smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408892213 528616842 /nfs/dbraw/zinc/61/68/42/528616842.db2.gz HHJYDKXKDLTOGA-QNGOZBTKSA-N -1 3 399.446 4.813 40 10 GJCBHM CCOC(=O)c1cccc(N[C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])c1 ZINC000027644728 206032314 /nfs/dbraw/zinc/03/23/14/206032314.db2.gz WFPSPUGQVDBURD-JOCHJYFZSA-N -1 3 399.450 4.714 40 10 GJCBHM CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000031923569 570507750 /nfs/dbraw/zinc/50/77/50/570507750.db2.gz CJCLOJYYXSFFKS-GOTSBHOMSA-N -1 3 383.532 4.920 40 10 GJCBHM CCCCC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21 ZINC000004903411 209542382 /nfs/dbraw/zinc/54/23/82/209542382.db2.gz XATDMGFEKQWBEG-JOCHJYFZSA-N -1 3 378.428 4.849 40 10 GJCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(OCC)cc1 ZINC000103918949 528065140 /nfs/dbraw/zinc/06/51/40/528065140.db2.gz IIFNAVDMZHDMPP-JWGURIENSA-N -1 3 393.487 4.983 40 10 GJCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000112121082 528065300 /nfs/dbraw/zinc/06/53/00/528065300.db2.gz OQWKRDOHRLOJAI-UYRXBGFRSA-N -1 3 382.395 4.623 40 10 GJCBHM CCOc1cc([C@H](Nc2cccnc2)c2ccc3cccnc3c2[O-])ccc1O ZINC000004414022 204045166 /nfs/dbraw/zinc/04/51/66/204045166.db2.gz PSDYGWAYBMFJSE-NRFANRHFSA-N -1 3 387.439 4.641 40 10 GJCBHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccccc2)=N[C@@H](c2ccco2)N1 ZINC000005027371 570658225 /nfs/dbraw/zinc/65/82/25/570658225.db2.gz QXHILNQOTGWIEY-FXAWDEMLSA-N -1 3 397.272 4.970 40 10 GJCBHM CCc1ccccc1N=C(C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017077021 570916369 /nfs/dbraw/zinc/91/63/69/570916369.db2.gz RIJBLJIFEUEGRQ-UYRXBGFRSA-N -1 3 376.485 4.967 40 10 GJCBHM CCCCC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21 ZINC000004903410 204088228 /nfs/dbraw/zinc/08/82/28/204088228.db2.gz XATDMGFEKQWBEG-QFIPXVFZSA-N -1 3 378.428 4.849 40 10 GJCBHM CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Cl)c1[O-] ZINC000000668148 206210987 /nfs/dbraw/zinc/21/09/87/206210987.db2.gz IUSOXSLCQBAAGB-OVCLIPMQSA-N -1 3 391.254 4.904 40 10 GJCBHM Cc1ccnc(N[C@H](c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000045944553 209196218 /nfs/dbraw/zinc/19/62/18/209196218.db2.gz JGAQVXXYNMYEGH-LJQANCHMSA-N -1 3 376.847 4.894 40 10 GJCBHM Cc1ccnc(N[C@@H](c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000045944551 209194530 /nfs/dbraw/zinc/19/45/30/209194530.db2.gz JGAQVXXYNMYEGH-IBGZPJMESA-N -1 3 376.847 4.894 40 10 GJCBHM CC(=Nc1ccc(Cl)cc1C)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000101615658 570716490 /nfs/dbraw/zinc/71/64/90/570716490.db2.gz MGDNEMRAFCVGOX-PDGQHHTCSA-N -1 3 384.823 4.665 40 10 GJCBHM Cc1cccnc1N[C@@H](c1cccnc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000046085508 212056254 /nfs/dbraw/zinc/05/62/54/212056254.db2.gz WEGIIIJERGFKDD-SFHVURJKSA-N -1 3 376.847 4.894 40 10 GJCBHM O=C([N-]c1c(Cl)cc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccco1 ZINC000004954388 570646606 /nfs/dbraw/zinc/64/66/06/570646606.db2.gz QKKRICPFGLIDTD-UHFFFAOYSA-N -1 3 386.190 4.614 40 10 GJCBHM CCOC(=O)c1cccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])c1 