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(N[C@@H]1CCc2ncnn2C1)C1=NN(c2ccc(F)cc2)CC1=O ZINC000176294430 303896752 /nfs/dbraw/zinc/89/67/52/303896752.db2.gz MYHGGEJZXWVGNQ-LLVKDONJSA-N 0 2 342.334 1.053 10 0 EDAELN CNC(=O)c1ccc(NS(=O)(=O)c2cccnc2Cl)cc1 ZINC000022408600 212295591 /nfs/dbraw/zinc/29/55/91/212295591.db2.gz BVBBSXAJGOENJB-UHFFFAOYSA-N 0 2 325.777 1.895 10 0 EDAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc(Br)cc1 ZINC000021956343 212265982 /nfs/dbraw/zinc/26/59/82/212265982.db2.gz TUWLKNLXDAFLQA-LLVKDONJSA-N 0 2 338.161 1.598 10 0 EDAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc(Br)cc1 ZINC000021956343 212265985 /nfs/dbraw/zinc/26/59/85/212265985.db2.gz TUWLKNLXDAFLQA-LLVKDONJSA-N 0 2 338.161 1.598 10 0 EDAELN Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(=O)N1CCC[C@H]1CO ZINC000120978401 204772544 /nfs/dbraw/zinc/77/25/44/204772544.db2.gz WIDQJVNZOBIUNE-HNNXBMFYSA-N 0 2 342.399 1.411 10 0 EDAELN O=C(Nc1ccc(-n2cccn2)c(Cl)c1)C(=O)N1CCC[C@@H]1CO ZINC000121167994 204784586 /nfs/dbraw/zinc/78/45/86/204784586.db2.gz LTXCEARBIAFCSF-GFCCVEGCSA-N 0 2 348.790 1.448 10 0 EDAELN Cc1cc(N2CCC[C@@H](N[C@@H](C(N)=O)c3ccccc3)C2=O)n(C)n1 ZINC000174345717 207012098 /nfs/dbraw/zinc/01/20/98/207012098.db2.gz ATHLHKSSEQPSTN-GDBMZVCRSA-N 0 2 341.415 1.040 10 0 EDAELN O=c1[nH]c2[nH]c(-c3cccc(F)c3Br)nc2c(=O)[nH]1 ZINC000166557792 226162783 /nfs/dbraw/zinc/16/27/83/226162783.db2.gz NOQVYSTUGOFCOF-UHFFFAOYSA-N 0 2 325.097 1.508 10 0 EDAELN C[C@H](C(=O)c1ccc(I)cc1)S(C)(=O)=O ZINC000167642036 226195754 /nfs/dbraw/zinc/19/57/54/226195754.db2.gz MWRQMNINRYYZRZ-SSDOTTSWSA-N 0 2 338.166 1.907 10 0 EDAELN O=C(c1ccc2[n-]c(=S)oc2c1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173329052 441714800 /nfs/dbraw/zinc/71/48/00/441714800.db2.gz YQADVGHMJBGFSZ-GFCCVEGCSA-N 0 2 333.413 1.663 10 0 EDAELN Cc1ncc(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])[N@@H+]2Cc2ccccc2)o1 ZINC000630648871 451298679 /nfs/dbraw/zinc/29/86/79/451298679.db2.gz GZIAXFRNOSJXLS-CVEARBPZSA-N 0 2 343.383 1.717 10 0 EDAELN Cc1ncc(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])[N@H+]2Cc2ccccc2)o1 ZINC000630648871 451298685 /nfs/dbraw/zinc/29/86/85/451298685.db2.gz GZIAXFRNOSJXLS-CVEARBPZSA-N 0 2 343.383 1.717 10 0 EDAELN Cc1c(NS(=O)(=O)c2cnccc2Cl)cccc1C(N)=O ZINC000071204023 202340793 /nfs/dbraw/zinc/34/07/93/202340793.db2.gz YJKKEJUANSWWSN-UHFFFAOYSA-N 0 2 325.777 1.943 10 0 EDAELN Cc1sc2[nH]c(=S)n(CCNC(=O)N(C)C)c(=O)c2c1C ZINC000147338017 205364763 /nfs/dbraw/zinc/36/47/63/205364763.db2.gz XGGKLMSZANDCHT-UHFFFAOYSA-N 0 2 326.447 1.635 10 0 EDAELN Cc1c(N)cc(Br)cc1S(=O)(=O)Nc1nncs1 ZINC000161675464 206363183 /nfs/dbraw/zinc/36/31/83/206363183.db2.gz SXWZBERSSWBZJD-UHFFFAOYSA-N 0 2 349.235 1.992 10 0 EDAELN