smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+][C@H]1CCc2ccccc21)c1ccc(F)cc1O ZINC000062745050 525632652 /nfs/dbraw/zinc/63/26/52/525632652.db2.gz FUEFEOJYKACQHP-ZBEGNZNMSA-N 1 1 271.335 3.869 10 10 CHCEMO Oc1c(F)cccc1C[NH2+]C1CCC(C(F)(F)F)CC1 ZINC000164995319 331305662 /nfs/dbraw/zinc/30/56/62/331305662.db2.gz OMBVSKFZPZMMBX-UHFFFAOYSA-N 1 1 291.288 3.742 10 10 CHCEMO C[C@@H]([NH2+]Cc1ccc(O)c(O)c1)c1ccccc1Cl ZINC000020124004 171005284 /nfs/dbraw/zinc/00/52/84/171005284.db2.gz ARROUCJXFZMCRD-SNVBAGLBSA-N 1 1 277.751 3.602 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000165015982 331305557 /nfs/dbraw/zinc/30/55/57/331305557.db2.gz WZZIGRZACNFNGQ-GHMZBOCLSA-N 1 1 291.288 3.742 10 10 CHCEMO Cc1ccc([C@H](C)[NH2+]Cc2cccc(F)c2O)c(C)c1 ZINC000165022214 331305632 /nfs/dbraw/zinc/30/56/32/331305632.db2.gz YLTBGFGOYXNXHV-ZDUSSCGKSA-N 1 1 273.351 3.999 10 10 CHCEMO Cc1ccc(O)c(C[N@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000127715779 525343737 /nfs/dbraw/zinc/34/37/37/525343737.db2.gz GZCXHTKCSBQYTF-CQSZACIVSA-N 1 1 288.416 3.884 10 10 CHCEMO Cc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(F)cc2O)o1 ZINC000062746525 525933984 /nfs/dbraw/zinc/93/39/84/525933984.db2.gz ISKYKSABEYUGNO-QWRGUYRKSA-N 1 1 263.312 3.845 10 10 CHCEMO CC[C@@H](c1ccccc1O)[N@H+]1CCCC[C@@H](COC)C1 ZINC000377630558 329021974 /nfs/dbraw/zinc/02/19/74/329021974.db2.gz UWSVAWXCPXSZPK-ZBFHGGJFSA-N 1 1 277.408 3.592 10 10 CHCEMO C[C@@H]([NH2+]C/C=C\c1ccccc1)c1ccc(F)cc1O ZINC000588449446 1118791151 /nfs/dbraw/zinc/79/11/51/1118791151.db2.gz VGOUTUNTUFIFJH-DMTLFAOVSA-N 1 1 271.335 3.895 10 10 CHCEMO C[C@@H]([NH2+]C1CCC(C)CC1)c1ccc(F)cc1O ZINC000062744853 525397096 /nfs/dbraw/zinc/39/70/96/525397096.db2.gz XTKDPJQCGFXZLM-QWKFWESOSA-N 1 1 251.345 3.761 10 10 CHCEMO CC[C@@H](C)[N@@H+](Cc1ccncc1)Cc1cccc(C)c1O ZINC000055120152 570240924 /nfs/dbraw/zinc/24/09/24/570240924.db2.gz YKXBHTVTKBKMBX-OAHLLOKOSA-N 1 1 284.403 3.896 10 10 CHCEMO CC[C@@H](C)[N@H+](CC)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323284 173123133 /nfs/dbraw/zinc/12/31/33/173123133.db2.gz HVKSXNVDTFSOOT-SNVBAGLBSA-N 1 1 283.799 3.869 10 10 CHCEMO CC[C@@H](C)[N@@H+](CC)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323284 173123135 /nfs/dbraw/zinc/12/31/35/173123135.db2.gz HVKSXNVDTFSOOT-SNVBAGLBSA-N 1 1 283.799 3.869 10 10 CHCEMO CC[C@H](C)C[N@H+](C)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323360 173123446 /nfs/dbraw/zinc/12/34/46/173123446.db2.gz QWZAQCGJDGLVKZ-JTQLQIEISA-N 1 1 283.799 3.726 10 10 CHCEMO CC[C@H](C)C[N@@H+](C)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323360 173123447 /nfs/dbraw/zinc/12/34/47/173123447.db2.gz