ZINC000027644763 206032038 /nfs/dbraw/zinc/03/20/38/206032038.db2.gz AOTYQFFSROTLFT-OAQYLSRUSA-N -1 3 399.450 4.714 40 10 GJCBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccccc1 ZINC000408528027 528146038 /nfs/dbraw/zinc/14/60/38/528146038.db2.gz DWCAXTSYNOHONK-WJDWOHSUSA-N -1 3 384.277 4.784 40 10 GJCBHM CCOc1ccc(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000017080179 570918472 /nfs/dbraw/zinc/91/84/72/570918472.db2.gz GVDQGPKOBKZDSZ-UYRXBGFRSA-N -1 3 392.484 4.804 40 10 GJCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000103919201 528065125 /nfs/dbraw/zinc/06/51/25/528065125.db2.gz TYIVNOFIIXGVCW-QNGOZBTKSA-N -1 3 379.460 4.593 40 10 GJCBHM Cc1cccc(N[C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])n1 ZINC000045944548 209194990 /nfs/dbraw/zinc/19/49/90/209194990.db2.gz VQNWSJCXINAUOY-IBGZPJMESA-N -1 3 376.847 4.894 40 10 GJCBHM CC[C@@H](c1ccc([O-])c(CN2CCOCC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000031923566 570507705 /nfs/dbraw/zinc/50/77/05/570507705.db2.gz CJCLOJYYXSFFKS-PKTZIBPZSA-N -1 3 383.532 4.920 40 10 GJCBHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccccc2)=N[C@@H](c2ccco2)N1 ZINC000005027373 570658205 /nfs/dbraw/zinc/65/82/05/570658205.db2.gz QXHILNQOTGWIEY-YLJYHZDGSA-N -1 3 397.272 4.970 40 10 GJCBHM COc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc(Cl)c1[O-] ZINC000409326708 533472946 /nfs/dbraw/zinc/47/29/46/533472946.db2.gz DRKACQMUZVYZGJ-OQLLNIDSSA-N -1 3 391.901 4.768 40 10 GJCBHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccccc2)=N[C@H](c2ccco2)N1 ZINC000005027370 570658260 /nfs/dbraw/zinc/65/82/60/570658260.db2.gz QXHILNQOTGWIEY-PXNSSMCTSA-N -1 3 397.272 4.970 40 10 GJCBHM Cc1ccc2ccc([C@@H](Nc3ccc(Cl)cn3)c3cccnc3)c([O-])c2n1 ZINC000046085455 212056761 /nfs/dbraw/zinc/05/67/61/212056761.db2.gz QMAIKXRUUCOFEM-IBGZPJMESA-N -1 3 376.847 4.894 40 10 GJCBHM CCOC(=O)c1ccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1 ZINC000027644685 209177875 /nfs/dbraw/zinc/17/78/75/209177875.db2.gz BVUUHWDKLASZTQ-OAQYLSRUSA-N -1 3 399.450 4.714 40 10 GJCBHM CCC(=Nc1ccc(Br)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000136054929 570494661 /nfs/dbraw/zinc/49/46/61/570494661.db2.gz VSFSKOSEZYNWIA-ZCXUNETKSA-N -1 3 384.277 4.948 40 10 GJCBHM CCc1ccc(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000017077022 570916352 /nfs/dbraw/zinc/91/63/52/570916352.db2.gz HVFVXINSULGQBG-UYRXBGFRSA-N -1 3 376.485 4.967 40 10 GJCBHM Cc1cccc(N[C@H](c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])n1 ZINC000045944563 212118816 /nfs/dbraw/zinc/11/88/16/212118816.db2.gz ZJJIHNSLPQUSGC-LJQANCHMSA-N -1 3 376.847 4.894 40 10 GJCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112120195 528064988 /nfs/dbraw/zinc/06/49/88/528064988.db2.gz JGEOAQSEMDWXKO-HKWRFOASSA-N -1 3 378.432 4.792 40 10 GJCBHM COc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)cc(Cl)c1[O-] ZINC000104132426 570726809 /nfs/dbraw/zinc/72/68/09/570726809.db2.gz FCRXSADZPPJXMG-MKMNVTDBSA-N -1 3 377.227 4.514 40 10 GJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000058850479 