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([O-])Nc1ccc(CCN=Cc2cc(Cl)ccc2[O-])cc1 ZINC000740015399 600365856 /nfs/dbraw/zinc/36/58/56/600365856.db2.gz IZDMMIDLXJWHIU-VCHYOVAHSA-N -2 3 318.760 3.797 20 30 DHEDHL CC(=NNc1ccccc1C(=O)[O-])c1cc(Cl)ccc1[O-] ZINC000812441912 1027281901 /nfs/dbraw/zinc/28/19/01/1027281901.db2.gz IVUKCNUHYQJDBC-UHFFFAOYSA-N -2 3 304.733 3.580 20 30 DHEDHL N#Cc1oc2ccccc2c1[N-]C(=O)c1c(F)ccc([O-])c1F ZINC001192525601 1038674509 /nfs/dbraw/zinc/67/45/09/1038674509.db2.gz XPCJUULPMXIQGV-UHFFFAOYSA-N -2 3 314.247 3.541 20 30 DHEDHL COc1cc(/C=C/C(=O)c2ccc([O-])c(F)c2)cc(Cl)c1[O-] ZINC000170852052 1022431718 /nfs/dbraw/zinc/43/17/18/1022431718.db2.gz RTWBFELHPOWGHI-DUXPYHPUSA-N -2 3 322.719 3.795 20 30 DHEDHL CCCCCCCCS(=O)(=O)[N-]c1c([O-])cccc1F ZINC001188013465 1037787699 /nfs/dbraw/zinc/78/76/99/1037787699.db2.gz ZKFDZTLEHWFBGD-UHFFFAOYSA-N -2 3 303.399 3.634 20 30 DHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000209186769 600173603 /nfs/dbraw/zinc/17/36/03/600173603.db2.gz VMLMSRVJVHLGST-ZPBHHCQCSA-N -2 3 312.296 3.613 20 30 DHEDHL CN(Cc1ccc(N=Cc2cc(Cl)ccc2[O-])cc1)C(=O)[O-] ZINC000737476896 600273931 /nfs/dbraw/zinc/27/39/31/600273931.db2.gz NDENHFFZDSCMIZ-UHFFFAOYSA-N -2 3 318.760 3.906 20 30 DHEDHL Cc1cc(C(=O)/C=C\c2cc(C(=O)[O-])c(C)cc2C)ccc1[O-] ZINC000794936236 1030414146 /nfs/dbraw/zinc/41/41/46/1030414146.db2.gz WQEYVXGYJGOGEY-DAXSKMNVSA-N -2 3 310.349 3.912 20 30 DHEDHL O=C1c2ccc([O-])cc2CC/C1=C/c1cc(F)c([O-])c(F)c1 ZINC000255143935 1013923925 /nfs/dbraw/zinc/92/39/25/1013923925.db2.gz FJFUKHRQABWFAW-WZUFQYTHSA-N -2 3 302.276 3.589 20 30 DHEDHL N#Cc1oc2ccccc2c1[N-]C(=O)c1cc([O-])cc(F)c1F ZINC001192652132 1038686972 /nfs/dbraw/zinc/68/69/72/1038686972.db2.gz UZJHTTQLUMQUOE-UHFFFAOYSA-N -2 3 314.247 3.541 20 30 DHEDHL O=C1c2ccc([O-])cc2CC/C1=C\c1cc(F)c([O-])c(F)c1 ZINC000175325965 1022348217 /nfs/dbraw/zinc/34/82/17/1022348217.db2.gz FJFUKHRQABWFAW-VZUCSPMQSA-N -2 3 302.276 3.589 20 30 DHEDHL CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1ccc([O-])c(F)c1 ZINC000833386645 605158832 /nfs/dbraw/zinc/15/88/32/605158832.db2.gz OTTMGHCBSHPCMK-UHFFFAOYSA-N -2 3 322.723 3.719 20 30 DHEDHL CC(C)(C)c1cccc(NC(=O)c2ccc(C#N)c([O-])c2)c1[O-] ZINC000189223148 334886537 /nfs/dbraw/zinc/88/65/37/334886537.db2.gz YAFOXVNYFIQVCB-UHFFFAOYSA-N -2 3 310.353 3.519 20 30 DHEDHL CC(C)(C)c1ccc(NC(=O)c2ccc(C#N)c([O-])c2)c([O-])c1 ZINC000506257375 340190281 /nfs/dbraw/zinc/19/02/81/340190281.db2.gz YZGAVSDGLZPHLZ-UHFFFAOYSA-N -2 3 310.353 3.519 20 30 DHEDHL