smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O ZINC000003913952 717097897 /nfs/dbraw/zinc/09/78/97/717097897.db2.gz XAKKNLNAJBNLPC-MAYKBZFQSA-O 0 0 557.610 -0.985 1 30 in-man KBEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000003923778 561686181 /nfs/dbraw/zinc/68/61/81/561686181.db2.gz DONMTDNLNMLOIC-OTWHNJEPSA-N 0 0 527.619 -0.080 1 30 KBEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000003979092 561692165 /nfs/dbraw/zinc/69/21/65/561692165.db2.gz ZDBJNNBVIRSCJN-PWMDHOHUSA-N 0 0 522.503 -0.424 1 30 KBEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](CC(C)=O)cc3)OC[C@H]12)c1csc(N)n1 ZINC000004620777 561695101 /nfs/dbraw/zinc/69/51/01/561695101.db2.gz MEXPHEGRAKFQOS-NOSRAPPPSA-O 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CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026484910 561792296 /nfs/dbraw/zinc/79/22/96/561792296.db2.gz GAJXJCPILRZGTN-SPHOGXRMSA-N 0 0 631.731 -0.639 1 30 KBEFRN CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026485751 561792386 /nfs/dbraw/zinc/79/23/86/561792386.db2.gz SVATYDFFCFAXEE-LROMGURASA-N 0 0 717.869 -0.831 1 30 KBEFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026490410 561793160 /nfs/dbraw/zinc/79/31/60/561793160.db2.gz VUAYXTSOPUFFFY-LROMGURASA-N 0 0 689.859 -0.796 1 30 KBEFRN CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026493433 561793762 /nfs/dbraw/zinc/79/37/62/561793762.db2.gz MUKZHIVHSTYUKP-KHUIQGCPSA-N 0 0 659.745 -0.709 1 30 KBEFRN 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C=C(C)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]1C/C(=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 ZINC000044417893 562657190 /nfs/dbraw/zinc/65/71/90/562657190.db2.gz YIAMHLDJJPJHOO-KESAMHMRSA-N 0 0 506.504 -0.048 1 30 KBEFRN C=C(C)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]1C/C(=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 ZINC000044417898 562657179 /nfs/dbraw/zinc/65/71/79/562657179.db2.gz YIAMHLDJJPJHOO-FCCPMCCSSA-N 0 0 506.504 -0.048 1 30 KBEFRN C=C(C)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@H]1C/C(=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 ZINC000044417904 562657180 /nfs/dbraw/zinc/65/71/80/562657180.db2.gz YIAMHLDJJPJHOO-YFOJKJDCSA-N 0 0 506.504 -0.048 1 30 KBEFRN C=C(C)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@H]1C/C(=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 ZINC000044417908 562657181 /nfs/dbraw/zinc/65/71/81/562657181.db2.gz YIAMHLDJJPJHOO-VJWVQTGGSA-N 0 0 506.504 -0.048 1 30 KBEFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000045356777 562661898 /nfs/dbraw/zinc/66/18/98/562661898.db2.gz QMMRNNSLRQXSAE-IHRRRGAJSA-N 0 0 518.572 -0.703 1 30 KBEFRN O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(CCO)CC4)CC3)cc2)CCOCC1 ZINC000049089771 562664435 /nfs/dbraw/zinc/66/44/35/562664435.db2.gz PXTTXJDSBQDLQB-UHFFFAOYSA-N 0 0 524.640 -0.132 1 30 KBEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ncn(C)c4c3)CS[C@H]12)c1csc(N)n1 ZINC000049654642 562668073 /nfs/dbraw/zinc/66/80/73/562668073.db2.gz BPUXJALBEQLHLR-ARLAXHMGSA-O 0 0 529.584 -0.311 1 30 KBEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000049695258 562670308 /nfs/dbraw/zinc/67/03/08/562670308.db2.gz IRGYAWFSRNHKMR-AXHODUCLSA-N 0 0 683.825 -0.735 1 30 KBEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000049695259 562670354 /nfs/dbraw/zinc/67/03/54/562670354.db2.gz IRGYAWFSRNHKMR-WOMRAOQGSA-N 0 0 683.825 -0.735 1 30 KBEFRN CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000049707890 