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)c1oc2ccccc2c1C[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC001309138740 1070562122 /nfs/dbraw/zinc/56/21/22/1070562122.db2.gz KNTDJCGETPSORD-UHFFFAOYSA-N -1 3 452.410 3.978 20 30 JHEDHM Cc1cc(Br)sc1S(=O)(=O)[N-]C1CCC(Oc2ncccc2C#N)CC1 ZINC001309421185 1070759753 /nfs/dbraw/zinc/75/97/53/1070759753.db2.gz PBIVPCUGPMHWHT-UHFFFAOYSA-N -1 3 456.387 3.754 20 30 JHEDHM C=CCN(CCc1ccccc1)C(=O)NCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC001312667819 1070071553 /nfs/dbraw/zinc/07/15/53/1070071553.db2.gz KVWQIGNXAKGOBX-UHFFFAOYSA-N -1 3 456.395 3.712 20 30 JHEDHM O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)C(F)(F)F)c1 ZINC001309477970 1070795899 /nfs/dbraw/zinc/79/58/99/1070795899.db2.gz YYNSYZQDPLINPD-CQSZACIVSA-N -1 3 458.355 3.700 20 30 JHEDHM O=C(Cc1ccc(Br)cc1Cl)N([O-])CCCN1C(=O)c2ccccc2C1=O ZINC001306892162 1069676312 /nfs/dbraw/zinc/67/63/12/1069676312.db2.gz ANWZLOKFYQTUHF-UHFFFAOYSA-N -1 3 451.704 3.549 20 30 JHEDHM Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N([O-])CCCN1C(=O)c2ccccc2C1=O ZINC001306892406 1069676552 /nfs/dbraw/zinc/67/65/52/1069676552.db2.gz DVRJPDLUYYHVHQ-UHFFFAOYSA-N -1 3 453.495 3.699 20 30 JHEDHM N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@H](c2cccs2)N2CCCC2)cc1Br ZINC001309002679 1070477573 /nfs/dbraw/zinc/47/75/73/1070477573.db2.gz NMSIXHCJCZWBPE-OAHLLOKOSA-N -1 3 458.378 3.637 20 30 JHEDHM COc1ccc(Cl)c(-c2cc(C(=O)N([O-])CCCN3C(=O)c4ccccc4C3=O)on2)c1 ZINC001306893099 1069676343 /nfs/dbraw/zinc/67/63/43/1069676343.db2.gz RFZOKSAKHDDOSE-UHFFFAOYSA-N -1 3 455.854 3.521 20 30 JHEDHM Cc1cc(S(=O)(=O)[N-]Cc2cn(C)nc2-c2ccc(C#N)cc2)sc1Br ZINC001309392326 1070741875 /nfs/dbraw/zinc/74/18/75/1070741875.db2.gz HVNBKDDMPPXJFF-UHFFFAOYSA-N -1 3 451.371 3.570 20 30 JHEDHM C=CCC1([N-]S(=O)(=O)c2c(Br)cc(C)cc2Br)CCOCC1 ZINC001309662539 1070909158 /nfs/dbraw/zinc/90/91/58/1070909158.db2.gz YUEOYPHVUSNYRH-UHFFFAOYSA-N -1 3 453.196 3.924 20 30 JHEDHM CCN(CCn1c(C2CCCC2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)CCC(F)(F)F ZINC001313813488 1071254496 /nfs/dbraw/zinc/25/44/96/1071254496.db2.gz IDYLEILXUUBWEZ-UHFFFAOYSA-N -1 3 477.535 3.745 20 30 JHEDHM CCCc1sc(C(=O)N([O-])CCCN2C(=O)c3ccccc3C2=O)cc1Br ZINC001306892475 1069676593 /nfs/dbraw/zinc/67/65/93/1069676593.db2.gz HCVVJIOWGAMLEW-UHFFFAOYSA-N -1 3 451.342 3.981 20 30 JHEDHM CC(=O)Nc1ccc(S(=O)(=O)[N-]C2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cc1F ZINC001309049116 1070506929 /nfs/dbraw/zinc/50/69/29/1070506929.db2.gz OAIPMMDJZJTHJI-NXEZZACHSA-N -1 3 450.376 3.972 20 30 JHEDHM N#Cc1cc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)ccc1Cl