CC(=NNc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1[O-] ZINC000916240804 1037714309 /nfs/dbraw/zinc/71/43/09/1037714309.db2.gz XQBYMOYRRWWJBU-UHFFFAOYSA-N -2 3 304.733 3.580 20 30 DHEDHL O=C([O-])C[C@@H](/N=C\c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000739627403 600494783 /nfs/dbraw/zinc/49/47/83/600494783.db2.gz YVEXYJRDWZHHKW-FNHQQPGVSA-N -2 3 303.745 3.681 20 30 DHEDHL N#Cc1ccc([O-])c(Nc2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1 ZINC001211487938 1011942749 /nfs/dbraw/zinc/94/27/49/1011942749.db2.gz XQGWIEWLFZOYTA-UHFFFAOYSA-N -2 3 322.242 3.724 20 30 DHEDHL O=C1c2ccc([O-])cc2CC/C1=C/c1ccc([O-])c(Cl)c1 ZINC000206808969 1030473250 /nfs/dbraw/zinc/47/32/50/1030473250.db2.gz DRFMKCQNEMLCLK-GHXNOFRVSA-N -2 3 300.741 3.964 20 30 DHEDHL Cc1cc([O-])cc2c1C(=O)/C(=C\c1ccc([O-])c(Cl)c1)O2 ZINC000921269065 1022240753 /nfs/dbraw/zinc/24/07/53/1022240753.db2.gz IYNUMIBCHHYIOE-MKMNVTDBSA-N -2 3 302.713 3.676 20 30 DHEDHL COc1cc(/C=C/C(=O)c2cc(F)ccc2[O-])cc(Cl)c1[O-] ZINC000757467774 1031109844 /nfs/dbraw/zinc/10/98/44/1031109844.db2.gz LEORFIRWDFPJLI-DUXPYHPUSA-N -2 3 322.719 3.795 20 30 DHEDHL CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccc([O-])c(F)c1 ZINC000728427585 1016077884 /nfs/dbraw/zinc/07/78/84/1016077884.db2.gz SBTSJLPOWJGLBK-UHFFFAOYSA-N -2 3 322.723 3.719 20 30 DHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1cccc(C(=O)[O-])c1 ZINC000774115099 1036157910 /nfs/dbraw/zinc/15/79/10/1036157910.db2.gz NGDQETQGUCZXJG-KWINOFQJSA-N -2 3 312.296 3.613 20 30 DHEDHL CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1ccc([O-])cc1F ZINC000833386716 605158740 /nfs/dbraw/zinc/15/87/40/605158740.db2.gz VDVCELQBAJACLQ-UHFFFAOYSA-N -2 3 322.723 3.719 20 30 DHEDHL O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([O-])cc1[O-] ZINC000156625874 1038169814 /nfs/dbraw/zinc/16/98/14/1038169814.db2.gz BXNIQUFXKYLHRQ-QHHAFSJGSA-N -2 3 319.700 3.556 20 30 DHEDHL Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc([O-])c(Cl)c1)O2 ZINC000921269066 1022241016 /nfs/dbraw/zinc/24/10/16/1022241016.db2.gz IYNUMIBCHHYIOE-NSIKDUERSA-N -2 3 302.713 3.676 20 30 DHEDHL COc1cc(C=CC(=O)c2sccc2[O-])cc(Cl)c1[O-] ZINC000588495751 1016308574 /nfs/dbraw/zinc/30/85/74/1016308574.db2.gz MBXMSOSUGFHKFM-IHWYPQMZSA-N -2 3 310.758 3.717 20 30 DHEDHL O=C(/C=C\c1cc([N+](=O)[O-])ccc1Cl)c1ccc([O-])cc1[O-] ZINC000210014057 1034007877 /nfs/dbraw/zinc/00/78/77/1034007877.db2.gz MLHPMTSMEDPUNR-BHQIHCQQSA-N -2 3 319.700 3.556 20 30 DHEDHL CCCCCCCCS(=O)(=O)[N-]c1ccc(F)cc1[O-] ZINC001188012565 1037782848 /nfs/dbraw/zinc/78/28/48/1037782848.db2.gz CAFXTCVEPZLPHV-UHFFFAOYSA-N -2 3 303.399 3.634 20 30 DHEDHL O=C([O-])NCc1ccc(N=Cc2cc(Cl)ccc2[O-])cc1 ZINC000739980100 600274388 /nfs/dbraw/zinc/27/43/88/600274388.db2.gz GGOJLNFNBIYBLO-UHFFFAOYSA-N -2 3 304.733 3.564 20 30 DHEDHL O=C1c2ccc([O-])cc2CC/C1=C\c1ccc([O-])c(Cl)c1 ZINC000060364425 1040592834 /nfs/dbraw/zinc/59/28/34/1040592834.db2.gz DRFMKCQNEMLCLK-KPKJPENVSA-N -2 3 300.741 3.964 20 30 DHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000007333203 600173593 /nfs/dbraw/zinc/17/35/93/600173593.db2.gz VMLMSRVJVHLGST-YXYQAXARSA-N -2 3 312.296 3.613 20 30 DHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1cccc(C(=O)[O-])c1 ZINC000774115105 1036157542 /nfs/dbraw/zinc/15/75/42/1036157542.db2.gz NGDQETQGUCZXJG-ZPBHHCQCSA-N -2 3 312.296 3.613 20 30 DHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1cccc(C(=O)[O-])c1 ZINC000774115103 1036158581 /nfs/dbraw/zinc/15/85/81/1036158581.db2.gz NGDQETQGUCZXJG-YXYQAXARSA-N -2 3 312.296 3.613 20 30 DHEDHL CC(C)(C)c1ccc([O-])c(NC(=O)c2ccc(C#N)c([O-])c2)c1 ZINC000188964762 334879433 /nfs/dbraw/zinc/87/94/33/334879433.db2.gz YJAYMYMUQXPMSZ-UHFFFAOYSA-N -2 3 310.353 3.519 20 30 DHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000209186730 600173662 /nfs/dbraw/zinc/17/36/62/600173662.db2.gz VMLMSRVJVHLGST-RILYUOAZSA-N -2 3 312.296 3.613 20 30 DHEDHL COc1cc(/C=C\C(=O)c2cc(F)ccc2[O-])cc(Cl)c1[O-] ZINC000757467775 1031109126 /nfs/dbraw/zinc/10/91/26/1031109126.db2.gz LEORFIRWDFPJLI-RQOWECAXSA-N -2 3 322.719 3.795 20 30 DHEDHL O=C([O-])C[C@H](/N=C/c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000739627455 600494884 /nfs/dbraw/zinc/49/48/84/600494884.db2.gz YVEXYJRDWZHHKW-XKYMITNMSA-N -2 3 303.745 3.681 20 30 DHEDHL N#Cc1c(F)ccc(/C=C/C(=O)c2ccc([O-])cc2[O-])c1Cl ZINC000761478434 1036973086 /nfs/dbraw/zinc/97/30/86/1036973086.db2.gz GYRMZLWKXXIRSD-QHHAFSJGSA-N -2 3 317.703 3.658 20 30 DHEDHL COc1cc(/C=C/C(=O)c2ccccc2[O-])cc(Cl)c1[O-] ZINC000156606467 1038149129 /nfs/dbraw/zinc/14/91/29/1038149129.db2.gz AXWNJPQFDSDDRP-VOTSOKGWSA-N -2 3 304.729 3.656 20 30 DHEDHL N#Cc1oc2ccccc2c1[N-]C(=O)c1c([O-])ccc(F)c1F ZINC001192729322 1038693724 /nfs/dbraw/zinc/69/37/24/1038693724.db2.gz GGOLTGBNKVSEJY-UHFFFAOYSA-N -2 3 314.247 3.541 20 30 DHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000007333202 600173606 /nfs/dbraw/zinc/17/36/06/600173606.db2.gz VMLMSRVJVHLGST-KWINOFQJSA-N -2 3 312.296 3.613 20 30 DHEDHL O=C(/C=C\c1c(F)ccc([O-])c1F)c1ccc([O-])c(Cl)c1 ZINC000794946563 1030430333 /nfs/dbraw/zinc/43/03/33/1030430333.db2.gz WJGBGKBVUMNWKN-DJWKRKHSSA-N -2 3 310.683 3.926 20 30 DHEDHL N#Cc1c(F)ccc(/C=C\C(=O)c2ccc([O-])cc2[O-])c1Cl ZINC000761478433 1036974003 /nfs/dbraw/zinc/97/40/03/1036974003.db2.gz GYRMZLWKXXIRSD-KXFIGUGUSA-N -2 3 317.703 3.658 20 30 DHEDHL CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cc(F)ccc1[O-] ZINC000916581071 1037795060 /nfs/dbraw/zinc/79/50/60/1037795060.db2.gz DMPRHXSSIQEURP-UHFFFAOYSA-N -2 3 322.723 3.719 20 30 DHEDHL O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc([O-])cc1[O-] ZINC000096909620 185391013 /nfs/dbraw/zinc/39/10/13/185391013.db2.gz QTFHMBIGUFBINV-BJMVGYQFSA-N -2 3 309.365 3.594 20 30 DHEDHL CCCCCCCCS(=O)(=O)[N-]c1c([O-])cc(F)cc1F ZINC001188012955 1037783262 /nfs/dbraw/zinc/78/32/62/1037783262.db2.gz LKAIFALXBUKFFM-UHFFFAOYSA-N -2 3 321.389 3.773 20 30 DHEDHL O=C([O-])Nc1ccc(CCN=Cc2cc(Cl)ccc2[O-])cc1 ZINC000740015400 600365688 /nfs/dbraw/zinc/36/56/88/600365688.db2.gz IZDMMIDLXJWHIU-ZDLGFXPLSA-N -2 3 318.760 3.797 20 30 DHEDHL O=C(/C=C/c1c(F)ccc([O-])c1F)c1cc(F)cc(F)c1[O-] ZINC000794940840 1030422828 /nfs/dbraw/zinc/42/28/28/1030422828.db2.gz DDLNARCJIZKSOW-HNQUOIGGSA-N -2 3 312.218 3.550 20 30 DHEDHL N#Cc1oc2ccccc2c1[N-]C(=O)c1c(F)ccc(F)c1[O-] ZINC001192694131 1038691549 /nfs/dbraw/zinc/69/15/49/1038691549.db2.gz BCQQIANOIPJVNX-UHFFFAOYSA-N -2 3 314.247 3.541 20 30 DHEDHL O=C([O-])CCc1ccc(N=Cc2cc(Cl)ccc2[O-])cc1 ZINC000739753508 600146924 /nfs/dbraw/zinc/14/69/24/600146924.db2.gz OIYYCBBDVMRRBX-UHFFFAOYSA-N -2 3 303.745 3.813 20 30 DHEDHL O=C([O-])C[C@@H](/N=C/c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000739627458 600494845 /nfs/dbraw/zinc/49/48/45/600494845.db2.gz YVEXYJRDWZHHKW-YFEUJDIGSA-N -2 3 303.745 3.681 20 30 DHEDHL CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1cc(F)ccc1[O-] ZINC000833386822 605159022 /nfs/dbraw/zinc/15/90/22/605159022.db2.gz XAOXPRAMQFZMPI-UHFFFAOYSA-N -2 3 322.723 3.719 20 30 DHEDHL Cc1cc(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)ccc1[O-] ZINC000787169032 1023768016 /nfs/dbraw/zinc/76/80/16/1023768016.db2.gz LVQHPFYBDPQZTK-YVMONPNESA-N -2 3 316.740 3.948 20 30 DHEDHL O=C(/C=C/c1ccc(Br)cc1)c1ccc([O-])cc1[O-] ZINC000038960703 183013417 /nfs/dbraw/zinc/01/34/17/183013417.db2.gz LYUNGAMWEXGUOU-FPYGCLRLSA-N -2 3 319.154 3.756 20 30 DHEDHL N#Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])ccc1[O-] ZINC001148811845 1032445639 /nfs/dbraw/zinc/44/56/39/1032445639.db2.gz OMVUMBVTWHDKTL-UHFFFAOYSA-N -2 3 323.135 3.529 20 30 DHEDHL O=C(/C=C/c1c(F)ccc([O-])c1F)c1ccc([O-])c(Cl)c1 