smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)OCO3)C1 ZINC000009042727 553202659 /nfs/dbraw/zinc/20/26/59/553202659.db2.gz ZYVVJDZOGPQQFM-VQHVLOKHSA-N 1 0 514.551 3.022 40 30 KGEBRO C#CCN(Cc1cc2c(cc1Cl)nc(CN1CC[NH+](C)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000022036130 553723282 /nfs/dbraw/zinc/72/32/82/553723282.db2.gz LWTCFUSGPRGUBX-UHFFFAOYSA-N 1 0 584.124 3.299 40 30 KGEBRO C=CCN1CC[NH+](CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@H]2c2cccc([N+](=O)[O-])c2)CC1 ZINC000031291792 553861110 /nfs/dbraw/zinc/86/11/10/553861110.db2.gz QBTSPDQKRVMTRU-RUZDIDTESA-N 1 0 526.634 3.376 40 30 in-man KGEBRO C=CCN1CC[NH+](CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)CC1 ZINC000031291794 553861212 /nfs/dbraw/zinc/86/12/12/553861212.db2.gz QBTSPDQKRVMTRU-VWLOTQADSA-N 1 0 526.634 3.376 40 30 in-man KGEBRO CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000058638412 554364981 /nfs/dbraw/zinc/36/49/81/554364981.db2.gz UYRQVAFRIYOHSH-SBPNQFBHSA-N 1 0 735.955 3.369 40 30 in-vitro KGEBRO O=C(C/N=C(\CN(c1ccccc1)c1ccccc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N1CC[NH2+]CC1 ZINC000073333659 553653319 /nfs/dbraw/zinc/65/33/19/553653319.db2.gz DIINZOMFOFSCAM-ZZIIXHQDSA-N 1 0 563.527 3.459 40 30 KGEBRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C ZINC000077269952 553655780 /nfs/dbraw/zinc/65/57/80/553655780.db2.gz DIZXHMGPGJSRNA-JBYBJSBYSA-N 1 0 539.758 3.327 40 30 in-vitro KGEBRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C ZINC000077269960 553655714 /nfs/dbraw/zinc/65/57/14/553655714.db2.gz DIZXHMGPGJSRNA-PHGATKIXSA-N 1 0 539.758 3.327 40 30 in-vitro KGEBRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@@H]([C@@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C ZINC000077269964 553655829 /nfs/dbraw/zinc/65/58/29/553655829.db2.gz DIZXHMGPGJSRNA-NVZURLRVSA-N 1 0 539.758 3.327 40 30 in-vitro KGEBRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C ZINC000077269968 553655732 /nfs/dbraw/zinc/65/57/32/553655732.db2.gz DIZXHMGPGJSRNA-OTVAUNOGSA-N 1 0 539.758 3.327 40 30 in-vitro KGEBRO CN1c2ccccc2C(C)(C)/C1=C/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000108906246 571427468 /nfs/dbraw/zinc/42/74/68/571427468.db2.gz RCBXAQVMNKBGDK-IIYWFPCDSA-N 1 0 584.768 3.128 40 30 KGEBRO C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCCC(N)=[NH2+])C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918563 571444778 /nfs/dbraw/zinc/44/47/78/571444778.db2.gz AJKMRZLROUQYQK-WQXIPQAJSA-N 1 0 540.705 3.450 40 30 KGEBRO C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCCC(N)=[NH2+])C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918564 571444841 /nfs/dbraw/zinc/44/48/41/571444841.db2.gz AJKMRZLROUQYQK-ASVJHTQUSA-N 1 0 540.705 3.450 40 30 KGEBRO C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O ZINC000118921682 571446333 /nfs/dbraw/zinc/44/63/33/571446333.db2.gz BPEFBUCRELMZJR-LZTAWVGSSA-N 1 0 644.850 3.137 40 30 KGEBRO C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O ZINC000118921683 571446296 /nfs/dbraw/zinc/44/62/96/571446296.db2.gz BPEFBUCRELMZJR-OYVFKMLTSA-N 1 0 644.850 3.137 40 30 KGEBRO C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O ZINC000118921684 571446276 /nfs/dbraw/zinc/44/62/76/571446276.db2.gz BPEFBUCRELMZJR-VDGQIUEDSA-N 1 0 644.850 3.137 40 30 KGEBRO C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O ZINC000118921685 571446242 /nfs/dbraw/zinc/44/62/42/571446242.db2.gz BPEFBUCRELMZJR-PKSCJOPNSA-N 1 0 644.850 3.137 40 30 KGEBRO CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1 ZINC000199099808 571569028 /nfs/dbraw/zinc/56/90/28/571569028.db2.gz RZKSQRIPRKWVBU-HHHXNRCGSA-N 1 0 669.818 3.469 40 30 in-vitro KGEBRO CN(C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000226451972 572138151 /nfs/dbraw/zinc/13/81/51/572138151.db2.gz QMYLBPXPSUQCGJ-GOQIDCJHSA-N 1 0 558.726 3.490 40 30 KGEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OC ZINC000408941817 1059777865 /nfs/dbraw/zinc/77/78/65/1059777865.db2.gz DCESWILZAPAIJZ-AVMFPXLXSA-N 1 0 569.659 3.062 40 30 KGEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OC ZINC000408941819 1059037951 /nfs/dbraw/zinc/03/79/51/1059037951.db2.gz DCESWILZAPAIJZ-PSTCCKRPSA-N 1 0 569.659 3.062 40 30 KGEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OC ZINC000408941822 1059777990 /nfs/dbraw/zinc/77/79/90/1059777990.db2.gz DCESWILZAPAIJZ-XQGAZVOYSA-N 1 0 569.659 3.062 40 30 KGEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OC ZINC000408941831 1059778102 /nfs/dbraw/zinc/77/81/02/1059778102.db2.gz DCESWILZAPAIJZ-ZXLOOTFSSA-N 1 0 569.659 3.062 40 30 KGEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000408958734 1059041920 /nfs/dbraw/zinc/04/19/20/1059041920.db2.gz WNSIVZKEEQSNQI-FWMHORCBSA-N 1 0 539.633 3.053 40 30 KGEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000408958735 1059800029 /nfs/dbraw/zinc/80/00/29/1059800029.db2.gz WNSIVZKEEQSNQI-HQVXRRDNSA-N 1 0 539.633 3.053 40 30 KGEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000408958736 1059799944 /nfs/dbraw/zinc/79/99/44/1059799944.db2.gz WNSIVZKEEQSNQI-UNUWJANVSA-N 1 0 539.633 3.053 40 30 KGEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000408958737 1059800170 /nfs/dbraw/zinc/80/01/70/1059800170.db2.gz WNSIVZKEEQSNQI-WWOWRYLLSA-N 1 0 539.633 3.053 40 30 KGEBRO C=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@H]6[C@H](O[C@@H]7CC[C@@H](CC(=O)C[C@@H]8[C@@H](C[C@@H]9O[C@H](CC[C@H]1O2)C[C@H](C)C9=C)O[C@@H](C[C@@H](O)C[NH3+])[C@H]8OC)O[C@H]7[C@H]6O3)[C@@H]5O4 ZINC001529022428 1060035935 /nfs/dbraw/zinc/03/59/35/1060035935.db2.gz UFNVPOGXISZXJD-PEBUJVPOSA-N 1 0 729.908 3.438 40 30 KGEBRO C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCC[N@H+]3C)nc3c2CCN(c2cc(O)cc4ccccc42)C3)C[C@@H]1CC#N ZINC001560403858 1060050102 /nfs/dbraw/zinc/05/01/02/1060050102.db2.gz YKGVCHZNLOIACZ-ZEQRLZLVSA-N 1 0 567.694 3.488 40 30 KGEBRO CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O ZINC001570005716 1060051666 /nfs/dbraw/zinc/05/16/66/1060051666.db2.gz IUCZZHVKCDIHRC-IBIQUTNCSA-N 1 0 613.789 3.035 40 30 KGEBRO