562670846 /nfs/dbraw/zinc/67/08/46/562670846.db2.gz JTFABGFAYIMYQW-TXYKUJSXSA-N 0 0 723.777 -0.881 1 30 KBEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000049708325 562670870 /nfs/dbraw/zinc/67/08/70/562670870.db2.gz KOKSMJUYQDLPCF-DUSBTPNUSA-N 0 0 607.705 -0.484 1 30 KBEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000049709026 562671173 /nfs/dbraw/zinc/67/11/73/562671173.db2.gz FAOCDUKAEDZXAW-MLCQCVOFSA-N 0 0 593.678 -0.872 1 30 KBEFRN CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000049757123 562675547 /nfs/dbraw/zinc/67/55/47/562675547.db2.gz LLTAKNRYOCZNSJ-FHWLQOOXSA-N 0 0 594.626 -0.315 1 30 KBEFRN CC(C)[C@H](NC(=O)c1ccccc1I)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000049762314 562676461 /nfs/dbraw/zinc/67/64/61/562676461.db2.gz JIQLEEAXRQLCRD-KBPBESRZSA-N 0 0 563.353 -0.088 1 30 KBEFRN CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(I)nc3NC)[C@H](O)[C@@H]1O ZINC000049767188 562677408 /nfs/dbraw/zinc/67/74/08/562677408.db2.gz BCVBJXQWJBXGPQ-VBJYJYTRSA-N 0 0 599.408 -0.317 1 30 KBEFRN CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@H](n2cnc3c2nc(I)nc3NC)[C@H](O)[C@@H]1O ZINC000049767189 562677463 /nfs/dbraw/zinc/67/74/63/562677463.db2.gz BCVBJXQWJBXGPQ-ZYGBAOOYSA-N 0 0 599.408 -0.317 1 30 KBEFRN CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049767560 562677606 /nfs/dbraw/zinc/67/76/06/562677606.db2.gz GCVPWGCDMWHPKP-PNZGNAALSA-N 0 0 654.762 -0.770 1 30 KBEFRN 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562679045 /nfs/dbraw/zinc/67/90/45/562679045.db2.gz HXJGGTSHUGQFKA-CQJMVLFOSA-N 0 0 634.779 -0.245 1 30 KBEFRN CCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NC[C@@H](O)CO ZINC000049775470 562679063 /nfs/dbraw/zinc/67/90/63/562679063.db2.gz HXJGGTSHUGQFKA-RSYZFUPGSA-N 0 0 634.779 -0.245 1 30 KBEFRN CC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@@]6(O)[C@@H]5[C@@](O2)(O[C@H]2[C@@H]6OC(=O)[C@]2(C)O)C(=O)C4=CC[C@@H]13 ZINC000049780640 562682036 /nfs/dbraw/zinc/68/20/36/562682036.db2.gz ZQOONWLSKQGNJP-UUULOBSYSA-N 0 0 574.579 -0.223 1 30 KBEFRN CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1 ZINC000049784288 562683556 /nfs/dbraw/zinc/68/35/56/562683556.db2.gz YTDKTTWHDADJHF-XUBLHFMZSA-N 0 0 679.724 -0.876 1 30 KBEFRN CC(=O)OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@]4(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 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562688532 /nfs/dbraw/zinc/68/85/32/562688532.db2.gz IFMPLFWTPOJSSA-LHVHEXEASA-N 0 0 695.767 -0.799 1 30 KBEFRN COC[C@H](NC(=O)c1cc(OC)no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 ZINC000049872123 562689783 /nfs/dbraw/zinc/68/97/83/562689783.db2.gz KEQXNGHAMBTTQH-VQIKXDESSA-N 0 0 532.550 -0.355 1 30 KBEFRN C=C[C@@H]1[C@@H]2C[C@H]3N(CC[C@@]34C(=O)Nc3ccccc34)C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000049872369 562689979 /nfs/dbraw/zinc/68/99/79/562689979.db2.gz UXDQUMNIWFOBFX-NXTSHNLASA-N 0 0 514.531 -0.644 1 30 KBEFRN COC(=O)[C@H]1OC[C@@]23[C@H]4[C@@H](OC[C@]4(C(=O)OC)[C@H](OC(C)=O)C[C@@H]2OC(C)=O)[C@@H](O)[C@@](C)([C@]24O[C@@]2(C)[C@H]2C[C@@H]4O[C@@H]4OC=C[C@]24O)[C@H]13 ZINC000049889233 562691903 /nfs/dbraw/zinc/69/19/03/562691903.db2.gz WCKRCDIVSWWTJC-NRRASYIRSA-N 0 0 664.657 -0.469 1 30 KBEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]4[C@@]3(C)[C@H]([C@H](OC(C)=O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O 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CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1CC[C@H]([NH+](C)C)[C@@H](C)O1 