smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c(Cl)c1 ZINC000001727967 561679330 /nfs/dbraw/zinc/67/93/30/561679330.db2.gz SXDZGOSHYIQGSP-UHFFFAOYSA-N 1 0 539.017 3.744 1 30 KHEFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)Oc3ccc(C#N)cc3)cc2)c(Cl)c1 ZINC000001727971 561679347 /nfs/dbraw/zinc/67/93/47/561679347.db2.gz PKCVXZDCTNXPEW-UHFFFAOYSA-N 1 0 539.017 3.744 1 30 KHEFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)Oc3ccccc3C#N)cc2)c(Cl)c1 ZINC000001728477 561679456 /nfs/dbraw/zinc/67/94/56/561679456.db2.gz INFPDTBBUFMGNI-UHFFFAOYSA-N 1 0 539.017 3.744 1 30 KHEFRO CC[NH+](CC)CCOc1ccc(C[C@@](C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1 ZINC000003820503 561683279 /nfs/dbraw/zinc/68/32/79/561683279.db2.gz PJEQSSFWNBHRSL-SANMLTNESA-N 1 0 500.617 3.948 1 30 KHEFRO Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCC[NH3+])c3C#N)c2n1 ZINC000003828881 561683413 /nfs/dbraw/zinc/68/34/13/561683413.db2.gz ISROIASQKHGIJZ-UHFFFAOYSA-N 1 0 509.010 3.648 1 30 KHEFRO CCC1=C(C(N)=O)[C@@H](c2ccc(F)cc2F)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000003979353 561692294 /nfs/dbraw/zinc/69/22/94/561692294.db2.gz PGWWSFHSBLBNGD-RUZDIDTESA-N 1 0 550.610 3.838 1 30 KHEFRO COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000003979354 561692218 /nfs/dbraw/zinc/69/22/18/561692218.db2.gz JXDBPRQKWGFDFQ-SANMLTNESA-N 1 0 581.620 3.762 1 30 KHEFRO COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3)CC2)C(=O)N1 ZINC000003979355 561692200 /nfs/dbraw/zinc/69/22/00/561692200.db2.gz MMJIOQBMUWSARZ-SANMLTNESA-N 1 0 599.610 3.901 1 30 KHEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1 ZINC000003986740 561692977 /nfs/dbraw/zinc/69/29/77/561692977.db2.gz OPERODSHFKUEFT-UHFFFAOYSA-N 1 0 564.712 3.840 1 30 KHEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)C2 ZINC000008035750 561704878 /nfs/dbraw/zinc/70/48/78/561704878.db2.gz SKKCEUXMMAMHFH-JTRFBDOMSA-N 1 0 515.651 3.556 1 30 KHEFRO N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1ccc(N=[N+]=[N-])cc1 ZINC000013456538 561713669 /nfs/dbraw/zinc/71/36/69/561713669.db2.gz KCIRGKUCOMHQQE-UHFFFAOYSA-N 1 0 503.611 3.829 1 30 KHEFRO N#CNC(=NCCNC(=O)CCCc1ccccc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000013456606 561713730 /nfs/dbraw/zinc/71/37/30/561713730.db2.gz SGJWVPNPXHYIGM-UHFFFAOYSA-N 1 0 504.679 3.597 1 30 KHEFRO N#CNC(=NCCCNC(=O)CCc1ccccc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000013456609 561713732 /nfs/dbraw/zinc/71/37/32/561713732.db2.gz UAWFAILHFVXMBS-UHFFFAOYSA-N 1 0 504.679 3.597 1 30 KHEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475656 561714678 /nfs/dbraw/zinc/71/46/78/561714678.db2.gz NAICBUGWESMBMT-UHFFFAOYSA-N 1 0 515.618 3.729 1 30 KHEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475682 561714700 /nfs/dbraw/zinc/71/47/00/561714700.db2.gz GUSXMRDZDGNCQK-UHFFFAOYSA-N 1 0 515.618 3.729 1 30 KHEFRO CC[NH+](CC)CCOc1ccc(C[C@](C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1 ZINC000013520911 561717060 /nfs/dbraw/zinc/71/70/60/561717060.db2.gz PJEQSSFWNBHRSL-AREMUKBSSA-N 1 0 500.617 3.948 1 30 KHEFRO N#Cc1c2nc(I)nc(N3CC[NH+](CCc4ccccc4)CC3)c2n2c1CCCC2 ZINC000013559635 561719627 /nfs/dbraw/zinc/71/96/27/561719627.db2.gz HTTPBCMCJZSPEO-UHFFFAOYSA-N 1 0 512.399 3.609 1 30 KHEFRO CCOCCOCCOc1cccc(N2CC[NH+](CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N ZINC000013582458 561720147 /nfs/dbraw/zinc/72/01/47/561720147.db2.gz ZSUFDIUGZONWRS-UHFFFAOYSA-N 1 0 533.673 3.715 1 30 KHEFRO C=CCN(CC=C)C(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(C(=O)N[C@H](C)c2ccccc2)c1 ZINC000013585510 561720420 /nfs/dbraw/zinc/72/04/20/561720420.db2.gz KCEHMJAHDXQQHY-JOCHJYFZSA-N 1 0 506.647 3.616 1 30 KHEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H](c3ccccc3)S(=O)(=O)c3ccccc3)CC2)n1 ZINC000013650734 561722946 /nfs/dbraw/zinc/72/29/46/561722946.db2.gz ZSNJOKMQGJLQOC-VWLOTQADSA-N 1 0 533.702 3.841 1 30 KHEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H](c3ccccc3)S(=O)(=O)c3ccccc3)CC2)n1 ZINC000013650735 561722986 /nfs/dbraw/zinc/72/29/86/561722986.db2.gz ZSNJOKMQGJLQOC-RUZDIDTESA-N 1 0 533.702 3.841 1 30 KHEFRO COCC[NH+]1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1 ZINC000013676358 561724147 /nfs/dbraw/zinc/72/41/47/561724147.db2.gz WNPXWVCMSQKVNE-UHFFFAOYSA-N 1 0 518.658 3.916 1 30 KHEFRO CC(C)[NH2+]C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676384 561724167 /nfs/dbraw/zinc/72/41/67/561724167.db2.gz DJQPLIQJUMFMDU-UHFFFAOYSA-N 1 0 508.692 3.849 1 30 KHEFRO CC(C)(C)[NH+]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676396 561724156 /nfs/dbraw/zinc/72/41/56/561724156.db2.gz LJDJFTDNISLGMV-UHFFFAOYSA-N 1 0 508.692 3.803 1 30 KHEFRO C=C(COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]([C@](C)(O)CCC)C2)C(=O)OC ZINC000013730993 561725144 /nfs/dbraw/zinc/72/51/44/561725144.db2.gz ORWZTKJMAQGECS-TVQXRLMPSA-N 1 0 509.643 3.566 1 30 KHEFRO C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314)C(=O)OC ZINC000013730996 561725127 /nfs/dbraw/zinc/72/51/27/561725127.db2.gz CAAHFTSIXKSWPY-FSYRHIKOSA-N 1 0 512.606 3.975 1 30 KHEFRO Cc1cc(OCc2ccc(C#N)cc2)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735534 561725611 /nfs/dbraw/zinc/72/56/11/561725611.db2.gz NHCCKEVHSJJHRD-BTYSJIOQSA-N 1 0 512.654 3.878 1 30 KHEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br ZINC000013804353 561731152 /nfs/dbraw/zinc/73/11/52/561731152.db2.gz FRGCCQHFCXAKBI-UHFFFAOYSA-O 1 0 503.442 3.815 1 30 KHEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000013804417 561731177 /nfs/dbraw/zinc/73/11/77/561731177.db2.gz VGWGUCWZYGKHMG-UHFFFAOYSA-O 