QWZAQCGJDGLVKZ-JTQLQIEISA-N 1 1 283.799 3.726 10 10 CHCEMO Cc1csc([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)n1 ZINC000179567126 329209580 /nfs/dbraw/zinc/20/95/80/329209580.db2.gz ULELZCKOHKJPLS-CQSZACIVSA-N 1 1 288.416 3.537 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000165015761 331305602 /nfs/dbraw/zinc/30/56/02/331305602.db2.gz WZZIGRZACNFNGQ-WDEREUQCSA-N 1 1 291.288 3.742 10 10 CHCEMO C[C@H]([NH2+]C1CCC(C)CC1)c1ccc(F)cc1O ZINC000062744852 525290080 /nfs/dbraw/zinc/29/00/80/525290080.db2.gz XTKDPJQCGFXZLM-AKJDGMEZSA-N 1 1 251.345 3.761 10 10 CHCEMO Cc1ccc(O)c(C[N@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000127715964 525343779 /nfs/dbraw/zinc/34/37/79/525343779.db2.gz GZCXHTKCSBQYTF-AWEZNQCLSA-N 1 1 288.416 3.884 10 10 CHCEMO Cc1cc(C(=O)C[NH+]2CCCC2)c(C)n1-c1ccc(C)cc1 ZINC000005337644 170087521 /nfs/dbraw/zinc/08/75/21/170087521.db2.gz YEQUAAVCQCVINR-UHFFFAOYSA-N 1 1 296.414 3.681 10 10 CHCEMO CC[C@@H](C)C[N@H+](C)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323358 173122994 /nfs/dbraw/zinc/12/29/94/173122994.db2.gz QWZAQCGJDGLVKZ-SNVBAGLBSA-N 1 1 283.799 3.726 10 10 CHCEMO CC[C@@H](C)C[N@@H+](C)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323358 173122996 /nfs/dbraw/zinc/12/29/96/173122996.db2.gz QWZAQCGJDGLVKZ-SNVBAGLBSA-N 1 1 283.799 3.726 10 10 CHCEMO CC[C@H](C)[N@H+](CC)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323286 173123498 /nfs/dbraw/zinc/12/34/98/173123498.db2.gz HVKSXNVDTFSOOT-JTQLQIEISA-N 1 1 283.799 3.869 10 10 CHCEMO CC[C@H](C)[N@@H+](CC)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037323286 173123501 /nfs/dbraw/zinc/12/35/01/173123501.db2.gz HVKSXNVDTFSOOT-JTQLQIEISA-N 1 1 283.799 3.869 10 10 CHCEMO CC[C@H](c1ccccc1O)[N@H+]1CCCC[C@@H](COC)C1 ZINC000377630550 329021880 /nfs/dbraw/zinc/02/18/80/329021880.db2.gz UWSVAWXCPXSZPK-GDBMZVCRSA-N 1 1 277.408 3.592 10 10 CHCEMO Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(N)[nH+]1 ZINC000050440860 525442610 /nfs/dbraw/zinc/44/26/10/525442610.db2.gz SFLRFSQOPXXYKU-UHFFFAOYSA-N 1 1 283.158 3.858 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000165015869 331305709 /nfs/dbraw/zinc/30/57/09/331305709.db2.gz WZZIGRZACNFNGQ-QWRGUYRKSA-N 1 1 291.288 3.742 10 10 CHCEMO CCCC[N@@H+](CCOc1ccc(N)cc1)[C@H](C)CC ZINC000042600593 174816233 /nfs/dbraw/zinc/81/62/33/174816233.db2.gz UIIKPEHXQJAGOS-CQSZACIVSA-N 1 1 264.413 3.548 10 10 CHCEMO COc1ccc(F)cc1[C@H](C)[NH2+]Cc1cccc(F)c1O ZINC000164994676 331305693 /nfs/dbraw/zinc/30/56/93/331305693.db2.gz ZUHGXFSVRFRPCV-JTQLQIEISA-N 1 1 293.313 3.530 10 10 CHCEMO Cc1cccc(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1O ZINC000179963505 329214065 /nfs/dbraw/zinc/21/40/65/329214065.db2.gz MDOINXFXFSWTKQ-CQSZACIVSA-N 1 1 288.416 3.537 10 10 CHCEMO Cc1cccc(C[N@H+]2CCC[C@H]2c2ccco2)c1O ZINC000180193206 329218407 /nfs/dbraw/zinc/21/84/07/329218407.db2.gz KHTFVBWXXLMYJR-AWEZNQCLSA-N 1 1 257.333 3.631 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCSc2ccccc21 ZINC000165006554 331305578 /nfs/dbraw/zinc/30/55/78/331305578.db2.gz IVGLEXDATXJFQU-AWEZNQCLSA-N 1 1 289.375 3.858 10 10 CHCEMO Cc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(F)cc2O)o1 ZINC000062746527 525943902 /nfs/dbraw/zinc/94/39/02/525943902.db2.gz ISKYKSABEYUGNO-MNOVXSKESA-N 1 1 263.312 3.845 10 10 CHCEMO C[C@H]([NH2+]C/C=C\c1ccccc1)c1ccc(F)cc1O ZINC000588449447 1118791407 /nfs/dbraw/zinc/79/14/07/1118791407.db2.gz VGOUTUNTUFIFJH-UJZCVKTISA-N 1 1 271.335 3.895 10 10 CHCEMO Oc1ccccc1C[N@@H+]1CC=C(c2cccs2)CC1 ZINC000179577805 329209796 /nfs/dbraw/zinc/20/97/96/329209796.db2.gz QEFZVVAUPTXYOA-UHFFFAOYSA-N 1 1 271.385 3.743 10 10 CHCEMO Cc1cccc(C[N@H+]2CCC[C@@H]2c2ccco2)c1O ZINC000180193183 329218401 /nfs/dbraw/zinc/21/84/01/329218401.db2.gz KHTFVBWXXLMYJR-CQSZACIVSA-N 1 1 257.333 3.631 10 10 CHCEMO Cc1nc([C@@H]2CCC[N@@H+]2Cc2cc(F)ccc2O)cs1 ZINC000189940436 1126937148 /nfs/dbraw/zinc/93/71/48/1126937148.db2.gz NHXBMLBYCZQLFN-AWEZNQCLSA-N 1 1 292.379 3.633 10 10 CHCEMO Cc1nc([C@@H]2CCC[N@H+]2Cc2cc(F)ccc2O)cs1 ZINC000189940436 1126937153 /nfs/dbraw/zinc/93/71/53/1126937153.db2.gz NHXBMLBYCZQLFN-AWEZNQCLSA-N 1 1 292.379 3.633 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CCSc2ccccc21 ZINC000165006432 331305711 /nfs/dbraw/zinc/30/57/11/331305711.db2.gz IVGLEXDATXJFQU-CQSZACIVSA-N 1 1 289.375 3.858 10 10 CHCEMO CC[C@@H](c1ccccc1O)[N@H+]1CCCC[C@H](COC)C1 ZINC000377630555 329021846 /nfs/dbraw/zinc/02/18/46/329021846.db2.gz UWSVAWXCPXSZPK-HOCLYGCPSA-N 1 1 277.408 3.592 10 10 CHCEMO C[N@@H+](Cc1ccc(Cl)s1)Cc1ccc(N)cc1 ZINC000035360448 172151441 /nfs/dbraw/zinc/15/14/41/172151441.db2.gz TYNIVCLMBICQEG-UHFFFAOYSA-N 1 1 266.797 3.616 10 10 CHCEMO Cc1csc([C@H]2CCC[N@@H+](Cc3ccccc3O)C2)n1 ZINC000179567143 329209906 /nfs/dbraw/zinc/20/99/06/329209906.db2.gz ULELZCKOHKJPLS-AWEZNQCLSA-N 1 1 288.416 3.537 10 10 CHCEMO Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc(F)cc2O)o1 ZINC000062746524 525742442 /nfs/dbraw/zinc/74/24/42/525742442.db2.gz ISKYKSABEYUGNO-WDEREUQCSA-N 1 1 263.312 3.845 10 10 CHCEMO Cc1nc([C@@H]2CCC[N@H+]2Cc2cccc(C)c2O)cs1 ZINC000189918625 1126936070 /nfs/dbraw/zinc/93/60/70/1126936070.db2.gz YVEATUNHHWHHQC-HNNXBMFYSA-N 1 1 288.416 3.803 10 10 CHCEMO Cc1cc(C)cc(C[N@@H+](C)Cc2ccc(N)cc2)c1 ZINC000038076866 174087623 /nfs/dbraw/zinc/08/76/23/174087623.db2.gz MFHTVTRYROALFC-UHFFFAOYSA-N 