ZINC001309365814 1070727428 /nfs/dbraw/zinc/72/74/28/1070727428.db2.gz AXNHOKPERHLSED-UHFFFAOYSA-N -1 3 454.335 3.610 20 30 JHEDHM N#Cc1cccc(N2CCOC[C@]3(CCCN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)C3)C2)c1 ZINC001165003906 722258667 /nfs/dbraw/zinc/25/86/67/722258667.db2.gz LUZPYERPQUKKKU-HXUWFJFHSA-N -1 3 465.957 3.959 20 30 JHEDHM Cn1nc(C(F)(F)F)cc1S(=O)(=O)[N-][C@H](c1ccccc1OC(F)F)C(F)(F)F ZINC001309358537 1070720672 /nfs/dbraw/zinc/72/06/72/1070720672.db2.gz LHULMHXUUTXOJV-LLVKDONJSA-N -1 3 453.311 3.622 20 30 JHEDHM O=C(Nc1cccc(NC(=O)N[C@@H]2CCCN([O-])C2=O)c1)Nc1cccc(C(F)(F)F)c1 ZINC001310186685 1071192189 /nfs/dbraw/zinc/19/21/89/1071192189.db2.gz OUMGUGLOPOMEAH-MRXNPFEDSA-N -1 3 451.405 3.851 20 30 JHEDHM N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@@H](c2cccs2)N2CCCC2)cc1Br ZINC001309002678 1070477565 /nfs/dbraw/zinc/47/75/65/1070477565.db2.gz NMSIXHCJCZWBPE-HNNXBMFYSA-N -1 3 458.378 3.637 20 30 JHEDHM C[C@@H](c1cccc(C#N)c1)N(C)C(=O)NCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC001312670192 1070072131 /nfs/dbraw/zinc/07/21/31/1070072131.db2.gz NJHSLSKPLCHXRQ-ZDUSSCGKSA-N -1 3 455.367 3.546 20 30 JHEDHM Cc1ccc(S(=O)(=O)[N-]c2ccc(OS(=O)(=O)Cc3ccc(CC#N)cc3)cc2)cc1 ZINC001309011806 1070483555 /nfs/dbraw/zinc/48/35/55/1070483555.db2.gz AOCCNFHIWFQWNU-UHFFFAOYSA-N -1 3 456.545 3.771 20 30 JHEDHM N#Cc1ccc(OC2CCC([N-]S(=O)(=O)c3c(F)cccc3OC(F)(F)F)CC2)nc1 ZINC001309313787 1070691703 /nfs/dbraw/zinc/69/17/03/1070691703.db2.gz LIRAUEJGECRGSD-UHFFFAOYSA-N -1 3 459.421 3.659 20 30 JHEDHM CCCCCCC[C@@]1(C)NC(=O)N([N-]S(=O)(=O)C2=Cc3cc(Cl)ccc3OC2)C1=O ZINC001309466863 1070788028 /nfs/dbraw/zinc/78/80/28/1070788028.db2.gz MZXITHJSPZWSGT-HXUWFJFHSA-N -1 3 455.964 3.579 20 30 JHEDHM O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)C(F)(F)F)cc1 ZINC001309476667 1070795196 /nfs/dbraw/zinc/79/51/96/1070795196.db2.gz PSOZANNWBKBMPA-CQSZACIVSA-N -1 3 458.355 3.700 20 30 JHEDHM N#Cc1cccc(C2([N-]S(=O)(=O)c3cc(Br)c(F)cc3F)CCOCC2)c1 ZINC001309695310 1070927526 /nfs/dbraw/zinc/92/75/26/1070927526.db2.gz JLPVUGXYOILHAK-UHFFFAOYSA-N -1 3 457.296 3.583 20 30 JHEDHM CCCCCCC[C@]1(C)NC(=O)N([N-]S(=O)(=O)C2=Cc3cc(Cl)ccc3OC2)C1=O ZINC001309466861 1070788098 /nfs/dbraw/zinc/78/80/98/1070788098.db2.gz MZXITHJSPZWSGT-FQEVSTJZSA-N -1 3 455.964 3.579 20 30 JHEDHM C#CC(C)(C)[N-]S(=O)(=O)c1cc(Br)c(Br)c(Br)c1 ZINC001309183095 1070590152 /nfs/dbraw/zinc/59/01/52/1070590152.db2.gz BREAVHBCZRVXFK-UHFFFAOYSA-N -1 3 459.985 3.664 20 30 JHEDHM N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)C3)C2)c1 ZINC001165003905 722258632 /nfs/dbraw/zinc/25/86/32/722258632.db2.gz LUZPYERPQUKKKU-FQEVSTJZSA-N -1 3 465.957 3.959 