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](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(=O)N1CCCC[C@@H]1C ZINC000726623195 1060013673 /nfs/dbraw/zinc/01/36/73/1060013673.db2.gz CTQLURGKRWDVKS-LSDHHAIUSA-N -2 3 490.538 2.621 20 10 JFCDHL Cc1nn(C)c2ncc(NC(=O)c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])cc12 ZINC000726980557 1060014551 /nfs/dbraw/zinc/01/45/51/1060014551.db2.gz AVKNRWCTWFCJEV-UHFFFAOYSA-N -2 3 482.478 2.944 20 10 JFCDHL CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OC3CCCC3)cc2)cc1C(=O)[O-] ZINC000728015650 1060019452 /nfs/dbraw/zinc/01/94/52/1060019452.db2.gz UMYOPNZMODDPSW-UHFFFAOYSA-N -2 3 454.526 2.879 20 10 JFCDHL CCCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c(OCC(=O)[O-])c2C)cc1 ZINC000726155173 1060011109 /nfs/dbraw/zinc/01/11/09/1060011109.db2.gz IATTUUMJNRBYCU-UHFFFAOYSA-N -2 3 456.542 2.719 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC[C@@H](c2ncc[nH]2)C1 ZINC000727858480 1060017097 /nfs/dbraw/zinc/01/70/97/1060017097.db2.gz AQEPINHUDFLOBF-CQSZACIVSA-N -2 3 471.495 2.844 20 10 JFCDHL Cc1nn(C)cc1[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727859582 1060017728 /nfs/dbraw/zinc/01/77/28/1060017728.db2.gz ZJUWWFGTIICJLI-LBPRGKRZSA-N -2 3 459.484 2.634 20 10 JFCDHL COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000728214228 1060020353 /nfs/dbraw/zinc/02/03/53/1060020353.db2.gz AXJBKYJXSWLJGF-HXUWFJFHSA-N -2 3 499.501 2.615 20 10 JFCDHL O=C(Nc1ccc2c(c1)C(=O)NC2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000730589709 1061372970 /nfs/dbraw/zinc/37/29/70/1061372970.db2.gz ZSROVHKPHVKIMS-UHFFFAOYSA-N -2 3 468.447 2.597 20 10 JFCDHL O=C(NC[C@H](O)C1CCCCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727859430 1060017551 /nfs/dbraw/zinc/01/75/51/1060017551.db2.gz QMNKYJMNVSTPGD-FQEVSTJZSA-N -2 3 463.512 2.772 20 10 JFCDHL CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000728015366 1060019544 /nfs/dbraw/zinc/01/95/44/1060019544.db2.gz PPPRREHRQVJQRQ-UHFFFAOYSA-N -3 3 483.307 2.562 20 10 JFCDHL O=C(NCc1cccc(CO)c1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000729542126 1060025605 /nfs/dbraw/zinc/02/56/05/1060025605.db2.gz VPIQDXHQHPDKPX-UHFFFAOYSA-N -2 3 457.464 2.524 20 10 JFCDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OCCCC(=O)[O-])c(C)c2)cc1 ZINC000726154935 1060010608 /nfs/dbraw/zinc/01/06/08/1060010608.db2.gz CGPHSMZMBHPSRN-UHFFFAOYSA-N -2 3 456.542 2.801 20 10 JFCDHL O=C(NCc1cccc2c1OCCO2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727857664 1060016701 /nfs/dbraw/zinc/01/67/01/1060016701.db2.gz BPWUTVGIEHBUBV-UHFFFAOYSA-N -2 3 485.474 2.802 20 10 JFCDHL O=C(NCc1nccn1CC(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727861463 1060017657 /nfs/dbraw/zinc/01/76/57/1060017657.db2.gz VJVPQIHZIIRVQM-UHFFFAOYSA-N -2 3 499.427 2.790 20 10 JFCDHL