1 1 254.377 3.518 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCCc2ccccc21 ZINC000164936970 331305448 /nfs/dbraw/zinc/30/54/48/331305448.db2.gz QNXAFHHQDDWNOV-INIZCTEOSA-N 1 1 271.335 3.699 10 10 CHCEMO COc1ccc(F)cc1[C@@H](C)[NH2+]Cc1cccc(F)c1O ZINC000164994798 331305627 /nfs/dbraw/zinc/30/56/27/331305627.db2.gz ZUHGXFSVRFRPCV-SNVBAGLBSA-N 1 1 293.313 3.530 10 10 CHCEMO Cc1ccc([C@@H](C)[NH2+]Cc2cccc(F)c2O)c(C)c1 ZINC000165022108 331305687 /nfs/dbraw/zinc/30/56/87/331305687.db2.gz YLTBGFGOYXNXHV-CYBMUJFWSA-N 1 1 273.351 3.999 10 10 CHCEMO Cc1nc([C@@H]2CCC[N@H+]2Cc2cc(C)ccc2O)cs1 ZINC000189940961 1126936770 /nfs/dbraw/zinc/93/67/70/1126936770.db2.gz PCQJHBMVDRQZPB-HNNXBMFYSA-N 1 1 288.416 3.803 10 10 CHCEMO CC[C@H](c1ccccc1O)[N@H+]1CCCC[C@H](COC)C1 ZINC000377630552 329021919 /nfs/dbraw/zinc/02/19/19/329021919.db2.gz UWSVAWXCPXSZPK-GOEBONIOSA-N 1 1 277.408 3.592 10 10 CHCEMO Cc1cccc(C[N@H+]2CCC[C@H](c3nccs3)C2)c1O ZINC000179963486 329213977 /nfs/dbraw/zinc/21/39/77/329213977.db2.gz MDOINXFXFSWTKQ-AWEZNQCLSA-N 1 1 288.416 3.537 10 10 CHCEMO Cc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc(F)cc2O)o1 ZINC000062746526 525747165 /nfs/dbraw/zinc/74/71/65/525747165.db2.gz ISKYKSABEYUGNO-GHMZBOCLSA-N 1 1 263.312 3.845 10 10 CHCEMO CC[C@H](C)[N@@H+](Cc1ccncc1)Cc1cccc(C)c1O ZINC000055120153 570240877 /nfs/dbraw/zinc/24/08/77/570240877.db2.gz YKXBHTVTKBKMBX-HNNXBMFYSA-N 1 1 284.403 3.896 10 10 CHCEMO CCC(CC)[N@H+](C)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037328802 173129393 /nfs/dbraw/zinc/12/93/93/173129393.db2.gz VWSQEYCWGAFUKF-UHFFFAOYSA-N 1 1 283.799 3.869 10 10 CHCEMO CCC(CC)[N@@H+](C)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000037328802 173129397 /nfs/dbraw/zinc/12/93/97/173129397.db2.gz VWSQEYCWGAFUKF-UHFFFAOYSA-N 1 1 283.799 3.869 10 10 CHCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000165016083 331305595 /nfs/dbraw/zinc/30/55/95/331305595.db2.gz WZZIGRZACNFNGQ-MNOVXSKESA-N 1 1 291.288 3.742 10 10 CHCEMO CC[N@@H+](Cc1cc(Cl)cc(C(C)=O)c1O)CC(C)C ZINC000037323239 173123371 /nfs/dbraw/zinc/12/33/71/173123371.db2.gz KJVDOSHBUNMFCE-UHFFFAOYSA-N 1 1 283.799 3.726 10 10 CHCEMO CC[N@H+](Cc1cc(Cl)cc(C(C)=O)c1O)CC(C)C ZINC000037323239 173123374 /nfs/dbraw/zinc/12/33/74/173123374.db2.gz KJVDOSHBUNMFCE-UHFFFAOYSA-N 1 1 283.799 3.726 10 10 CHCEMO C[C@@H]([NH2+][C@H]1CCc2ccccc21)c1ccc(F)cc1O ZINC000062745051 525693017 /nfs/dbraw/zinc/69/30/17/525693017.db2.gz FUEFEOJYKACQHP-BZNIZROVSA-N 1 1 271.335 3.869 10 10 CHCEMO C[C@H]([NH2+]Cc1ccc(O)c(O)c1)c1ccccc1Cl ZINC000020124005 171005391 /nfs/dbraw/zinc/00/53/91/171005391.db2.gz ARROUCJXFZMCRD-JTQLQIEISA-N 1 1 277.751 3.602 10 10 CHCEMO