1 0 517.635 3.586 1 30 KHEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1 ZINC000013804446 561731161 /nfs/dbraw/zinc/73/11/61/561731161.db2.gz VWOLXHVDFLPSCF-UHFFFAOYSA-N 1 0 526.660 3.645 1 30 KHEFRO CN1C=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O ZINC000013809157 561731575 /nfs/dbraw/zinc/73/15/75/561731575.db2.gz LDXAPIWITLZXNM-XMMPIXPASA-N 1 0 511.548 3.748 1 30 KHEFRO CN1C=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC1=O ZINC000013809159 561731573 /nfs/dbraw/zinc/73/15/73/561731573.db2.gz LDXAPIWITLZXNM-DEOSSOPVSA-N 1 0 511.548 3.748 1 30 KHEFRO CC1=C(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809176 561731784 /nfs/dbraw/zinc/73/17/84/561731784.db2.gz KOEKJPAUBRTOCK-RUZDIDTESA-N 1 0 511.548 3.989 1 30 KHEFRO CN1C=C(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O ZINC000013809201 561731723 /nfs/dbraw/zinc/73/17/23/561731723.db2.gz LKCYPDONQAJLQQ-RUZDIDTESA-N 1 0 511.548 3.941 1 30 KHEFRO CC[NH+](CC)CCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)c3cccs3)C2=O)C=C1CCCC(=O)OC ZINC000013817295 561732096 /nfs/dbraw/zinc/73/20/96/561732096.db2.gz SRZUXVWJJJTJEN-MHZLTWQESA-N 1 0 514.644 3.900 1 30 KHEFRO CC[NH+](CC)CCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)c3cccs3)C2=O)C=C1CCCC(=O)OC ZINC000013817299 561732110 /nfs/dbraw/zinc/73/21/10/561732110.db2.gz SRZUXVWJJJTJEN-HHHXNRCGSA-N 1 0 514.644 3.900 1 30 KHEFRO CCC1=C(C(N)=O)[C@H](c2ccc(F)cc2F)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000014096337 561736414 /nfs/dbraw/zinc/73/64/14/561736414.db2.gz PGWWSFHSBLBNGD-VWLOTQADSA-N 1 0 550.610 3.838 1 30 KHEFRO COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000014096338 561736464 /nfs/dbraw/zinc/73/64/64/561736464.db2.gz JXDBPRQKWGFDFQ-AREMUKBSSA-N 1 0 581.620 3.762 1 30 KHEFRO COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3)CC2)C(=O)N1 ZINC000014096339 561736436 /nfs/dbraw/zinc/73/64/36/561736436.db2.gz MMJIOQBMUWSARZ-AREMUKBSSA-N 1 0 599.610 3.901 1 30 KHEFRO C=CC[C@@]1([N@H+](CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)c2ccccc2NC1=O ZINC000014946412 561743877 /nfs/dbraw/zinc/74/38/77/561743877.db2.gz JETADCIDVOPMFX-ZZIVEYDLSA-N 1 0 563.695 3.828 1 30 KHEFRO C=CC[C@]1([N@H+](CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)c2ccccc2NC1=O ZINC000014946413 561743852 /nfs/dbraw/zinc/74/38/52/561743852.db2.gz JETADCIDVOPMFX-YCSUNMESSA-N 1 0 563.695 3.828 1 30 KHEFRO CCN(CC)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(OC)c(OCCc2ccc(Cl)cc2Cl)c1 ZINC000014953551 561746580 /nfs/dbraw/zinc/74/65/80/561746580.db2.gz OFZAUYABIXXPNV-NRFANRHFSA-N 1 0 552.503 3.644 1 30 KHEFRO C#CCN(Cc1cc2c(cc1Cl)nc(CN1CC[NH+](CC)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000022036138 561758999 /nfs/dbraw/zinc/75/89/99/561758999.db2.gz NTAXLSLJDSUQBG-UHFFFAOYSA-N 1 