O=C(c1ccccc1)c1ccc([O-])c(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1[O-] ZINC000728194726 1060020100 /nfs/dbraw/zinc/02/01/00/1060020100.db2.gz WWFJZIIEYPZCOA-UHFFFAOYSA-N -2 3 497.529 2.744 20 10 JFCDHL CC(C)CCOCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000742829912 1063742578 /nfs/dbraw/zinc/74/25/78/1063742578.db2.gz BQXIPXIEXVGXAK-UHFFFAOYSA-N -2 3 451.501 2.894 20 10 JFCDHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)c(C)c1OCC(=O)[O-] ZINC000726155734 1060010862 /nfs/dbraw/zinc/01/08/62/1060010862.db2.gz YMCIOTACDKYKCO-UHFFFAOYSA-N -2 3 462.933 2.593 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC(c2ncc[nH]2)CC1 ZINC000726622654 1060013378 /nfs/dbraw/zinc/01/33/78/1060013378.db2.gz NPKLGRLEWPDZOS-UHFFFAOYSA-N -2 3 471.495 2.844 20 10 JFCDHL C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(=O)N1CCCC[C@H]1C ZINC000726623194 1060013608 /nfs/dbraw/zinc/01/36/08/1060013608.db2.gz CTQLURGKRWDVKS-HUUCEWRRSA-N -2 3 490.538 2.621 20 10 JFCDHL O=C(Nc1nc2c(s1)COCC2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727860600 1060017270 /nfs/dbraw/zinc/01/72/70/1060017270.db2.gz HDCCDPVNFOZINH-UHFFFAOYSA-N -2 3 476.492 2.883 20 10 JFCDHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cc1C(F)(F)F ZINC000728014808 1060018928 /nfs/dbraw/zinc/01/89/28/1060018928.db2.gz HIXSOIRXIGJVMQ-UHFFFAOYSA-N -2 3 452.432 2.884 20 10 JFCDHL C[C@H](COCC(F)(F)F)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000742823335 1063742647 /nfs/dbraw/zinc/74/26/47/1063742647.db2.gz AHWNQPQPVCBZOW-LLVKDONJSA-N -2 3 477.417 2.798 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC(n2ccnc2)CC1 ZINC000726194596 1060010933 /nfs/dbraw/zinc/01/09/33/1060010933.db2.gz WLNCUVADDPSXIW-UHFFFAOYSA-N -2 3 471.495 2.775 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000726621736 1060012657 /nfs/dbraw/zinc/01/26/57/1060012657.db2.gz BNEMJMOGHPITSG-CQSZACIVSA-N -2 3 471.495 2.844 20 10 JFCDHL CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1C(=O)[O-] ZINC000728014560 1060018866 /nfs/dbraw/zinc/01/88/66/1060018866.db2.gz DLZWSEMIKSQCFY-UHFFFAOYSA-N -2 3 456.395 2.715 20 10 JFCDHL COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)c2ccccc12 ZINC000728015375 1060019594 /nfs/dbraw/zinc/01/95/94/1060019594.db2.gz PPSVJSQUIAHRLG-UHFFFAOYSA-N -2 3 450.494 2.719 20 10 JFCDHL O=C(c1ccccc1)c1ccc([O-])c(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1[O-] ZINC000728193896 1060020202 /nfs/dbraw/zinc/02/02/02/1060020202.db2.gz APFZTLLPLYLIND-UHFFFAOYSA-N -2 3 497.529 2.744 20 10 JFCDHL O=C(c1ccccc1)c1ccc([O-])c(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1[O-] ZINC000728194457 1060020305 /nfs/dbraw/zinc/02/03/05/1060020305.db2.gz RYVHQWPJSVIHFT-UHFFFAOYSA-N -2 3 497.529 2.744 20 10 JFCDHL CN(CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(=O)OC(C)(C)C ZINC000728973443 1060024352 /nfs/dbraw/zinc/02/43/52/1060024352.db2.gz