ZINC000096914166 562800684 /nfs/dbraw/zinc/80/06/84/562800684.db2.gz WLIIRRSLUNWTNE-DQHSBORUSA-N 0 0 687.747 -0.091 1 30 KBEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H]([C@@H](O)C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777456 574418729 /nfs/dbraw/zinc/41/87/29/574418729.db2.gz YFLAVJCREXGADP-NOQYBOOUSA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H]([C@@H](O)C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777460 574418727 /nfs/dbraw/zinc/41/87/27/574418727.db2.gz YFLAVJCREXGADP-YZMSMRGPSA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H]([C@@H](O)C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777462 574418730 /nfs/dbraw/zinc/41/87/30/574418730.db2.gz YFLAVJCREXGADP-FXTDOJBBSA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777482 574418735 /nfs/dbraw/zinc/41/87/35/574418735.db2.gz DUGJJSWZRHBJJK-YOSIBKGYSA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C[C@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777484 574418739 /nfs/dbraw/zinc/41/87/39/574418739.db2.gz DUGJJSWZRHBJJK-XTZGBLDASA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777485 574418744 /nfs/dbraw/zinc/41/87/44/574418744.db2.gz DUGJJSWZRHBJJK-WIGBPZLYSA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777487 574418741 /nfs/dbraw/zinc/41/87/41/574418741.db2.gz DUGJJSWZRHBJJK-CAMZLPRKSA-N 0 0 544.553 -0.277 1 30 endogenous,in-man KBEFRN C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782511 574418925 /nfs/dbraw/zinc/41/89/25/574418925.db2.gz BQKJRWQLMRWZET-UGYXCJFPSA-N 0 0 508.564 -0.358 1 30 endogenous,in-man KBEFRN C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782517 574418927 /nfs/dbraw/zinc/41/89/27/574418927.db2.gz BQKJRWQLMRWZET-FEDSSJTBSA-N 0 0 508.564 -0.358 1 30 endogenous,in-man KBEFRN CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100785880 562807890 /nfs/dbraw/zinc/80/78/90/562807890.db2.gz WTAPIYOULRVMQJ-AXFQPOKPSA-N 0 0 583.642 -0.032 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100785882 562807920 /nfs/dbraw/zinc/80/79/20/562807920.db2.gz WTAPIYOULRVMQJ-UAGKTBOXSA-N 0 0 583.642 -0.032 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100785884 562807886 /nfs/dbraw/zinc/80/78/86/562807886.db2.gz WTAPIYOULRVMQJ-OKYWTRNGSA-N 0 0 583.642 -0.032 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100785887 562807925 /nfs/dbraw/zinc/80/79/25/562807925.db2.gz WTAPIYOULRVMQJ-WOTXACPJSA-N 0 0 583.642 -0.032 1 30 KBEFRN C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000100786708 562807942 /nfs/dbraw/zinc/80/79/42/562807942.db2.gz OTXHRVNSCWXSDG-NXHKEXIGSA-N 0 0 543.577 -0.656 1 30 KBEFRN C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000100786709 562807884 /nfs/dbraw/zinc/80/78/84/562807884.db2.gz OTXHRVNSCWXSDG-JWSLTVIYSA-N 0 0 543.577 -0.656 1 30 KBEFRN C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000100786711 562807927 /nfs/dbraw/zinc/80/79/27/562807927.db2.gz OTXHRVNSCWXSDG-ZHMRFMECSA-N 0 0 543.577 -0.656 1 30 KBEFRN C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000100786714 562807879 /nfs/dbraw/zinc/80/78/79/562807879.db2.gz OTXHRVNSCWXSDG-GKTKXVBNSA-N 0 0 543.577 -0.656 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100868841 562808312 /nfs/dbraw/zinc/80/83/12/562808312.db2.gz CDNCMROEJAHBLY-ZVEIBNHASA-N 0 0 622.631 -0.134 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100868843 562808301 /nfs/dbraw/zinc/80/83/01/562808301.db2.gz CDNCMROEJAHBLY-PCCJEZPISA-N 0 0 622.631 -0.134 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100868846 562808285 /nfs/dbraw/zinc/80/82/85/562808285.db2.gz CDNCMROEJAHBLY-HJPVWCKFSA-N 0 0 622.631 -0.134 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100868847 562808307 /nfs/dbraw/zinc/80/83/07/562808307.db2.gz CDNCMROEJAHBLY-YCSSNQTESA-N 0 0 622.631 -0.134 1 30 KBEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100869793 562808286 /nfs/dbraw/zinc/80/82/86/562808286.db2.gz PVMRVQBAIBBACV-SZMVEJBESA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100869797 562808291 /nfs/dbraw/zinc/80/82/91/562808291.db2.gz PVMRVQBAIBBACV-NUGBZSSESA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100869799 562808288 /nfs/dbraw/zinc/80/82/88/562808288.db2.gz PVMRVQBAIBBACV-FSUVTHKUSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100869802 562808302 /nfs/dbraw/zinc/80/83/02/562808302.db2.gz PVMRVQBAIBBACV-MAYJWXNGSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100870133 562808314 /nfs/dbraw/zinc/80/83/14/562808314.db2.gz UMVMCQLYLQLARV-XRNJBUDDSA-N 0 0 558.588 -0.426 1 30 KBEFRN CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100870134 562808298 /nfs/dbraw/zinc/80/82/98/562808298.db2.gz UMVMCQLYLQLARV-XDCZLDTCSA-N 0 0 558.588 -0.426 1 30 KBEFRN CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100870135 562808322 /nfs/dbraw/zinc/80/83/22/562808322.db2.gz UMVMCQLYLQLARV-BHUCTSLKSA-N 0 0 558.588 -0.426 1 30 KBEFRN CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100870138 562808351 /nfs/dbraw/zinc/80/83/51/562808351.db2.gz UMVMCQLYLQLARV-LOSFUDGUSA-N 0 0 558.588 -0.426 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100870899 562808325 /nfs/dbraw/zinc/80/83/25/562808325.db2.gz PVMRVQBAIBBACV-GSZBEHFKSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100870900 562808328 /nfs/dbraw/zinc/80/83/28/562808328.db2.gz PVMRVQBAIBBACV-KOBBDRDFSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100870901 562808338 /nfs/dbraw/zinc/80/83/38/562808338.db2.gz PVMRVQBAIBBACV-BQKBYWDMSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100870902 562808353 /nfs/dbraw/zinc/80/83/53/562808353.db2.gz PVMRVQBAIBBACV-LPTIIBKPSA-N 0 0 572.615 -0.036 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]3CCC[NH2+]3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100872191 562808331 /nfs/dbraw/zinc/80/83/31/562808331.db2.gz TWGIKHIMCLIDPF-YWHCIKBHSA-N 0 0 556.572 -0.657 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]3CCC[NH2+]3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100872192 562808340 /nfs/dbraw/zinc/80/83/40/562808340.db2.gz TWGIKHIMCLIDPF-JJNCJKRQSA-N 0 0 556.572 -0.657 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]3CCC[NH2+]3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100872193 562808337 /nfs/dbraw/zinc/80/83/37/562808337.db2.gz TWGIKHIMCLIDPF-LMEJIIGNSA-N 0 0 556.572 -0.657 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)[C@@H]3CCC[NH2+]3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100872195 562808372 /nfs/dbraw/zinc/80/83/72/562808372.db2.gz TWGIKHIMCLIDPF-GRMWJXIVSA-N 0 0 556.572 -0.657 1 30 KBEFRN CC[C@H](C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100873550 562808371 /nfs/dbraw/zinc/80/83/71/562808371.db2.gz RSRJHXAKAXNJDW-QJPJJUABSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC[C@H](C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100873554 562808362 /nfs/dbraw/zinc/80/83/62/562808362.db2.gz RSRJHXAKAXNJDW-BERLSHKHSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC[C@H](C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100873558 