0 598.151 3.689 1 30 KHEFRO CN(c1c(CN2CC[NH+](C)CC2)cccc1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000022450147 561759248 /nfs/dbraw/zinc/75/92/48/561759248.db2.gz YYZDREAOBMTNAP-UHFFFAOYSA-N 1 0 545.061 3.824 1 30 KHEFRO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000022930936 561760325 /nfs/dbraw/zinc/76/03/25/561760325.db2.gz VOUVVBUKNLBXGS-UHFFFAOYSA-N 1 0 521.618 3.901 1 30 KHEFRO N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1cc(I)c(N)c(I)c1 ZINC000026293348 561781052 /nfs/dbraw/zinc/78/10/52/561781052.db2.gz FHQIGMPUFCCKMC-UHFFFAOYSA-N 1 0 729.405 3.679 1 30 KHEFRO N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1cccc(I)c1 ZINC000026294086 561781001 /nfs/dbraw/zinc/78/10/01/561781001.db2.gz GOSIDFUWXOVALS-UHFFFAOYSA-N 1 0 602.521 3.882 1 30 KHEFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000026387787 561784880 /nfs/dbraw/zinc/78/48/80/561784880.db2.gz UIKLUOQTFRQIDV-DYIKCSJPSA-N 1 0 648.701 3.572 1 30 KHEFRO C[NH+](C)CCCCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO ZINC000026397994 561787536 /nfs/dbraw/zinc/78/75/36/561787536.db2.gz QCHJWCBHICZTTP-VPUSJEBWSA-N 1 0 608.224 3.594 1 30 KHEFRO C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](c1ccc(CNC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000026485371 561792397 /nfs/dbraw/zinc/79/23/97/561792397.db2.gz KKGVDJMIRWTBLK-PICSWQFRSA-N 1 0 702.705 3.718 1 30 KHEFRO C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](c1ccc(CNC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000026485381 561792422 /nfs/dbraw/zinc/79/24/22/561792422.db2.gz KKGVDJMIRWTBLK-VIMZHFCGSA-N 1 0 702.705 3.718 1 30 KHEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CS(=O)(=O)c4ccccc43)CC2)n1 ZINC000026500725 561795333 /nfs/dbraw/zinc/79/53/33/561795333.db2.gz WADQIAPDEGLTSG-RUZDIDTESA-N 1 0 545.713 3.745 1 30 KHEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H]3c4ccccc4CS(=O)(=O)c4ccccc43)CC2)n1 ZINC000026500728 561795365 /nfs/dbraw/zinc/79/53/65/561795365.db2.gz WADQIAPDEGLTSG-VWLOTQADSA-N 1 0 545.713 3.745 1 30 KHEFRO CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(Nc3ccc(O)cc3)=[NH+]CCO)C2=O)c1 ZINC000026576319 561800087 /nfs/dbraw/zinc/80/00/87/561800087.db2.gz KKLCIAAEXXUPDX-SANMLTNESA-N 1 0 544.656 3.820 1 30 KHEFRO CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(Nc3ccc(O)cc3)=[NH+]CCO)C2=O)c1 ZINC000026576320 561800113 /nfs/dbraw/zinc/80/01/13/561800113.db2.gz KKLCIAAEXXUPDX-AREMUKBSSA-N 1 0 544.656 3.820 1 30 KHEFRO O[C@H](Cn1cnc2c1ncnc2C#Cc1ccccc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576417 561800199 /nfs/dbraw/zinc/80/01/99/561800199.db2.gz ATBZEFHHRJQERJ-LJAQVGFWSA-N 1 0 528.660 3.994 1 30 KHEFRO O[C@@H](Cn1cnc2c1ncnc2C#Cc1ccccc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576418 561800267 /nfs/dbraw/zinc/80/02/67/561800267.db2.gz ATBZEFHHRJQERJ-GDLZYMKVSA-N 1 0 528.660 3.994 1 30 KHEFRO CN1C=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O ZINC000026644456 561807185 /nfs/dbraw/zinc/80/71/85/561807185.db2.gz YKHANSHTGFUQLD-RUZDIDTESA-N 1 0 536.558 3.619 1 30 KHEFRO CN1C=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C1=O ZINC000026651220 561808435 /nfs/dbraw/zinc/80/84/35/561808435.db2.gz ACUBKRQETGSILZ-AREMUKBSSA-N 1 0 550.585 3.961 1 30 KHEFRO Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCC[NH+](C)C)cc1 ZINC000026653303 561808700 /nfs/dbraw/zinc/80/87/00/561808700.db2.gz FWRANZUQAGPBMV-FTJBHMTQSA-N 1 0 516.727 3.743 1 30 KHEFRO COCC1=C(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000026657168 561809571 /nfs/dbraw/zinc/80/95/71/561809571.db2.gz KQUFPVZMSZOANN-AREMUKBSSA-N 1 0 541.574 3.616 1 30 KHEFRO O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCC[NH+]1CCOCC1)NO ZINC000026657227 561809662 /nfs/dbraw/zinc/80/96/62/561809662.db2.gz MWWSEQIBKWJTDA-VPUSJEBWSA-N 1 0 579.182 3.858 1 30 KHEFRO Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCC[NH+]2CCOCC2)cc1 ZINC000026658294 561809855 /nfs/dbraw/zinc/80/98/55/561809855.db2.gz UVOFCKSSQUNXIZ-IZLXSDGUSA-N 1 0 558.764 3.513 1 30 KHEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I ZINC000026743924 561818557 /nfs/dbraw/zinc/81/85/57/561818557.db2.gz SLOHACOOTKMFIX-UHFFFAOYSA-O 1 0 550.442 3.657 1 30 KHEFRO COc1ccc(S(=O)(=O)N(C)c2c(CN3CC[NH+](C)CC3)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)NO)cc1 ZINC000026745233 561818627 /nfs/dbraw/zinc/81/86/27/561818627.db2.gz CLPQPSHMBDAYLR-UHFFFAOYSA-N 1 0 608.639 3.952 1 30 KHEFRO C=CC[N@@H+](CCOc1cccc2ccccc21)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026750993 561819683 /nfs/dbraw/zinc/81/96/83/561819683.db2.gz SABMKYCAGMMMCT-UHFFFAOYSA-N 1 0 502.658 3.675 1 30 KHEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000026753090 561820103 /nfs/dbraw/zinc/82/01/03/561820103.db2.gz ACXQYDRIAAMDET-UHFFFAOYSA-O 1 0 599.677 3.840 1 30 KHEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000026753273 561820105 /nfs/dbraw/zinc/82/01/05/561820105.db2.gz BWLCUVDSGZQBCA-UHFFFAOYSA-O 1 0 579.724 3.853 1 30 KHEFRO COc1cc2c(cc1Cl)[n+](=O)c1cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C#N)cc1n2O ZINC000027208688 561846537 /nfs/dbraw/zinc/84/65/37/561846537.db2.gz CXDBAUMOIXGNLJ-UHFFFAOYSA-N 1 0 507.914 3.715 1 30 KHEFRO N#CN=C(Nc1ccc(I)cc1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000027210703 561847233 /nfs/dbraw/zinc/84/72/33/561847233.db2.gz IUJQODUZUHFDRG-QFIPXVFZSA-N 1 0 526.382 3.722 1 30 KHEFRO N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1cccc(I)c1 ZINC000027210707 561847184 /nfs/dbraw/zinc/84/71/84/561847184.db2.gz DFKRMZGQHYWCSN-QFIPXVFZSA-N 1 0 526.382 3.722 1 30 KHEFRO