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(CSc1ccncc1)N1CCC[C@@H]1c1cccc2ccccc21 ZINC000056362843 214372457 /nfs/dbraw/zinc/37/24/57/214372457.db2.gz OETDRLMYUPQVSO-HXUWFJFHSA-N 0 0 348.471 4.691 20 0 EJADRN O=C(CCC(=O)c1cccs1)NC1(c2ccc(Cl)cc2)CCC1 ZINC000056378505 214374126 /nfs/dbraw/zinc/37/41/26/214374126.db2.gz CNNWKLCGAKBXSC-UHFFFAOYSA-N 0 0 347.867 4.560 20 0 EJADRN COc1c(F)cc(NC(=O)N[C@H](C)c2cc3ccccc3o2)cc1F ZINC000056718071 214384922 /nfs/dbraw/zinc/38/49/22/214384922.db2.gz JZQCXYFHJJPIJG-SNVBAGLBSA-N 0 0 346.333 4.602 20 0 EJADRN Cc1nc(-c2cccc(NC(=O)N[C@H]3CCCC[C@@H]3C)c2)oc1C ZINC000056730401 214386517 /nfs/dbraw/zinc/38/65/17/214386517.db2.gz BTAJGXOVVMULGD-SJCJKPOMSA-N 0 0 327.428 4.659 20 0 EJADRN C[C@@H](c1cccs1)N(C)C(=O)N[C@H]1CCc2c1cccc2Cl ZINC000056901178 214394649 /nfs/dbraw/zinc/39/46/49/214394649.db2.gz FUHVWYUALHJSQY-NHYWBVRUSA-N 0 0 334.872 4.791 20 0 EJADRN O=C(Nc1ccccc1Br)c1csc2ccccc12 ZINC000049942935 214036306 /nfs/dbraw/zinc/03/63/06/214036306.db2.gz OCDKWUCDYAYYKG-UHFFFAOYSA-N 0 0 332.222 4.916 20 0 EJADRN CC[C@H](NC(=O)N(C)[C@@H](C)c1ccncc1)c1ccc(Cl)cc1 ZINC000129288523 529486398 /nfs/dbraw/zinc/48/63/98/529486398.db2.gz WBYCOCDLQSXWNF-GUYCJALGSA-N 0 0 331.847 4.589 20 0 EJADRN O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)C1CCCCC1 ZINC000058574847 214597343 /nfs/dbraw/zinc/59/73/43/214597343.db2.gz GZBRSRYXUQRHHL-YTZBPGPESA-N 0 0 345.486 4.980 20 0 EJADRN COc1cccc(CC(=O)Nc2cccc(Nc3ccccc3)c2)c1 ZINC000098076361 219079512 /nfs/dbraw/zinc/07/95/12/219079512.db2.gz RVARXEQYEYBKHI-UHFFFAOYSA-N 0 0 332.403 4.620 20 0 EJADRN Clc1cc(Cl)c2nc(CSc3nc4ccccc4[nH]3)cn2c1 ZINC000060333888 214632561 /nfs/dbraw/zinc/63/25/61/214632561.db2.gz WDXKUZVRLVRMJS-UHFFFAOYSA-N 0 0 349.246 4.810 20 0 EJADRN Cc1nc([C@@H](C)N[C@@H](C)c2ccc(Br)cc2)cs1 ZINC000049525270 214013706 /nfs/dbraw/zinc/01/37/06/214013706.db2.gz XWBGBLWTDPQGTP-VHSXEESVSA-N 0 0 325.275 4.626 20 0 EJADRN Cc1ccccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1 ZINC000064527050 214790287 /nfs/dbraw/zinc/79/02/87/214790287.db2.gz MLDMXXWILKZITA-UHFFFAOYSA-N 0 0 336.822 4.640 20 0 in-vivo EJADRN Cc1cccc(CNc2nc(-c3cccnc3)nc3ccccc32)c1 ZINC000004267192 210155107 /nfs/dbraw/zinc/15/51/07/210155107.db2.gz QOIUEXUOSTZEIN-UHFFFAOYSA-N 0 0 326.403 4.612 20 0 EJADRN Cc1sc2[nH]c([C@@H](C)Sc3ccc(F)cc3)nc(=O)c2c1C ZINC000004251675 210153261 /nfs/dbraw/zinc/15/32/61/210153261.db2.gz XFOMILLBTFRSRA-SNVBAGLBSA-N 0 0 334.441 4.594 20 0 