562808358 /nfs/dbraw/zinc/80/83/58/562808358.db2.gz RSRJHXAKAXNJDW-MCHWYIQZSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC[C@H](C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100873561 562808370 /nfs/dbraw/zinc/80/83/70/562808370.db2.gz RSRJHXAKAXNJDW-DWBAZDSVSA-N 0 0 572.615 -0.036 1 30 KBEFRN CC(C)C[C@H](NC(=O)C[NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100874352 562808365 /nfs/dbraw/zinc/80/83/65/562808365.db2.gz NOORLIYOMYMKRN-ZUBHXTICSA-N 0 0 629.667 -0.920 1 30 KBEFRN CC(C)C[C@H](NC(=O)C[NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100874361 562808376 /nfs/dbraw/zinc/80/83/76/562808376.db2.gz NOORLIYOMYMKRN-UPMBNCNBSA-N 0 0 629.667 -0.920 1 30 KBEFRN CC(C)C[C@H](NC(=O)C[NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100874369 562808361 /nfs/dbraw/zinc/80/83/61/562808361.db2.gz NOORLIYOMYMKRN-WPMBREIJSA-N 0 0 629.667 -0.920 1 30 KBEFRN CC(C)C[C@H](NC(=O)C[NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100874377 562808377 /nfs/dbraw/zinc/80/83/77/562808377.db2.gz NOORLIYOMYMKRN-HKLPHPELSA-N 0 0 629.667 -0.920 1 30 KBEFRN CCCC[NH2+]CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100876762 562808387 /nfs/dbraw/zinc/80/83/87/562808387.db2.gz OKUBMHBVVZAIRZ-AGUQABAASA-N 0 0 572.615 -0.019 1 30 KBEFRN CCCC[NH2+]CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100876766 562808375 /nfs/dbraw/zinc/80/83/75/562808375.db2.gz OKUBMHBVVZAIRZ-SIOUMGEZSA-N 0 0 572.615 -0.019 1 30 KBEFRN CCCC[NH2+]CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100876770 562808374 /nfs/dbraw/zinc/80/83/74/562808374.db2.gz OKUBMHBVVZAIRZ-PYTLKIAHSA-N 0 0 572.615 -0.019 1 30 KBEFRN CCCC[NH2+]CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100876773 562808369 /nfs/dbraw/zinc/80/83/69/562808369.db2.gz OKUBMHBVVZAIRZ-GMKQTANNSA-N 0 0 572.615 -0.019 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101193692 562809866 /nfs/dbraw/zinc/80/98/66/562809866.db2.gz WIMBSAIUYIZDOM-PQIQXNMBSA-N 0 0 569.615 -0.280 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101193693 562809917 /nfs/dbraw/zinc/80/99/17/562809917.db2.gz WIMBSAIUYIZDOM-HWSMHKNHSA-N 0 0 569.615 -0.280 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101193694 562809842 /nfs/dbraw/zinc/80/98/42/562809842.db2.gz WIMBSAIUYIZDOM-FSDSDANJSA-N 0 0 569.615 -0.280 1 30 KBEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101193695 562809861 /nfs/dbraw/zinc/80/98/61/562809861.db2.gz WIMBSAIUYIZDOM-VMTUJNLTSA-N 0 0 569.615 -0.280 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000101278724 562810147 /nfs/dbraw/zinc/81/01/47/562810147.db2.gz CRJXHFMFSYLCNK-RVGWCQCUSA-N 0 0 629.667 -0.920 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000101278727 562810168 /nfs/dbraw/zinc/81/01/68/562810168.db2.gz CRJXHFMFSYLCNK-AVRIVGCVSA-N 0 0 629.667 -0.920 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000101278728 562810134 /nfs/dbraw/zinc/81/01/34/562810134.db2.gz CRJXHFMFSYLCNK-MPOQRNPVSA-N 0 0 629.667 -0.920 1 30 KBEFRN CC(C)C[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000101278729 562810155 /nfs/dbraw/zinc/81/01/55/562810155.db2.gz CRJXHFMFSYLCNK-GITYYHCGSA-N 0 0 629.667 -0.920 1 30 KBEFRN C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21 ZINC000101669639 562811667 /nfs/dbraw/zinc/81/16/67/562811667.db2.gz GVRKDOXEAXVZGI-PUJBYMOASA-N 0 0 528.514 -0.324 1 30 KBEFRN COC(=O)[C@H](C)NC1=C(Cl)C(=O)C(N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC)=C(Cl)C1=O