ZINC000794946564 1030430531 /nfs/dbraw/zinc/43/05/31/1030430531.db2.gz WJGBGKBVUMNWKN-GORDUTHDSA-N -2 3 310.683 3.926 20 30 DHEDHL O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc([O-])cc1[O-] ZINC000149050418 1035714592 /nfs/dbraw/zinc/71/45/92/1035714592.db2.gz MLHPMTSMEDPUNR-LZCJLJQNSA-N -2 3 319.700 3.556 20 30 DHEDHL CC(C)(C)c1ccc(C(=O)Nc2ccc(C#N)cc2[O-])c([O-])c1 ZINC001192322922 1038629771 /nfs/dbraw/zinc/62/97/71/1038629771.db2.gz SIARHGWZTBMZPN-UHFFFAOYSA-N -2 3 310.353 3.519 20 30 DHEDHL CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccc([O-])cc1F ZINC000729931631 1019924438 /nfs/dbraw/zinc/92/44/38/1019924438.db2.gz PLGZJCFIQMDIDZ-UHFFFAOYSA-N -2 3 322.723 3.719 20 30 DHEDHL Cc1cc(C(=O)/C=C/c2cccc(C(=O)[O-])c2Cl)ccc1[O-] ZINC000787169027 1023768503 /nfs/dbraw/zinc/76/85/03/1023768503.db2.gz LVQHPFYBDPQZTK-VMPITWQZSA-N -2 3 316.740 3.948 20 30 DHEDHL COc1cc(/C=C\C(=O)c2ccc([O-])c(F)c2)cc(Cl)c1[O-] ZINC000254999793 1012717360 /nfs/dbraw/zinc/71/73/60/1012717360.db2.gz RTWBFELHPOWGHI-RQOWECAXSA-N -2 3 322.719 3.795 20 30 DHEDHL O=C(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([O-])cc1[O-] ZINC000255840824 1020422870 /nfs/dbraw/zinc/42/28/70/1020422870.db2.gz BXNIQUFXKYLHRQ-KXFIGUGUSA-N -2 3 319.700 3.556 20 30 DHEDHL O=C(/C=C\c1c(F)ccc([O-])c1F)c1cc(F)cc(F)c1[O-] ZINC000794940842 1030426163 /nfs/dbraw/zinc/42/61/63/1030426163.db2.gz DDLNARCJIZKSOW-IWQZZHSRSA-N -2 3 312.218 3.550 20 30 DHEDHL CCCCCCCCS(=O)(=O)[N-]c1cc(F)ccc1[O-] ZINC001188013392 1037786802 /nfs/dbraw/zinc/78/68/02/1037786802.db2.gz WMTAIUNUIVNQTC-UHFFFAOYSA-N -2 3 303.399 3.634 20 30 DHEDHL O=C([O-])C[C@H](/N=C\c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000739627454 600494667 /nfs/dbraw/zinc/49/46/67/600494667.db2.gz YVEXYJRDWZHHKW-KPYNCUPYSA-N -2 3 303.745 3.681 20 30 DHEDHL COc1cc(/C=C\C(=O)c2ccccc2[O-])cc(Cl)c1[O-] ZINC000255540051 1017491944 /nfs/dbraw/zinc/49/19/44/1017491944.db2.gz AXWNJPQFDSDDRP-SREVYHEPSA-N -2 3 304.729 3.656 20 30 DHEDHL O=C([O-])N1CCc2cc(N=Cc3cc(Cl)ccc3[O-])ccc21 ZINC000740529501 602232169 /nfs/dbraw/zinc/23/21/69/602232169.db2.gz KKMXVQWFYMMAPY-UHFFFAOYSA-N -2 3 316.744 3.837 20 30 DHEDHL Cc1cc(C(=O)/C=C/c2cc(C(=O)[O-])c(C)cc2C)ccc1[O-] ZINC000794936251 1030413675 /nfs/dbraw/zinc/41/36/75/1030413675.db2.gz WQEYVXGYJGOGEY-QPJJXVBHSA-N -2 3 310.349 3.912 20 30 DHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1cccc(C(=O)[O-])c1 ZINC000774115101 1036156764 /nfs/dbraw/zinc/15/67/64/1036156764.db2.gz NGDQETQGUCZXJG-RILYUOAZSA-N -2 3 312.296 3.613 20 30 DHEDHL