EJADRN O=C(Nc1ccc(F)cc1Br)c1ccc(Cl)s1 ZINC000048194303 213894204 /nfs/dbraw/zinc/89/42/04/213894204.db2.gz WLHDTQXQLIQQTN-UHFFFAOYSA-N 0 0 334.597 4.555 20 0 EJADRN CCn1c(=O)c2ccccc2nc1S[C@@H]1CCCc2ccccc21 ZINC000046861260 213813511 /nfs/dbraw/zinc/81/35/11/213813511.db2.gz SEZYRJNGORJPRI-GOSISDBHSA-N 0 0 336.460 4.586 20 0 EJADRN Cc1c2cccc(Cl)c2oc1C(=O)Nc1cnn(C(C)(C)C)c1 ZINC000065923803 215001024 /nfs/dbraw/zinc/00/10/24/215001024.db2.gz GCUKNDFIPFMWBP-UHFFFAOYSA-N 0 0 331.803 4.598 20 0 EJADRN CSCc1c2ccccc2oc1C(=O)Nc1cc(F)ccc1C ZINC000003566226 210056448 /nfs/dbraw/zinc/05/64/48/210056448.db2.gz OROPPWNBTTXQPC-UHFFFAOYSA-N 0 0 329.396 4.996 20 0 EJADRN COc1ccc2oc(C(=O)Nc3ccccc3OC(F)F)c(C)c2c1 ZINC000003550704 210053413 /nfs/dbraw/zinc/05/34/13/210053413.db2.gz UZSJYHFLNPMHSO-UHFFFAOYSA-N 0 0 347.317 4.604 20 0 EJADRN COc1ccc(-c2nc(-c3ccc(OC)cc3OC)cs2)cc1 ZINC000003547710 210052399 /nfs/dbraw/zinc/05/23/99/210052399.db2.gz MLILIPRZJMPWNB-UHFFFAOYSA-N 0 0 327.405 4.503 20 0 EJADRN Cc1cccc2sc(NC(=O)COc3ccc(Cl)cc3C)nc21 ZINC000003558922 210054768 /nfs/dbraw/zinc/05/47/68/210054768.db2.gz LYPJQESFIAAZFA-UHFFFAOYSA-N 0 0 346.839 4.584 20 0 EJADRN CC(C)(C)c1ncc(C(=O)N2CCCCC[C@H]2c2ccncc2)s1 ZINC000067482015 215151655 /nfs/dbraw/zinc/15/16/55/215151655.db2.gz HUEXAJZVDHHRMZ-HNNXBMFYSA-N 0 0 343.496 4.593 20 0 EJADRN C[C@@H](c1cccnc1)N(C)C(=O)c1ccc(SC(F)(F)F)cc1 ZINC000068170355 215286801 /nfs/dbraw/zinc/28/68/01/215286801.db2.gz VXXBZOYKETXZQW-NSHDSACASA-N 0 0 340.370 4.527 20 0 EJADRN O=C(NC1CCCCCC1)c1cc2cc(Br)ccc2o1 ZINC000041007088 213408777 /nfs/dbraw/zinc/40/87/77/213408777.db2.gz MASLBQXDHUUMMF-UHFFFAOYSA-N 0 0 336.229 4.648 20 0 EJADRN CC[C@@H](C)[C@@H](C(=O)Nc1nnc(CC(C)C)s1)c1ccccc1 ZINC000069158185 215365179 /nfs/dbraw/zinc/36/51/79/215365179.db2.gz ACZWUDVKNVTLRL-CZUORRHYSA-N 0 0 331.485 4.505 20 0 EJADRN CCCCn1c2ccccc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000040249937 213285258 /nfs/dbraw/zinc/28/52/58/213285258.db2.gz RVYDJESYCHWHIG-UHFFFAOYSA-N 0 0 340.423 4.529 20 0 EJADRN Cc1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1Cl ZINC000040166015 213277946 /nfs/dbraw/zinc/27/79/46/213277946.db2.gz FBUHWVUDTMPJKT-UHFFFAOYSA-N 0 0 342.851 4.927 20 0 EJADRN O=C(Nc1ccc(F)c(Cl)c1)c1cc(F)ccc1Br ZINC000019198885 202000098 /nfs/dbraw/zinc/00/00/98/202000098.db2.gz VIAFDEYKCLHDIB-UHFFFAOYSA-N 0 0 346.558 4.633 20 0 EJADRN CC(C)c1cccc(OCC(=O)Nc2ccccc2Br)c1 ZINC000039581255 213240401 /nfs/dbraw/zinc/24/04/01/213240401.db2.gz