ZINC000102000599 562812527 /nfs/dbraw/zinc/81/25/27/562812527.db2.gz LCZGPFKWUJZWRQ-YUMQZZPRSA-N 0 0 509.303 -0.593 1 30 KBEFRN COC(=O)[C@H](C)NC1=C(Br)C(=O)C(N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC)=C(Br)C1=O ZINC000102000605 562812545 /nfs/dbraw/zinc/81/25/45/562812545.db2.gz KJAPIWRRISLEPD-YUMQZZPRSA-N 0 0 598.205 -0.281 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000102294445 562813140 /nfs/dbraw/zinc/81/31/40/562813140.db2.gz VLICZFYZKSWIAM-APFQLLKZSA-N 0 0 572.615 -0.021 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000102294451 562813120 /nfs/dbraw/zinc/81/31/20/562813120.db2.gz VLICZFYZKSWIAM-BBXOBXLISA-N 0 0 572.615 -0.021 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000102294458 562813158 /nfs/dbraw/zinc/81/31/58/562813158.db2.gz VLICZFYZKSWIAM-GEYWYGHLSA-N 0 0 572.615 -0.021 1 30 KBEFRN C[C@H]1c2ccc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000102294463 562813148 /nfs/dbraw/zinc/81/31/48/562813148.db2.gz VLICZFYZKSWIAM-BAXAFXTMSA-N 0 0 572.615 -0.021 1 30 KBEFRN C=C[C@@H]1[C@H](/C=C/c2ccc[n+]([C@@H](C)C(=O)[O-])c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000103240301 562819487 /nfs/dbraw/zinc/81/94/87/562819487.db2.gz FWQZWKQALMIFIJ-ULVSZBDPSA-O 0 0 522.527 -0.719 1 30 KBEFRN COc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000105477109 562825228 /nfs/dbraw/zinc/82/52/28/562825228.db2.gz KIZDWDRRDWOXCD-PRKORJAYSA-N 0 0 568.536 -0.035 1 30 KBEFRN CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)NO)CC1 ZINC000114991191 562828735 /nfs/dbraw/zinc/82/87/35/562828735.db2.gz OIUKNLHRLRYZSP-NRFANRHFSA-N 0 0 537.620 -0.133 1 30 KBEFRN CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)NO)CC1 ZINC000114991755 562828725 /nfs/dbraw/zinc/82/87/25/562828725.db2.gz FRTIGTXSRUVYBM-NRFANRHFSA-N 0 0 537.620 -0.133 1 30 KBEFRN CC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@]12OS(=O)(=O)C=C2N ZINC000135694786 562831043 /nfs/dbraw/zinc/83/10/43/562831043.db2.gz UXCYJHAMTCUJIT-VWFIUDSGSA-N 0 0 507.477 -0.570 1 30 KBEFRN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000146414541 562838552 /nfs/dbraw/zinc/83/85/52/562838552.db2.gz YBOPFQMJVUGOGE-ZJZGAYNASA-N 0 0 581.674 -0.397 1 30 KBEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)NC1=O)C2 ZINC000149815808 562842795 /nfs/dbraw/zinc/84/27/95/562842795.db2.gz PANZEYSWCBBJCM-HHHXNRCGSA-N 0 0 543.540 -0.146 1 30 KBEFRN CN1C(=O)[C@@H](CCCCNC(=O)CCc2ccc(O)c(I)c2)NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H]1CCCNC(N)=[NH2+] ZINC000150543843 562844313 /nfs/dbraw/zinc/84/43/13/562844313.db2.gz VGMDMIGCTLKUIO-PVHODMMVSA-N 0 0 877.738 -0.399 1 30 KBEFRN CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000150593410 562846402 /nfs/dbraw/zinc/84/64/02/562846402.db2.gz WZVRXEOKWMIDDV-BCVMREHDSA-N 0 0 654.787 -0.046 1 30 KBEFRN CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000150593413 562846408 /nfs/dbraw/zinc/84/64/08/562846408.db2.gz WZVRXEOKWMIDDV-XBIORJFZSA-N 0 0 654.787 -0.046 1 30 KBEFRN CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]([NH3+])[C@@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000150615517 562848800 /nfs/dbraw/zinc/84/88/00/562848800.db2.gz SDDPACSKXXVCGC-RNAUXDPGSA-N 0 0 718.569 -0.761 1 30 KBEFRN CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]([NH3+])[C@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000150615522 562848791 /nfs/dbraw/zinc/84/87/91/562848791.db2.gz 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