O=C([O-])C1CCC(NC(=O)N2CC[C@H](Oc3cc[nH+]cc3)C2)CC1 ZINC000263490094 139344761 /nfs/dbraw/zinc/34/47/61/139344761.db2.gz QWHLNDVISBSSCQ-PIMMBPRGSA-N 0 2 333.388 1.888 10 0 EDAELN CC(F)(F)CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630653247 451303630 /nfs/dbraw/zinc/30/36/30/451303630.db2.gz USKWYGLPHQVDNG-CHWSQXEVSA-N 0 2 326.343 1.876 10 0 EDAELN CC(F)(F)CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630653247 451303634 /nfs/dbraw/zinc/30/36/34/451303634.db2.gz USKWYGLPHQVDNG-CHWSQXEVSA-N 0 2 326.343 1.876 10 0 EDAELN O=C([O-])[C@@H]1CC[C@H](C(=O)NCCn2cccc2)[N@@H+]1Cc1ccccc1 ZINC000630658366 451310273 /nfs/dbraw/zinc/31/02/73/451310273.db2.gz BUSABKJRLZNNKI-SJORKVTESA-N 0 2 341.411 1.722 10 0 EDAELN O=C([O-])[C@@H]1CC[C@H](C(=O)NCCn2cccc2)[N@H+]1Cc1ccccc1 ZINC000630658366 451310275 /nfs/dbraw/zinc/31/02/75/451310275.db2.gz BUSABKJRLZNNKI-SJORKVTESA-N 0 2 341.411 1.722 10 0 EDAELN C[C@@H]1OCC[C@]1(C)NC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630670758 451327908 /nfs/dbraw/zinc/32/79/08/451327908.db2.gz DYXZDRKXZCJSHG-AMVTXUCVSA-N 0 2 346.427 1.788 10 0 EDAELN C[C@@H]1OCC[C@]1(C)NC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630670758 451327914 /nfs/dbraw/zinc/32/79/14/451327914.db2.gz DYXZDRKXZCJSHG-AMVTXUCVSA-N 0 2 346.427 1.788 10 0 EDAELN CCc1nnc([C@H]2CN(C(=O)c3cc(F)c(O)c(F)c3)CCO2)[nH]1 ZINC000186838983 529701977 /nfs/dbraw/zinc/70/19/77/529701977.db2.gz QKEDTIUKBRLCKG-LLVKDONJSA-N 0 2 338.314 1.565 10 0 EDAELN CCc1nc([C@H]2CN(C(=O)c3cc(F)c(O)c(F)c3)CCO2)n[nH]1 ZINC000186838983 529701978 /nfs/dbraw/zinc/70/19/78/529701978.db2.gz QKEDTIUKBRLCKG-LLVKDONJSA-N 0 2 338.314 1.565 10 0 EDAELN Cc1c(O)n(-c2ccc(Cl)c(Br)c2)c(=O)[nH]c1=O ZINC000157779641 206156440 /nfs/dbraw/zinc/15/64/40/206156440.db2.gz ALSDTARONXHXQS-UHFFFAOYSA-N 0 2 331.553 1.956 10 0 EDAELN CCOCC[N@@H+]1CCN(C(=O)[C@H]2[NH2+]CCc3ccccc32)C[C@@H]1CC ZINC000168090244 442223024 /nfs/dbraw/zinc/22/30/24/442223024.db2.gz OXRDXFNLKUKAEH-HKUYNNGSSA-N 0 2 345.487 1.833 10 0 EDAELN CCOC(=O)[C@@H](C(C)=O)S(=O)(=O)c1ccc(O)c2ncccc12 ZINC000584653341 448589682 /nfs/dbraw/zinc/58/96/82/448589682.db2.gz CSDCCWMIEJFSGH-CQSZACIVSA-N 0 2 337.353 1.235 10 0 EDAELN CCOC(=O)C(C(C)=O)S(=O)(=O)c1ccc(O)c2ncccc12 ZINC000584653341 448589685 /nfs/dbraw/zinc/58/96/85/448589685.db2.gz CSDCCWMIEJFSGH-CQSZACIVSA-N 0 2 337.353 1.235 10 0 EDAELN O=S(=O)(Nc1ccccc1S(=O)(=O)C(F)F)c1cn[nH]c1 ZINC000040828230 213392119 /nfs/dbraw/zinc/39/21/19/213392119.db2.gz QWTQABQYYIJZFS-UHFFFAOYSA-N 0 2 337.329 1.207 10 0 EDAELN NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cnccc1Cl ZINC000071204394 202340550 /nfs/dbraw/zinc/34/05/50/202340550.db2.gz OZPCWPUZIGZFAS-UHFFFAOYSA-N 0 2 347.805 1.183 10 0 EDAELN Cn1cc[nH+]c1CNS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000071275822 202343530 /nfs/dbraw/zinc/34/35/30/202343530.db2.gz CNWVHYOVWMTICS-UHFFFAOYSA-N 0 2 329.765 1.250 10 0 EDAELN Cc1cc(NC(=O)C[NH+]2CC(C(=O)[O-])C2)ccc1Br ZINC000071173676 203086643 /nfs/dbraw/zinc/08/66/43/203086643.db2.gz OVWSDCSGBWKUKI-UHFFFAOYSA-N 0 2 327.178 1.712 10 0 EDAELN O=C([O-])CCC(=O)NCCc1cn2cc(C(F)(F)F)ccc2[nH+]1 ZINC000071491589 203099208 /nfs/dbraw/zinc/09/92/08/203099208.db2.gz KFGIWCZFWBWOIL-UHFFFAOYSA-N 0 2 329.278 1.877 10 0 EDAELN C[C@@H](C(=O)[O-])S(=O)(=O)Nc1nc(-c2ccc(C[NH3+])s2)cs1 ZINC000049053175 204365450 /nfs/dbraw/zinc/36/54/50/204365450.db2.gz RQUIDEVVANZYRA-LURJTMIESA-N 0 2 347.443 1.545 10 0 EDAELN O=C(NCCCN1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1O ZINC000109688705 272923729 /nfs/dbraw/zinc/92/37/29/272923729.db2.gz SQELJBYATXFUNT-UHFFFAOYSA-N 0 2 345.182 1.968 10 0 EDAELN C[C@H]1CN(C(=O)c2cc(F)c(F)c([O-])c2F)C[C@@H]1[NH+]1CCOCC1 ZINC000180087465 442539480 /nfs/dbraw/zinc/53/94/80/442539480.db2.gz WTIRJWNZNIVOGI-CABZTGNLSA-N 0 2 344.333 1.602 10 0 EDAELN C[C@H](C[N@@H+](C)Cc1ccccc1)NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000180354195 442585406 /nfs/dbraw/zinc/58/54/06/442585406.db2.gz AIOLTXNCHMZVGS-SJORKVTESA-N 0 2 348.491 1.527 10 0 EDAELN C[C@H](NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1)[C@@H]1CCOC1 ZINC000630647380 451297379 /nfs/dbraw/zinc/29/73/79/451297379.db2.gz HRODFHGFGAXNQT-ORQFMDKSSA-N 0 2 346.427 1.645 10 0 EDAELN C[C@H](NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1)[C@@H]1CCOC1 ZINC000630647380 451297383 /nfs/dbraw/zinc/29/73/83/451297383.db2.gz HRODFHGFGAXNQT-ORQFMDKSSA-N 0 2 346.427 1.645 10 0 EDAELN Cc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)[O-])[N@@H+]2Cc2ccccc2)no1 ZINC000630647689 451297672 /nfs/dbraw/zinc/29/76/72/451297672.db2.gz MDHUTXPJSGPDIE-JKSUJKDBSA-N 0 2 343.383 1.717 10 0 EDAELN Cc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)[O-])[N@H+]2Cc2ccccc2)no1 ZINC000630647689 451297675 /nfs/dbraw/zinc/29/76/75/451297675.db2.gz MDHUTXPJSGPDIE-JKSUJKDBSA-N 0 2 343.383 1.717 10 0 EDAELN CC[C@H](CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1)OC ZINC000630653943 451304524 /nfs/dbraw/zinc/30/45/24/451304524.db2.gz UPGZIXUQQGQEBM-OWCLPIDISA-N 0 2 334.416 1.645 10 0 EDAELN CC[C@H](CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1)OC ZINC000630653943 451304527 /nfs/dbraw/zinc/30/45/27/451304527.db2.gz UPGZIXUQQGQEBM-OWCLPIDISA-N 0 2 334.416 1.645 10 0 EDAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)N[C@H]2CCCOC2)[N@@H+]1Cc1ccccc1 ZINC000630661060 451315289 /nfs/dbraw/zinc/31/52/89/451315289.db2.gz YWAWKEIXSQGPAJ-JYJNAYRXSA-N 0 2 332.400 1.399 10 0 EDAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)N[C@H]2CCCOC2)[N@H+]1Cc1ccccc1 ZINC000630661060 451315293 /nfs/dbraw/zinc/31/52/93/451315293.db2.gz