RXGOHUAUJIMHLW-UHFFFAOYSA-N 0 0 348.240 4.590 20 0 EJADRN Cc1cccc(C)c1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000039329455 213234532 /nfs/dbraw/zinc/23/45/32/213234532.db2.gz SLVMSTQNCGGXCU-UHFFFAOYSA-N 0 0 343.839 4.728 20 0 EJADRN O=C(CCc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 ZINC000001285149 209722727 /nfs/dbraw/zinc/72/27/27/209722727.db2.gz URWQYFAQUMWPSG-UHFFFAOYSA-N 0 0 327.733 4.930 20 0 EJADRN Cc1ccccc1NC(=O)N[C@@H]1CC(C)(C)Oc2ccc(F)cc21 ZINC000038223479 213206551 /nfs/dbraw/zinc/20/65/51/213206551.db2.gz PUBUILBOSJIILZ-MRXNPFEDSA-N 0 0 328.387 4.558 20 0 EJADRN COC(=O)c1sc(Oc2ccc(Cl)c(Cl)c2)nc1Cl ZINC000038082442 213201261 /nfs/dbraw/zinc/20/12/61/213201261.db2.gz PTJKVRGJFSWYCE-UHFFFAOYSA-N 0 0 338.599 4.682 20 0 EJADRN CCc1nc2cc(NCc3ccc(Br)s3)ccc2o1 ZINC000037786001 202037984 /nfs/dbraw/zinc/03/79/84/202037984.db2.gz LLOVMWJVFUXDCW-UHFFFAOYSA-N 0 0 337.242 4.826 20 0 EJADRN O=C(Nc1ccc(F)cc1Br)c1ccc(Cl)cc1F ZINC000020430229 202042275 /nfs/dbraw/zinc/04/22/75/202042275.db2.gz JMCWBSWEIDXJRT-UHFFFAOYSA-N 0 0 346.558 4.633 20 0 EJADRN CCc1ccc(-c2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1 ZINC000020673255 202052196 /nfs/dbraw/zinc/05/21/96/202052196.db2.gz WPCZHYPJXYUZEP-UHFFFAOYSA-N 0 0 336.460 4.676 20 0 EJADRN COc1ccc(-c2csc3ncnc(NCc4ccco4)c23)cc1 ZINC000021643131 202067660 /nfs/dbraw/zinc/06/76/60/202067660.db2.gz MDMKYZKLUWROKE-UHFFFAOYSA-N 0 0 337.404 4.572 20 0 EJADRN CCc1ccc(CCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 ZINC000021676253 202067971 /nfs/dbraw/zinc/06/79/71/202067971.db2.gz XAFSOVMXGNJWHC-GOSISDBHSA-N 0 0 343.467 4.674 20 0 EJADRN Cc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)nc1 ZINC000022270411 202081834 /nfs/dbraw/zinc/08/18/34/202081834.db2.gz JFGAJEAEFVYBMP-UHFFFAOYSA-N 0 0 335.432 4.991 20 0 EJADRN CC[C@H](C)C(=O)Nc1ccc(OC(F)F)c(-c2ccc(OC)cc2)c1 ZINC000022471512 202085643 /nfs/dbraw/zinc/08/56/43/202085643.db2.gz NQQQDUJAENLWJK-LBPRGKRZSA-N 0 0 349.377 4.948 20 0 EJADRN CCN(Cc1ccc(Cl)s1)C(=O)c1nc(Cl)ccc1Cl ZINC000037975991 202071476 /nfs/dbraw/zinc/07/14/76/202071476.db2.gz ODMZZTLKCUIJOW-UHFFFAOYSA-N 0 0 349.670 4.766 20 0 EJADRN CC[C@@H](NC(=O)c1nc(Cl)ccc1Cl)c1cccc(Cl)c1 ZINC000037983694 202077087 /nfs/dbraw/zinc/07/70/87/202077087.db2.gz SCEATSFVHIKJBB-GFCCVEGCSA-N 0 0 343.641 4.923 20 0 EJADRN C[C@H](c1cccc(Cl)c1)N(C)C(=O)c1cnc(Cl)c(Cl)c1 ZINC000037983715 202077820 /nfs/dbraw/zinc/07/78/20/202077820.db2.gz