570648246 /nfs/dbraw/zinc/64/82/46/570648246.db2.gz WMNVTWJNRYCMES-UHFFFAOYSA-N -1 3 394.418 4.914 40 10 GJCBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000013575654 570759780 /nfs/dbraw/zinc/75/97/80/570759780.db2.gz WDSSBYFCANCORA-WQRHYEAKSA-N -1 3 384.277 4.784 40 10 GJCBHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccccc2)=N[C@H](c2ccco2)N1 ZINC000005027372 570658150 /nfs/dbraw/zinc/65/81/50/570658150.db2.gz QXHILNQOTGWIEY-XLIONFOSSA-N -1 3 397.272 4.970 40 10 GJCBHM CCOc1cc2c(cc1OCC)[C@H](c1cc(Cl)cc(Cl)c1[O-])NCC2 ZINC000022063316 570961563 /nfs/dbraw/zinc/96/15/63/570961563.db2.gz UIPPHNFLELONTR-GOSISDBHSA-N -1 3 382.287 4.732 40 10 GJCBHM COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc(Cl)c1[O-] ZINC000409332453 533472753 /nfs/dbraw/zinc/47/27/53/533472753.db2.gz RPZYYUPCBJVWLP-RIYZIHGNSA-N -1 3 395.864 4.599 40 10 GJCBHM Cc1cccc(N[C@@H](c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])n1 ZINC000045944561 206263299 /nfs/dbraw/zinc/26/32/99/206263299.db2.gz ZJJIHNSLPQUSGC-IBGZPJMESA-N -1 3 376.847 4.894 40 10 GJCBHM CN(C)c1ccc([C@H](Nc2nccs2)c2ccc3cccnc3c2[O-])cc1 ZINC000001088554 206350973 /nfs/dbraw/zinc/35/09/73/206350973.db2.gz VAKNIWSLDYEJPW-SFHVURJKSA-N -1 3 376.485 4.664 40 10 GJCBHM CCOC(=O)c1ccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1 ZINC000027644679 212108248 /nfs/dbraw/zinc/10/82/48/212108248.db2.gz BVUUHWDKLASZTQ-NRFANRHFSA-N -1 3 399.450 4.714 40 10 GJCBHM COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408997968 533267481 /nfs/dbraw/zinc/26/74/81/533267481.db2.gz PLHPACFMBQHKSP-STZFKDTASA-N -1 3 399.446 4.731 40 10 GJCBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000100535677 570709220 /nfs/dbraw/zinc/70/92/20/570709220.db2.gz GBAJYLXGOHSYEU-MHWRWJLKSA-N -1 3 390.668 4.821 40 10 GJCBHM CN(C)c1ccc([C@@H](Nc2nccs2)c2ccc3cccnc3c2[O-])cc1 ZINC000001088555 206351103 /nfs/dbraw/zinc/35/11/03/206351103.db2.gz VAKNIWSLDYEJPW-GOSISDBHSA-N -1 3 376.485 4.664 40 10 GJCBHM Cc1ccc(N[C@@H](c2ccncc2)c2cc(Cl)c3cccnc3c2[O-])nc1 ZINC000045944572 206264162 /nfs/dbraw/zinc/26/41/62/206264162.db2.gz UNWQXLZTGADYJS-IBGZPJMESA-N -1 3 376.847 4.894 40 10 GJCBHM CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000031923575 207389350 /nfs/dbraw/zinc/38/93/50/207389350.db2.gz CJCLOJYYXSFFKS-XZOQPEGZSA-N -1 3 383.532 4.920 40 10 GJCBHM CCOC(=O)c1cccc(N[C@H](c2ccccn2)c2ccc3cccnc3c2[O-])c1 ZINC000027644735 221656604 /nfs/dbraw/zinc/65/66/04/221656604.db2.gz WFPSPUGQVDBURD-QFIPXVFZSA-N -1 3 399.450 4.714 40 10 GJCBHM O=C1c2ccccc2C(=O)c2c(Nc3ccc(Br)cc3)ccc([O-])c21 ZINC000004824950 570409151 /nfs/dbraw/zinc/40/91/51/570409151.db2.gz JNXCDOQOYHNHFB-UHFFFAOYSA-N -1 3 394.224 4.674 40 10 GJCBHM CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000031923572 570507644 /nfs/dbraw/zinc/50/76/44/570507644.db2.gz CJCLOJYYXSFFKS-DHIUTWEWSA-N -1 3 383.532 4.920 40 10 GJCBHM COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc(Cl)c1[O-] ZINC000409330374 533473055 /nfs/dbraw/zinc/47/30/55/533473055.db2.gz LMOLEKOIGOJONK-VGOFMYFVSA-N -1 3 395.864 4.599 40 10 GJCBHM Cc1ccc(CN2C(=O)/C(=C/c3cc(Cl)ccc3[O-])SC2=S)cc1 