20 30 JHEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC3(CC2)CN(Cc2cccs2)CCO3)n1 ZINC001164696147 719889288 /nfs/dbraw/zinc/88/92/88/719889288.db2.gz ZPSZBRSGPPPKJM-UHFFFAOYSA-N -1 3 454.021 3.593 20 30 JHEDHM COc1cc(CN2CCN(C(=O)c3ccccc3[O-])CC2)ccc1OCc1cccc(C#N)c1 ZINC001307546054 1070045529 /nfs/dbraw/zinc/04/55/29/1070045529.db2.gz FNIKONIAANGWIP-UHFFFAOYSA-N -1 3 457.530 3.809 20 30 JHEDHM CCOCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001314453027 1070351474 /nfs/dbraw/zinc/35/14/74/1070351474.db2.gz YVSKXJAFUGKTPI-UHFFFAOYSA-N -1 3 478.519 3.528 20 30 JHEDHM C[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)n[n-]1 ZINC001309896659 1071008555 /nfs/dbraw/zinc/00/85/55/1071008555.db2.gz XDUVVKZIBHAWQH-RXMQYKEDSA-N -1 3 456.290 3.901 20 30 JHEDHM C#CCC[C@@H](O)CNC(=O)c1sc2[n-]c(CSc3cc(C)ccc3C)nc(=O)c2c1C ZINC001306831573 1069649077 /nfs/dbraw/zinc/64/90/77/1069649077.db2.gz SFRSZGFDYQZPTB-MRXNPFEDSA-N -1 3 455.605 3.706 20 30 JHEDHM N#Cc1cccnc1OC1CCC([N-]S(=O)(=O)c2cccc(OC(F)(F)F)c2F)CC1 ZINC001309419745 1070758773 /nfs/dbraw/zinc/75/87/73/1070758773.db2.gz CGZQZDKELUAQPD-UHFFFAOYSA-N -1 3 459.421 3.659 20 30 JHEDHM C#C[C@@H](CC)[N-]S(=O)(=O)c1cc(Br)c(Br)c(Br)c1 ZINC001309459886 1070783017 /nfs/dbraw/zinc/78/30/17/1070783017.db2.gz NJJCIWNTGSOSDD-ZETCQYMHSA-N -1 3 459.985 3.664 20 30 JHEDHM O=C(Nc1cccc(NC(=O)N[C@H]2CCCN([O-])C2=O)c1)Nc1cccc(C(F)(F)F)c1 ZINC001310186682 1071192273 /nfs/dbraw/zinc/19/22/73/1071192273.db2.gz OUMGUGLOPOMEAH-INIZCTEOSA-N -1 3 451.405 3.851 20 30 JHEDHM N#Cc1cccc([C@H](NC(=O)[N-]N2Cc3ccc(Br)cc3C2=O)C(F)(F)F)c1 ZINC001311148935 1069284620 /nfs/dbraw/zinc/28/46/20/1069284620.db2.gz BGNJLUSBZWWJEI-HNNXBMFYSA-N -1 3 453.218 3.794 20 30 JHEDHM O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)[N-][C@@H](c2ccc(F)cc2)C(F)(F)F)cc1 ZINC001309473061 1070793062 /nfs/dbraw/zinc/79/30/62/1070793062.db2.gz PSOZANNWBKBMPA-AWEZNQCLSA-N -1 3 458.355 3.700 20 30 JHEDHM O=S(=O)([N-]Cc1c(F)c(F)c(Br)c(F)c1F)c1cc(F)c(F)c(F)c1 ZINC001309610377 1070883439 /nfs/dbraw/zinc/88/34/39/1070883439.db2.gz BVQLNBKSRNWQJU-UHFFFAOYSA-N -1 3 452.145 3.901 20 30 JHEDHM N#Cc1ccc(C[N-]S(=O)(=O)c2scc(Br)c2Br)cc1F ZINC001309585658 1070870614 /nfs/dbraw/zinc/87/06/14/1070870614.db2.gz NKLIBKFAHNDIAE-UHFFFAOYSA-N -1 3 454.140 3.762 20 30 JHEDHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@H]2C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cc1F ZINC001309049117 1070507862 /nfs/dbraw/zinc/50/78/62/1070507862.db2.gz OAIPMMDJZJTHJI-URLYPYJESA-N -1 3 450.376 3.972 20 30 JHEDHM Cc1cc(Oc2ccccc2C#N)ncc1NC(=O)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001310960036 1069234033 /nfs/dbraw/zinc/23/40/33/1069234033.db2.gz BJDODFOFIWPBTK-UHFFFAOYSA-N -1 3 457.490 3.750 20 30 JHEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC3(CC2)COCCN3Cc2ccc(F)cc2)n1 ZINC001164673098 719500627 /nfs/dbraw/zinc/50/06/27/719500627.db2.gz NPLAIOAOBZXJMN-UHFFFAOYSA-N -1 3 465.982 3.671 20 30 JHEDHM C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)n[n-]1 ZINC001309896660 1071008888 /nfs/dbraw/zinc/00/88/88/1071008888.db2.gz XDUVVKZIBHAWQH-YFKPBYRVSA-N -1 3 456.290 3.901 20 30 JHEDHM Cc1cc(Br)c(S(=O)(=O)[N-]C2CCC(Oc3ccc(C#N)cn3)CC2)s1 ZINC001309314388 1070691854 /nfs/dbraw/zinc/69/18/54/1070691854.db2.gz RGZHTNJRZQSMEM-UHFFFAOYSA-N -1 3 456.387 3.754 20 30 JHEDHM C#C[C@H](CC)[N-]S(=O)(=O)c1cc(Br)c(Br)c(Br)c1 ZINC001309459885 1070783090 /nfs/dbraw/zinc/78/30/90/1070783090.db2.gz NJJCIWNTGSOSDD-SSDOTTSWSA-N -1 3 459.985 3.664 20 30 JHEDHM C#CCC[C@H](O)CNC(=O)c1sc2[n-]c(CSc3cc(C)ccc3C)nc(=O)c2c1C ZINC001306831571 1069649023 /nfs/dbraw/zinc/64/90/23/1069649023.db2.gz SFRSZGFDYQZPTB-INIZCTEOSA-N -1 3 455.605 3.706 20 30 JHEDHM O=C(c1ccn(-c2ccc(Cl)c(Cl)c2)n1)N([O-])CCCN1C(=O)c2ccccc2C1=O ZINC001306892171 1069676498 /nfs/dbraw/zinc/67/64/98/1069676498.db2.gz AQYHTRPDWDHREG-UHFFFAOYSA-N -1 3 459.289 3.697 20 30 JHEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCc3c(CN(C)Cc4ccco4)cncc3C2)n1 ZINC001164910006 721750299 /nfs/dbraw/zinc/75/02/99/721750299.db2.gz XNQOGGUPWQVZAK-UHFFFAOYSA-N -1 3 458.975 3.843 20 30 JHEDHM C[C@H](c1cccc(C#N)c1)N(C)C(=O)NCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC001312670191 1070072098 /nfs/dbraw/zinc/07/20/98/1070072098.db2.gz NJHSLSKPLCHXRQ-CYBMUJFWSA-N -1 3 455.367 3.546 20 30 JHEDHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)NCc3cccc(C#N)c3)c2)cc1 ZINC001310797907 1069167156 /nfs/dbraw/zinc/16/71/56/1069167156.db2.gz RUUCEHUVYMOPBQ-UHFFFAOYSA-N -1 3 450.520 3.998 20 30 JHEDHM CC(=O)Nc1ccc(S(=O)(=O)[N-]C2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cc1F ZINC001309049118 1070507896 /nfs/dbraw/zinc/50/78/96/1070507896.db2.gz OAIPMMDJZJTHJI-UWVGGRQHSA-N -1 3 450.376 3.972 20 30 JHEDHM Cn1nc(C(F)(F)F)cc1S(=O)(=O)[N-][C@@H](c1ccccc1OC(F)F)C(F)(F)F ZINC001309358538 1070720789 /nfs/dbraw/zinc/72/07/89/1070720789.db2.gz LHULMHXUUTXOJV-NSHDSACASA-N -1 3 453.311 3.622 20 30 JHEDHM N#Cc1cccc([C@@H](NC(=O)[N-]N2Cc3ccc(Br)cc3C2=O)C(F)(F)F)c1 ZINC001311148936 1069284575 /nfs/dbraw/zinc/28/45/75/1069284575.db2.gz BGNJLUSBZWWJEI-OAHLLOKOSA-N -1 3 453.218 3.794 20 30 JHEDHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)NCc3ccc(C#N)cc3)c2)cc1 ZINC001310797455 1069167063 /nfs/dbraw/zinc/16/70/63/1069167063.db2.gz MFQYHDULGYUYEG-UHFFFAOYSA-N -1 3 450.520 3.998 20 30 JHEDHM