SUNNMQICQAWVPE-UHFFFAOYSA-N -2 3 494.526 2.698 20 10 JFCDHL CCn1nc(C)c(CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])c1C ZINC000727489638 1060016845 /nfs/dbraw/zinc/01/68/45/1060016845.db2.gz OGDALEZZJUHVGJ-UHFFFAOYSA-N -2 3 473.511 2.864 20 10 JFCDHL CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)cc1C(=O)[O-] ZINC000728014488 1060018420 /nfs/dbraw/zinc/01/84/20/1060018420.db2.gz BHLBGVXALQJFDQ-UHFFFAOYSA-N -2 3 470.859 2.812 20 10 JFCDHL CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cc1 ZINC000728015673 1060019664 /nfs/dbraw/zinc/01/96/64/1060019664.db2.gz UUFVBAJXCKIKQW-UHFFFAOYSA-N -2 3 469.541 2.542 20 10 JFCDHL Cc1noc(C)c1CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000730591931 1061372896 /nfs/dbraw/zinc/37/28/96/1061372896.db2.gz UQENJIOUCKARRQ-UHFFFAOYSA-N -2 3 460.468 2.679 20 10 JFCDHL C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(=O)N1CCCC[C@H]1C ZINC000726623192 1060013192 /nfs/dbraw/zinc/01/31/92/1060013192.db2.gz CTQLURGKRWDVKS-CABCVRRESA-N -2 3 490.538 2.621 20 10 JFCDHL O=C(Nc1ccn(Cc2ccncc2)n1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000726981966 1060014362 /nfs/dbraw/zinc/01/43/62/1060014362.db2.gz GCLNPUIAOMNWGA-UHFFFAOYSA-N -2 3 494.489 2.993 20 10 JFCDHL Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727859581 1060017357 /nfs/dbraw/zinc/01/73/57/1060017357.db2.gz ZJUWWFGTIICJLI-GFCCVEGCSA-N -2 3 459.484 2.634 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC[C@H](n2ccnc2)C1 ZINC000728610130 1060022887 /nfs/dbraw/zinc/02/28/87/1060022887.db2.gz VNFRZLHRGMGUJZ-KRWDZBQOSA-N -2 3 471.495 2.775 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC[C@@H](n2ccnc2)C1 ZINC000728610132 1060023158 /nfs/dbraw/zinc/02/31/58/1060023158.db2.gz VNFRZLHRGMGUJZ-QGZVFWFLSA-N -2 3 471.495 2.775 20 10 JFCDHL COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000728214225 1060020161 /nfs/dbraw/zinc/02/01/61/1060020161.db2.gz AXJBKYJXSWLJGF-FQEVSTJZSA-N -2 3 499.501 2.615 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC[C@H](c2cc[nH]n2)C1 ZINC000726621735 1060012748 /nfs/dbraw/zinc/01/27/48/1060012748.db2.gz BNEMJMOGHPITSG-AWEZNQCLSA-N -2 3 471.495 2.844 20 10 JFCDHL O=C(Nc1ccn(Cc2ccccn2)n1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727168108 1060015030 /nfs/dbraw/zinc/01/50/30/1060015030.db2.gz BGKZKWZNBUBUAP-UHFFFAOYSA-N -2 3 494.489 2.993 20 10 JFCDHL CC(C)CCOc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cc1 ZINC000728015397 1060019493 /nfs/dbraw/zinc/01/94/93/1060019493.db2.gz QFUQLYOJWOJONO-UHFFFAOYSA-N -2 3 456.542 2.982 20 10 JFCDHL O=C(NCc1ccc2c(c1)CCO2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000725903456 1060010133 /nfs/dbraw/zinc/01/01/33/1060010133.db2.gz VMRGGHSLCUKSJO-UHFFFAOYSA-N -2 3 469.475 2.966 20 10 JFCDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c(OCC(=O)[O-])c2C)cc1C ZINC000726155509 1060011152 /nfs/dbraw/zinc/01/11/52/1060011152.db2.gz QWLRVLDAGHZQOM-UHFFFAOYSA-N -2 3 456.542 2.638 20 10 JFCDHL Cc1cc(Br)cc(C)c1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000728014847 1060018811 /nfs/dbraw/zinc/01/88/11/1060018811.db2.gz IQGHEVLEXWWMMI-UHFFFAOYSA-N -2 3 477.358 2.936 20 10 JFCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])cc1OC ZINC000728505443 1060022234 /nfs/dbraw/zinc/02/22/34/1060022234.db2.gz GMIZABPUORSQLM-UHFFFAOYSA-N -2 3 494.345 2.928 20 10 JFCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)cc1OC ZINC000731177075 1062774632 /nfs/dbraw/zinc/77/46/32/1062774632.db2.gz CEVVVAXBGVMZDH-UHFFFAOYSA-N -2 3 494.345 2.928 20 10 JFCDHL C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(=O)N1CCCC[C@@H]1C ZINC000726623193 1060013129 /nfs/dbraw/zinc/01/31/29/1060013129.db2.gz CTQLURGKRWDVKS-GJZGRUSLSA-N -2 3 490.538 2.621 20 10 JFCDHL O=C(NC[C@@H](O)C1CCCCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727859434 1060017165 /nfs/dbraw/zinc/01/71/65/1060017165.db2.gz QMNKYJMNVSTPGD-HXUWFJFHSA-N -2 3 463.512 2.772 20 10 JFCDHL Cc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000728014521 1060018963 /nfs/dbraw/zinc/01/89/63/1060018963.db2.gz CFGIZRQGVMFQMH-UHFFFAOYSA-N -2 3 463.331 2.628 20 10 JFCDHL Cc1cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)ccc1Br ZINC000728014917 1060019000 /nfs/dbraw/zinc/01/90/00/1060019000.db2.gz KAFOCCKXYMWBEP-UHFFFAOYSA-N -2 3 463.331 2.628 20 10 JFCDHL Cn1c(=O)oc2cc(NC(=O)c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])ccc21 ZINC000728212680 1060020263 /nfs/dbraw/zinc/02/02/63/1060020263.db2.gz YMUBDYWCPVCVAC-UHFFFAOYSA-N -2 3 484.446 2.798 20 10 JFCDHL O=C(NCCCc1nccs1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000728968076 1060024289 /nfs/dbraw/zinc/02/42/89/1060024289.db2.gz VEGHSAGYAGUUSS-UHFFFAOYSA-N -2 3 462.509 2.920 20 10 JFCDHL O=C(NC1Cc2ccccc2C1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC001296117022 1064197402 /nfs/dbraw/zinc/19/74/02/1064197402.db2.gz FPJQWSUMEKDRRI-UHFFFAOYSA-N -2 3 453.476 2.998 20 10 JFCDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OCCCC(=O)[O-])c(C)c2)cc1OC ZINC000726155560 1060010993 /nfs/dbraw/zinc/01/09/93/1060010993.db2.gz ULHMZXXVFGQFBV-UHFFFAOYSA-N -2 3 486.568 2.810 20 10 JFCDHL Cn1c(=O)oc2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])cc21 ZINC000726625089 1060013259 /nfs/dbraw/zinc/01/32/59/1060013259.db2.gz MKYDPCWEZYTKOS-UHFFFAOYSA-N -2 3 484.446 2.798 20 10 JFCDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC[C@H](c2ncc[nH]2)C1 ZINC000727858479 1060017230 /nfs/dbraw/zinc/01/72/30/1060017230.db2.gz AQEPINHUDFLOBF-AWEZNQCLSA-N -2 3 471.495 2.844 20 10 JFCDHL C[C@@H](COCC(F)(F)F)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000742823349 1063742618 /nfs/dbraw/zinc/74/26/18/1063742618.db2.gz AHWNQPQPVCBZOW-NSHDSACASA-N -2 3 477.417 2.798 20 10 JFCDHL