smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(=O)c2ccc(C(=O)NCc3ccc(N4CC[NH+](CC)CC4)c(F)c3)cc2[nH]c1=S ZINC000730548864 1061098540 /nfs/dbraw/zinc/09/85/40/1061098540.db2.gz GXQKYEXIZNRIGN-UHFFFAOYSA-N 1 2 469.586 2.916 20 10 JFCDLO CC[C@@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001291442584 1064018686 /nfs/dbraw/zinc/01/86/86/1064018686.db2.gz HPCZCVQNIQMSFR-NHCUHLMSSA-N 1 2 456.635 2.985 20 10 JFCDLO CC1(C)COCC[N@@H+]1CCNC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC001292861461 1065577766 /nfs/dbraw/zinc/57/77/66/1065577766.db2.gz UUQZZRNHHNNTCB-GHRIWEEISA-N 1 2 451.589 2.644 20 10 JFCDLO CC1(C)COCC[N@H+]1CCNC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC001292861461 1065577779 /nfs/dbraw/zinc/57/77/79/1065577779.db2.gz UUQZZRNHHNNTCB-GHRIWEEISA-N 1 2 451.589 2.644 20 10 JFCDLO COc1ccc(N2CC[NH+](CCCNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1 ZINC000004057528 562932135 /nfs/dbraw/zinc/93/21/35/562932135.db2.gz RGHKWUPCCVSAKZ-UHFFFAOYSA-N 1 2 492.041 2.983 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc([N+](=O)[O-])ccc3N3CCCC3)CC2)cc1 ZINC000742927332 1063886394 /nfs/dbraw/zinc/88/63/94/1063886394.db2.gz OSCMEHFOCIEBTR-UHFFFAOYSA-N 1 2 453.543 2.756 20 10 JFCDLO CC[C@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001291442586 1064018708 /nfs/dbraw/zinc/01/87/08/1064018708.db2.gz HPCZCVQNIQMSFR-SFTDATJTSA-N 1 2 456.635 2.985 20 10 JFCDLO Cc1cc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(C)n1-c1ccc(C(C)C)cc1 ZINC001293903407 1066395393 /nfs/dbraw/zinc/39/53/93/1066395393.db2.gz YFWSCFNBRMPBFI-QFIPXVFZSA-N 1 2 452.599 2.880 20 10 JFCDLO CC[C@@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001291442585 1064018663 /nfs/dbraw/zinc/01/86/63/1064018663.db2.gz HPCZCVQNIQMSFR-RTWAWAEBSA-N 1 2 456.635 2.985 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(SC)c(OC)cc3[N+](=O)[O-])CC2)cc1 ZINC000728518939 1060022341 /nfs/dbraw/zinc/02/23/41/1060022341.db2.gz NOFFRQRJDYWXSP-UHFFFAOYSA-N 1 2 460.556 2.886 20 10 JFCDLO CCOc1cc(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000742927309 1063885734 /nfs/dbraw/zinc/88/57/34/1063885734.db2.gz NLWJQMDLHNPCIC-UHFFFAOYSA-N 1 2 458.515 2.563 20 10 JFCDLO Cc1nc(NCc2cccc(C(=O)Nc3cccc(N4CCS(=O)(=O)CC4)c3)c2)cc[nH+]1 ZINC001292022020 1064662920 /nfs/dbraw/zinc/66/29/20/1064662920.db2.gz MZUUGRXHHDRMHK-UHFFFAOYSA-N 1 2 451.552 2.884 20 10 JFCDLO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000726622654 1060013357 /nfs/dbraw/zinc/01/33/57/1060013357.db2.gz NPKLGRLEWPDZOS-UHFFFAOYSA-N 1 2 471.495 2.844 20 10 JFCDLO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC(n2cc[nH+]c2)CC1 ZINC000726194596 1060010911 /nfs/dbraw/zinc/01/09/11/1060010911.db2.gz WLNCUVADDPSXIW-UHFFFAOYSA-N 1 2 471.495 2.775 20 10 JFCDLO O=C(CCNC(=O)c1n[nH]c2ccccc21)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859169 1062561221 /nfs/dbraw/zinc/56/12/21/1062561221.db2.gz KFUGOILJXAFPIK-QGZVFWFLSA-N 1 2 455.946 2.823 20 10 JFCDLO O=C(CCNC(=O)c1n[nH]c2ccccc21)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859169 1062561240 /nfs/dbraw/zinc/56/12/40/1062561240.db2.gz KFUGOILJXAFPIK-QGZVFWFLSA-N 1 2 455.946 2.823 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNc3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)cc1 ZINC000742926553 1063885140 /nfs/dbraw/zinc/88/51/40/1063885140.db2.gz GRWFYGUVFYITQZ-UHFFFAOYSA-N 1 2 464.526 2.802 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)CSCc3cn4cc(C)ccc4n3)CC2)cc1 ZINC001292283411 1065056647 /nfs/dbraw/zinc/05/66/47/1065056647.db2.gz VMKGYQFZBKBYLD-UHFFFAOYSA-N 1 2 453.612 2.823 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000742917159 1063859256 /nfs/dbraw/zinc/85/92/56/1063859256.db2.gz RYXHEZRSCFULGB-UHFFFAOYSA-N 1 2 453.543 2.756 20 10 JFCDLO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000728610130 1060022863 /nfs/dbraw/zinc/02/28/63/1060022863.db2.gz VNFRZLHRGMGUJZ-KRWDZBQOSA-N 1 2 471.495 2.775 20 10 JFCDLO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000728610132 1060023136 /nfs/dbraw/zinc/02/31/36/1060023136.db2.gz VNFRZLHRGMGUJZ-QGZVFWFLSA-N 1 2 471.495 2.775 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(-c4ncc(C)o4)c3)CC2)cc1 ZINC000731406144 1062916558 /nfs/dbraw/zinc/91/65/58/1062916558.db2.gz JTJPGQWIKSPKCS-UHFFFAOYSA-N 1 2 463.538 2.536 20 10 JFCDLO CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3ccccn3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295336813 1063260353 /nfs/dbraw/zinc/26/03/53/1063260353.db2.gz WTHXTDSKBFURIK-UHFFFAOYSA-N 1 2 490.656 2.753 20 10 JFCDLO CC[C@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001291442583 1064018612 /nfs/dbraw/zinc/01/86/12/1064018612.db2.gz HPCZCVQNIQMSFR-LEWJYISDSA-N 1 2 456.635 2.985 20 10 JFCDLO O=C(CCNC(=O)c1n[nH]c2ccccc21)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859168 1062561110 /nfs/dbraw/zinc/56/11/10/1062561110.db2.gz KFUGOILJXAFPIK-KRWDZBQOSA-N 1 2 455.946 2.823 20 10 JFCDLO O=C(CCNC(=O)c1n[nH]c2ccccc21)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859168 1062561124 /nfs/dbraw/zinc/56/11/24/1062561124.db2.gz KFUGOILJXAFPIK-KRWDZBQOSA-N 1 2 455.946 2.823 20 10 JFCDLO CCOc1cc([N+](=O)[O-])c(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1OC ZINC000742926884 1063885106 /nfs/dbraw/zinc/88/51/06/1063885106.db2.gz DQNURGJMPVXFDU-UHFFFAOYSA-N 1 2 458.515 2.563 20 10 JFCDLO Cc1cc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(C)n1-c1ccc(C(C)C)cc1 ZINC001293903406 1066395413 /nfs/dbraw/zinc/39/54/13/1066395413.db2.gz YFWSCFNBRMPBFI-JOCHJYFZSA-N 1 2 452.599 2.880 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(F)ccc3NC(=O)[C@@H]3C[C@H]3C)CC2)cc1 ZINC001292282752 1065056272 /nfs/dbraw/zinc/05/62/72/1065056272.db2.gz OYBNLIQIGNBSPQ-DYESRHJHSA-N 1 2 454.546 2.981 20 10 JFCDLO CC1(C)COCC[N@@H+]1CCNC(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC001292861462 1065577707 /nfs/dbraw/zinc/57/77/07/1065577707.db2.gz UUQZZRNHHNNTCB-LGMDPLHJSA-N 1 2 451.589 2.644 20 10 JFCDLO CC1(C)COCC[N@H+]1CCNC(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC001292861462 1065577717 /nfs/dbraw/zinc/57/77/17/1065577717.db2.gz UUQZZRNHHNNTCB-LGMDPLHJSA-N 1 2 451.589 2.644 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)CC2)cc1 ZINC001292282684 1065056223 /nfs/dbraw/zinc/05/62/23/1065056223.db2.gz NMCFAGLYPLAFBV-UHFFFAOYSA-N 1 2 455.559 2.989 20 10 JFCDLO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)CC2)cc1 ZINC000832251644 1064077796 /nfs/dbraw/zinc/07/77/96/1064077796.db2.gz XILKNBYSUMMLFU-CYFREDJKSA-N 1 2 463.644 2.522 20 10 JFCDLO COc1cc2c3c(n(CCC[NH+]4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000040575510 563146391 /nfs/dbraw/zinc/14/63/91/563146391.db2.gz FMFIFGLHVOZDEL-UHFFFAOYSA-N 1 2 478.501 2.681 20 10 investigational JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(Cl)c(F)c([N+](=O)[O-])c3N)CC2)cc1 ZINC001292282110 1065055990 /nfs/dbraw/zinc/05/59/90/1065055990.db2.gz KSTNWUHAHODVSX-UHFFFAOYSA-N 1 2 451.886 2.530 20 10 JFCDLO CCN(CC)c1ccc(Cn2c(-c3cccn3C)nnc2N(C)CC[NH+]2CCOCC2)cc1 ZINC001295413817 1063414623 /nfs/dbraw/zinc/41/46/23/1063414623.db2.gz SIMVLYMUYYYGPR-UHFFFAOYSA-N 1 2 451.619 2.947 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000742921570 1063862812 /nfs/dbraw/zinc/86/28/12/1063862812.db2.gz UBULUYMWKWBBEW-UHFFFAOYSA-N 1 2 480.468 2.765 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3coc(CNC(=O)OC(C)(C)C)c3)CC2)cc1 ZINC001292281707 1065055867 /nfs/dbraw/zinc/05/58/67/1065055867.db2.gz HAIREXUXADPZEN-UHFFFAOYSA-N 1 2 458.559 2.865 20 10 JFCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(COc4ccccc4F)on3)CC2)cc1 ZINC001292282645 1065056010 /nfs/dbraw/zinc/05/60/10/1065056010.db2.gz MFRFPBPGPXOIMI-UHFFFAOYSA-N 1 2 454.502 2.953 20 10 JFCDLO