YWAWKEIXSQGPAJ-JYJNAYRXSA-N 0 2 332.400 1.399 10 0 EDAELN Nc1ccc(S(=O)(=O)Nc2nncs2)cc1Br ZINC000071384231 203093567 /nfs/dbraw/zinc/09/35/67/203093567.db2.gz DKTPEMQAOLLUOS-UHFFFAOYSA-N 0 2 335.208 1.684 10 0 EDAELN O=C(Nc1ccc(Cl)cc1OC(F)F)C(=O)N1CCC[C@@H]1CO ZINC000121160952 204784578 /nfs/dbraw/zinc/78/45/78/204784578.db2.gz ZGZPNMIWMQTLDQ-SECBINFHSA-N 0 2 348.733 1.863 10 0 EDAELN CN(CCCN1CC[NH+](C)CC1)C(=O)[C@@H](Cc1ccccc1)[NH+](C)C ZINC000112911240 441565103 /nfs/dbraw/zinc/56/51/03/441565103.db2.gz FHTPQGPUDCRLBY-LJQANCHMSA-N 0 2 346.519 1.255 10 0 EDAELN NC(=O)c1c(Br)ccc(I)c1O ZINC000575690172 447879706 /nfs/dbraw/zinc/87/97/06/447879706.db2.gz AHXQLAKJQMSKRD-UHFFFAOYSA-N 0 2 341.930 1.858 10 0 EDAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)NC2CCOCC2)[N@@H+]1Cc1ccccc1 ZINC000630656442 451308332 /nfs/dbraw/zinc/30/83/32/451308332.db2.gz JHGFYZLPGLJTBK-HOTGVXAUSA-N 0 2 332.400 1.399 10 0 EDAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)NC2CCOCC2)[N@H+]1Cc1ccccc1 ZINC000630656442 451308335 /nfs/dbraw/zinc/30/83/35/451308335.db2.gz JHGFYZLPGLJTBK-HOTGVXAUSA-N 0 2 332.400 1.399 10 0 EDAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)NCCn2cccc2)[N@@H+]1Cc1ccccc1 ZINC000630658365 451309522 /nfs/dbraw/zinc/30/95/22/451309522.db2.gz BUSABKJRLZNNKI-IRXDYDNUSA-N 0 2 341.411 1.722 10 0 EDAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)NCCn2cccc2)[N@H+]1Cc1ccccc1 ZINC000630658365 451309526 /nfs/dbraw/zinc/30/95/26/451309526.db2.gz BUSABKJRLZNNKI-IRXDYDNUSA-N 0 2 341.411 1.722 10 0 EDAELN O=C([O-])CN1CCCC[C@@H]([NH+]2CCN(Cc3ccccc3)CC2)C1=O ZINC000643874010 452773223 /nfs/dbraw/zinc/77/32/23/452773223.db2.gz MCPVIEKUUKNWFX-QGZVFWFLSA-N 0 2 345.443 1.270 10 0 EDAELN CCNc1ncc(Br)cc1C(=O)NC[C@H](C)[S@@](C)=O ZINC000166286898 528443055 /nfs/dbraw/zinc/44/30/55/528443055.db2.gz CXBYKHGGNKFIHM-RLBGWGEZSA-N 0 2 348.266 1.773 10 0 EDAELN NS(=O)(=O)Oc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 ZINC000090711783 201373859 /nfs/dbraw/zinc/37/38/59/201373859.db2.gz KZXXHRGNXKQJOZ-UHFFFAOYSA-N 0 2 333.321 1.748 10 0 EDAELN COc1ccccc1NC(=O)c1cc2c(=O)[nH]c(=O)nc-2[nH]c1C ZINC000072451953 203226604 /nfs/dbraw/zinc/22/66/04/203226604.db2.gz UNSBMOQDRWNDNV-UHFFFAOYSA-N 0 2 326.312 1.593 10 0 EDAELN C[C@H](C(=O)[O-])S(=O)(=O)Nc1nc(-c2ccc(C[NH3+])s2)cs1 ZINC000049053179 204364755 /nfs/dbraw/zinc/36/47/55/204364755.db2.gz RQUIDEVVANZYRA-ZCFIWIBFSA-N 0 2 347.443 1.545 10 0 EDAELN Cc1cc(C(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)c2cnn(C)c2n1 ZINC000329173658 301091374 /nfs/dbraw/zinc/09/13/74/301091374.db2.gz LMCJJOZPPBXAPJ-GFCCVEGCSA-N 0 2 341.375 1.468 10 0 EDAELN CC[NH+](CC)[C@H](CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000104778566 441206449 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