ZINC000409052232 570696151 /nfs/dbraw/zinc/69/61/51/570696151.db2.gz GUVPWQYTVDIEJR-SXGWCWSVSA-N -1 3 375.902 4.755 40 10 GJCBHM CC(=Nc1ccccc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000017081444 570919460 /nfs/dbraw/zinc/91/94/60/570919460.db2.gz GYZBYIZAUMBUDB-PGMHBOJBSA-N -1 3 398.422 4.732 40 10 GJCBHM Cc1ccc2ccc([C@H](Nc3ccc(Cl)cn3)c3cccnc3)c([O-])c2n1 ZINC000046085454 209108636 /nfs/dbraw/zinc/10/86/36/209108636.db2.gz QMAIKXRUUCOFEM-LJQANCHMSA-N -1 3 376.847 4.894 40 10 GJCBHM Cc1ccc(N[C@H](c2ccncc2)c2cc(Cl)c3cccnc3c2[O-])nc1 ZINC000045944574 206263378 /nfs/dbraw/zinc/26/33/78/206263378.db2.gz UNWQXLZTGADYJS-LJQANCHMSA-N -1 3 376.847 4.894 40 10 GJCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccccc3)ccc2O)c2ccccc12 ZINC000016779670 207078082 /nfs/dbraw/zinc/07/80/82/207078082.db2.gz IWDDCPCBCZDDFQ-UHFFFAOYSA-N -1 3 392.480 4.754 40 10 GJCBHM Cc1cc(CNC(=O)c2ccc3[n-]c(Cl)nc3c2)c(C)n1-c1ccccc1 ZINC000225985983 208986131 /nfs/dbraw/zinc/98/61/31/208986131.db2.gz GSLATWPPGWDYDB-UHFFFAOYSA-N -1 3 378.863 4.554 40 10 GJCBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000096793233 209015743 /nfs/dbraw/zinc/01/57/43/209015743.db2.gz WDSSBYFCANCORA-WOJGMQOQSA-N -1 3 384.277 4.784 40 10 GJCBHM O=C1/C(=C\c2cc(Br)ccc2[O-])SC(=S)N1c1ccccc1 ZINC000004661929 570729106 /nfs/dbraw/zinc/72/91/06/570729106.db2.gz PUYRVUPSCDIUAE-NTEUORMPSA-N -1 3 392.299 4.561 40 10 GJCBHM CCOc1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc(Cl)c1[O-] ZINC000001084662 212215364 /nfs/dbraw/zinc/21/53/64/212215364.db2.gz GEQYZPRJTDCPHI-RQZCQDPDSA-N -1 3 384.863 4.867 40 10 GJCBHM COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408892873 533267646 /nfs/dbraw/zinc/26/76/46/533267646.db2.gz KMACVNZUTRCESA-STZFKDTASA-N -1 3 399.446 4.731 40 10 GJCBHM CCOC(=O)c1cccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])c1 ZINC000027644755 570542607 /nfs/dbraw/zinc/54/26/07/570542607.db2.gz AOTYQFFSROTLFT-NRFANRHFSA-N -1 3 399.450 4.714 40 10 GJCBHM CCOc1cc2c(cc1OCC)[C@@H](c1cc(Cl)cc(Cl)c1[O-])NCC2 ZINC000022063320 208811436 /nfs/dbraw/zinc/81/14/36/208811436.db2.gz UIPPHNFLELONTR-SFHVURJKSA-N -1 3 382.287 4.732 40 10 GJCBHM CCOc1cc([C@@H](Nc2cccnc2)c2ccc3cccnc3c2[O-])ccc1O ZINC000004414024 570374494 /nfs/dbraw/zinc/37/44/94/570374494.db2.gz PSDYGWAYBMFJSE-OAQYLSRUSA-N -1 3 387.439 4.641 40 10 GJCBHM Cc1cc(CN(C)C(=O)c2ccc3[n-]c(Cl)nc3c2)c(C)n1-c1ccccc1 ZINC000225985804 570638145 /nfs/dbraw/zinc/63/81/45/570638145.db2.gz FFPPERDJXVCZMC-UHFFFAOYSA-N -1 3 392.890 4.896 40 10 GJCBHM CC(=Nc1cccc(Cl)c1C)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000101615663 570716436 /nfs/dbraw/zinc/71/64/36/570716436.db2.gz CWHZNXJLXZQUES-PDGQHHTCSA-N -1 3 384.823 4.665 40 10 GJCBHM CC(=Nc1ccc(Br)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112122360 527540658 /nfs/dbraw/zinc/54/06/58/527540658.db2.gz SDZCXBXIVIBTNO-BOPFTXTBSA-N -1 3 388.240 4.697 40 10 GJCBHM COc1ccc(N=C(C)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000017078292 570917274 /nfs/dbraw/zinc/91/72/74/570917274.db2.gz KEHDMPGIWQMPFL-XLNRJJMWSA-N -1 3 383.451 4.832 40 10 GJCBHM