JPDMBOQJAYROJP-SECBINFHSA-N 0 0 343.641 4.875 20 0 EJADRN CN(Cc1ccc(F)cc1F)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000022965945 202097005 /nfs/dbraw/zinc/09/70/05/202097005.db2.gz XSPALIHTOCPYBJ-UHFFFAOYSA-N 0 0 345.176 4.936 20 0 EJADRN O=C(Cc1csc(-c2ccc(Cl)cc2)n1)Nc1cccc(F)c1 ZINC000023119820 202097877 /nfs/dbraw/zinc/09/78/77/202097877.db2.gz QINYZIGZJJQTIB-UHFFFAOYSA-N 0 0 346.814 4.784 20 0 EJADRN CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc2cccnc21 ZINC000023244395 202100141 /nfs/dbraw/zinc/10/01/41/202100141.db2.gz AYLNCFIDEOQXIN-UHFFFAOYSA-N 0 0 344.336 4.526 20 0 EJADRN Cc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c(C)s1 ZINC000024348875 202115099 /nfs/dbraw/zinc/11/50/99/202115099.db2.gz SXQVGGCLEYUTSQ-UHFFFAOYSA-N 0 0 347.443 4.956 20 0 EJADRN CCN(C(=O)c1ccc(-c2ccccc2)nc1C)c1ccc(F)cc1 ZINC000024535966 202117012 /nfs/dbraw/zinc/11/70/12/202117012.db2.gz LAXNHKCKSVEQCV-UHFFFAOYSA-N 0 0 334.394 4.863 20 0 EJADRN Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)cc1Cl ZINC000024537455 202117076 /nfs/dbraw/zinc/11/70/76/202117076.db2.gz HBWWMZKLLHFEAS-UHFFFAOYSA-N 0 0 349.139 4.968 20 0 EJADRN C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1Cl ZINC000025424624 202131538 /nfs/dbraw/zinc/13/15/38/202131538.db2.gz PXUOSWCLSDFSIL-SECBINFHSA-N 0 0 327.186 4.572 20 0 EJADRN CSc1ccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1 ZINC000025761800 202135924 /nfs/dbraw/zinc/13/59/24/202135924.db2.gz PWJIEGUDQQARJS-UHFFFAOYSA-N 0 0 342.464 4.645 20 0 EJADRN CCC1CCC(N(C)C(=O)c2cc(F)ccc2Br)CC1 ZINC000037983770 213181858 /nfs/dbraw/zinc/18/18/58/213181858.db2.gz RHGNZRGFOZNSEH-UHFFFAOYSA-N 0 0 342.252 4.629 20 0 EJADRN O=C(CCC1CCCCC1)Nc1ccccc1C(=O)N1CCCCC1 ZINC000027916946 202161784 /nfs/dbraw/zinc/16/17/84/202161784.db2.gz IFLLCITXHRGEKI-UHFFFAOYSA-N 0 0 342.483 4.612 20 0 EJADRN CN(C(=O)c1cc(Br)ccc1Cl)C1CCCCCC1 ZINC000037979446 213180091 /nfs/dbraw/zinc/18/00/91/213180091.db2.gz RJAGDQAKMSQHFX-UHFFFAOYSA-N 0 0 344.680 4.897 20 0 EJADRN CCCCN(C(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000037493294 213149624 /nfs/dbraw/zinc/14/96/24/213149624.db2.gz FDDDLTDXCJUTQX-UHFFFAOYSA-N 0 0 332.241 4.896 20 0 EJADRN COc1cccc(CNc2ccc(Br)cc2Cl)c1 ZINC000036962819 213127117 /nfs/dbraw/zinc/12/71/17/213127117.db2.gz DTVHEKGLAMSBIZ-UHFFFAOYSA-N 0 0 326.621 4.723 20 0 EJADRN Clc1ccc(OCCOc2cccc(Br)c2)cc1 ZINC000070236459 215684405 /nfs/dbraw/zinc/68/44/05/215684405.db2.gz IMBGPQQIYXNPRW-UHFFFAOYSA-N 