50 10 HKCAMM CN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000020412346 568605516 /nfs/dbraw/zinc/60/55/16/568605516.db2.gz SXNKKBCJPUVWKT-UHFFFAOYSA-N -1 1 405.881 5.451 50 10 HKCAMM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN(C)Cc3ccccc3)c2=O)cc1 ZINC000020461237 568609778 /nfs/dbraw/zinc/60/97/78/568609778.db2.gz UKCFNDDTBVRUEQ-UHFFFAOYSA-N -1 1 415.489 5.115 50 10 biogenic HKCAMM CC[C@@H](C)c1ccccc1OCCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000022228939 558468198 /nfs/dbraw/zinc/46/81/98/558468198.db2.gz ASLFECDDMLBLEM-KWPCUBQOSA-N -1 1 413.564 5.147 50 10 HKCAMM CC[C@H](C)c1ccccc1OCCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000022228943 558468107 /nfs/dbraw/zinc/46/81/07/558468107.db2.gz ASLFECDDMLBLEM-CPOQMQJTSA-N -1 1 413.564 5.147 50 10 HKCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022228959 558468177 /nfs/dbraw/zinc/46/81/77/558468177.db2.gz BOOJSUDALYWVFT-NSIKDUERSA-N -1 1 414.310 5.200 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21 ZINC000025559782 558643917 /nfs/dbraw/zinc/64/39/17/558643917.db2.gz IUKUBAILIDRNDQ-JXFKEZNVSA-N -1 1 401.249 5.534 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN21 ZINC000025559786 558643837 /nfs/dbraw/zinc/64/38/37/558643837.db2.gz IUKUBAILIDRNDQ-UZLBHIALSA-N -1 1 401.249 5.534 50 10 HKCAMM COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000028951410 568813790 /nfs/dbraw/zinc/81/37/90/568813790.db2.gz SIIPNDKXZOTLEA-UHFFFAOYSA-N -1 1 424.305 5.175 50 10 in-vitro HKCAMM [O-]c1c(Br)cc(Br)cc1CNc1cnc2ccccc2c1 ZINC000038142838 568972588 /nfs/dbraw/zinc/97/25/88/568972588.db2.gz XSSXZAOJTXILLG-UHFFFAOYSA-N -1 1 408.093 5.078 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000072332663 558892895 /nfs/dbraw/zinc/89/28/95/558892895.db2.gz OYCXZFRTWJVAOT-SIKLNZKXSA-N -1 1 411.288 5.941 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000072332664 558892876 /nfs/dbraw/zinc/89/28/76/558892876.db2.gz OYCXZFRTWJVAOT-DENIHFKCSA-N -1 1 411.288 5.941 50 10 HKCAMM CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000100148843 559164615 /nfs/dbraw/zinc/16/46/15/559164615.db2.gz RIDFQQWQXALMMK-MDWZMJQESA-N -1 1 424.671 5.064 50 10 HKCAMM CCc1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000100700717 559257568 /nfs/dbraw/zinc/25/75/68/559257568.db2.gz ZQXVLHAEIMCEKE-SDNWHVSQSA-N -1 1 416.428 5.120 50 10 HKCAMM CCc1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000102642277 559151731 /nfs/dbraw/zinc/15/17/31/559151731.db2.gz ZQXVLHAEIMCEKE-KAMYIIQDSA-N -1 1 416.428 5.120 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000106937372 560894844 /nfs/dbraw/zinc/89/48/44/560894844.db2.gz OYCXZFRTWJVAOT-UGKGYDQZSA-N -1 1 411.288 5.941 50 10 HKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000106937373 560894802 /nfs/dbraw/zinc/89/48/02/560894802.db2.gz OYCXZFRTWJVAOT-KNQAVFIVSA-N -1 1 411.288 5.941 50 10 HKCAMM COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000248248481 569371619 /nfs/dbraw/zinc/37/16/19/569371619.db2.gz NXMDOTLESVFPMP-OFNKIYASSA-N -1 1 406.869 5.297 50 10 HKCAMM COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000248248484 569371638 /nfs/dbraw/zinc/37/16/38/569371638.db2.gz NXMDOTLESVFPMP-REWPJTCUSA-N -1 1 406.869 5.297 50 10 HKCAMM