0 0 327.605 4.560 20 0 EJADRN Cc1ccc(-c2cncc(C(=O)N[C@@H]3CCCc4ccccc43)c2)cc1 ZINC000035514641 213035708 /nfs/dbraw/zinc/03/57/08/213035708.db2.gz LTQIKHWVKZIMOL-JOCHJYFZSA-N 0 0 342.442 4.864 20 0 EJADRN Cc1[nH]c2ccccc2c1C(=O)Nc1ccc(OCC(F)(F)F)cc1 ZINC000032865851 202238334 /nfs/dbraw/zinc/23/83/34/202238334.db2.gz QJFUORJSZPWREL-UHFFFAOYSA-N 0 0 348.324 4.670 20 0 EJADRN O=C(CSc1ccc(Br)cc1)c1ccccc1F ZINC000035182781 213013516 /nfs/dbraw/zinc/01/35/16/213013516.db2.gz RXSJKRRYKSAPRV-UHFFFAOYSA-N 0 0 325.202 4.563 20 0 EJADRN C[C@@H](NCc1ccccc1Br)c1ccc(F)c(F)c1 ZINC000034992869 213003716 /nfs/dbraw/zinc/00/37/16/213003716.db2.gz WQFHDYILKCUMQY-SNVBAGLBSA-N 0 0 326.184 4.578 20 0 EJADRN CC(C)c1ccc(NC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1 ZINC000034928427 213001426 /nfs/dbraw/zinc/00/14/26/213001426.db2.gz MGMDKDBJCJWKKH-UHFFFAOYSA-N 0 0 333.435 4.882 20 0 EJADRN CN(Cc1nccn1C(F)F)C(=O)c1ccc(C2CCCCC2)cc1 ZINC000071852456 215881496 /nfs/dbraw/zinc/88/14/96/215881496.db2.gz RFOBHJHGILNQIF-UHFFFAOYSA-N 0 0 347.409 4.598 20 0 EJADRN O=C(Nc1ccccc1OC(F)F)N1CCC[C@H]1C1CCCCC1 ZINC000071939863 215975513 /nfs/dbraw/zinc/97/55/13/215975513.db2.gz NVIYMXYXBRODSC-HNNXBMFYSA-N 0 0 338.398 4.865 20 0 EJADRN COc1c(Cl)cccc1NC(=O)N[C@H](C)c1ccccc1Cl ZINC000072025675 215995766 /nfs/dbraw/zinc/99/57/66/215995766.db2.gz VYQVIHBGBLRXEZ-SNVBAGLBSA-N 0 0 339.222 4.885 20 0 EJADRN COc1c(F)cc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1F ZINC000071997805 215990746 /nfs/dbraw/zinc/99/07/46/215990746.db2.gz DGXNPNKVBDZGEY-VIFPVBQESA-N 0 0 340.757 4.510 20 0 EJADRN C[C@H](Sc1cccc(Cl)c1)C(=O)Nc1cc(F)ccc1F ZINC000072076877 216004212 /nfs/dbraw/zinc/00/42/12/216004212.db2.gz VRIAWWQVCYLNGP-VIFPVBQESA-N 0 0 327.783 4.738 20 0 EJADRN CN(C(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1F ZINC000072080596 216004453 /nfs/dbraw/zinc/00/44/53/216004453.db2.gz PALGTSJPDSLDHH-UONOGXRCSA-N 0 0 337.316 4.611 20 0 EJADRN Cc1csc(-c2cccc(NC(=O)NCc3ccc(C)cc3)c2)n1 ZINC000072082510 216005140 /nfs/dbraw/zinc/00/51/40/216005140.db2.gz LZGKROIFSFCHDY-UHFFFAOYSA-N 0 0 337.448 4.749 20 0 EJADRN CO[C@@H](C)c1cccc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c1 ZINC000072087152 216005961 /nfs/dbraw/zinc/00/59/61/216005961.db2.gz XMTAOTZELZQMOO-JTQLQIEISA-N 0 0 341.304 4.804 20 0 EJADRN Cc1ccc2cccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2n1 ZINC000072090921 216006229 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