COCCOc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027299748 561848917 /nfs/dbraw/zinc/84/89/17/561848917.db2.gz CRUSCVHGWRDRGJ-UHFFFAOYSA-N 1 0 559.671 3.745 1 30 KHEFRO COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCC[NH+]1CCCCC1 ZINC000027299755 561848901 /nfs/dbraw/zinc/84/89/01/561848901.db2.gz RWFRKABSKXTCJU-UHFFFAOYSA-N 1 0 559.671 3.745 1 30 KHEFRO COc1ccc2cccc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2c1 ZINC000027304952 561849466 /nfs/dbraw/zinc/84/94/66/561849466.db2.gz KFOJIMBQQVPVPE-SVBPBHIXSA-N 1 0 576.698 3.666 1 30 KHEFRO COc1ccc2cccc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c2c1 ZINC000027312616 561850870 /nfs/dbraw/zinc/85/08/70/561850870.db2.gz PSDSMCQYQUWIMJ-AYQJTBPPSA-N 1 0 675.831 3.807 1 30 KHEFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000027312998 561851049 /nfs/dbraw/zinc/85/10/49/561851049.db2.gz FPXKSVQUCFQUMV-GOTSBHOMSA-N 1 0 632.640 3.630 1 30 KHEFRO COc1cc(O)c(/C=N/CC(C)(C)CNCC[NH2+]CC(C)(C)C/N=C\c2c(O)cc(OC)cc2OC)c(OC)c1 ZINC000027442406 561861010 /nfs/dbraw/zinc/86/10/10/561861010.db2.gz AKDCVNGOJGVTLG-VDIQSLMDSA-N 1 0 558.720 3.902 1 30 KHEFRO COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3F)CC2)C(=O)N1 ZINC000027547218 561867102 /nfs/dbraw/zinc/86/71/02/561867102.db2.gz GDBMQKGUAQWBLZ-AREMUKBSSA-N 1 0 599.610 3.901 1 30 KHEFRO COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3F)CC2)C(=O)N1 ZINC000027547222 561867105 /nfs/dbraw/zinc/86/71/05/561867105.db2.gz GDBMQKGUAQWBLZ-SANMLTNESA-N 1 0 599.610 3.901 1 30 KHEFRO COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1 ZINC000027547721 561867157 /nfs/dbraw/zinc/86/71/57/561867157.db2.gz FSLHHCTXUZIEFO-AREMUKBSSA-N 1 0 599.610 3.901 1 30 KHEFRO COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1 ZINC000027547725 561867191 /nfs/dbraw/zinc/86/71/91/561867191.db2.gz FSLHHCTXUZIEFO-SANMLTNESA-N 1 0 599.610 3.901 1 30 KHEFRO C=CCOC(=O)N1CCC(Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)OCC)cc2)CC1 ZINC000027554336 561868924 /nfs/dbraw/zinc/86/89/24/561868924.db2.gz CXEBNJSSOXDRHO-SANMLTNESA-N 1 0 536.629 3.787 1 30 KHEFRO C=CCOC(=O)N1CCC(Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)OCC)cc2)CC1 ZINC000027554338 561869092 /nfs/dbraw/zinc/86/90/92/561869092.db2.gz CXEBNJSSOXDRHO-AREMUKBSSA-N 1 0 536.629 3.787 1 30 KHEFRO CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCC[NH+]1CCN(CCOCc2ccc(O)c(C(N)=O)c2)CC1 ZINC000027561733 561870925 /nfs/dbraw/zinc/87/09/25/561870925.db2.gz LOKLTBZVOBVECV-UHFFFAOYSA-N 1 0 630.668 3.543 1 30 KHEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000027563492 561871322 /nfs/dbraw/zinc/87/13/22/561871322.db2.gz SDLAGDZFGDPJLC-PMERELPUSA-N 1 0 573.690 3.952 1 30 KHEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000027563495 561871398 /nfs/dbraw/zinc/87/13/98/561871398.db2.gz SDLAGDZFGDPJLC-SSEXGKCCSA-N 1 0 573.690 3.952 1 30 KHEFRO C#CCN(Cc1cc2c(cc1C)nc(CN1CC[NH+](C)CC1)[nH]c2=O)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000027747708 561883080 /nfs/dbraw/zinc/88/30/80/561883080.db2.gz YKYGLROYAXGHKK-UHFFFAOYSA-N 1 0 611.678 3.596 1 30 KHEFRO C#CCN(Cc1cc2c(cc1C)nc(CN(C)CC[NH+](C)C)[nH]c2=O)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000027758710 561883819 /nfs/dbraw/zinc/88/38/19/561883819.db2.gz ZYKSJLAMYCFPOX-UHFFFAOYSA-N 1 0 613.694 3.842 1 30 KHEFRO Cc1cc(OCc2ccc(C#N)cc2)cc(C)c1C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 ZINC000027992469 561893174 /nfs/dbraw/zinc/89/31/74/561893174.db2.gz NHCCKEVHSJJHRD-RNWIMVQKSA-N 1 0 512.654 3.878 1 30 KHEFRO C[C@]12CC[C@@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028002274 561894967 /nfs/dbraw/zinc/89/49/67/561894967.db2.gz XVWLKVKRXSNDPH-ZEATWCDOSA-N 1 0 633.722 3.669 1 30 KHEFRO C[C@]12CC[C@@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028002279 561894953 /nfs/dbraw/zinc/89/49/53/561894953.db2.gz XVWLKVKRXSNDPH-ZSMYXIERSA-N 1 0 633.722 3.669 1 30 KHEFRO C[C@]12CC[C@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028002294 561894979 /nfs/dbraw/zinc/89/49/79/561894979.db2.gz XVWLKVKRXSNDPH-FNWWGTGXSA-N 1 0 633.722 3.669 1 30 KHEFRO C[C@]12CC[C@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028002298 561894965 /nfs/dbraw/zinc/89/49/65/561894965.db2.gz XVWLKVKRXSNDPH-SYZKKAIMSA-N 1 0 633.722 3.669 1 30 KHEFRO [NH3+][C@@H](CS)C(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003553 561895006 /nfs/dbraw/zinc/89/50/06/561895006.db2.gz WQNXXZXCTCEEJF-RPLLCQBOSA-N 1 0 621.045 3.716 1 30 KHEFRO [NH3+][C@@H](CS)C(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003557 561895098 /nfs/dbraw/zinc/89/50/98/561895098.db2.gz WQNXXZXCTCEEJF-IGKIAQTJSA-N 1 0 621.045 3.716 1 30 KHEFRO C=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)nc2ccccc21 ZINC000028003772 561895237 /nfs/dbraw/zinc/89/52/37/561895237.db2.gz UZQBGPGDTHZZAU-WNJJXGMVSA-N 1 0 537.664 3.684 1 30 KHEFRO C[C@]12CC[C@@H](CCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc3ccccc3s1)CS2 ZINC000028016449 561897493 /nfs/dbraw/zinc/89/74/93/561897493.db2.gz IITFOGWPEMUWQD-RCQJTSAQSA-N 1 0 592.791 3.720 1 30 KHEFRO C[C@]12CC[C@@H](CCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc3ccccc3s1)CS2 ZINC000028016453 561897451 /nfs/dbraw/zinc/89/74/51/561897451.db2.gz IITFOGWPEMUWQD-RUXPDMHISA-N 1 0 592.791 3.720 1 30 KHEFRO C[C@]12CC[C@H](CCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc3ccccc3s1)CS2 ZINC000028016458 561897462 /nfs/dbraw/zinc/89/74/62/561897462.db2.gz IITFOGWPEMUWQD-ZTQYGURVSA-N 1 0 592.791 3.720 1 30 KHEFRO C[C@]12CC[C@H](CCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc3ccccc3s1)CS2 ZINC000028016463 561897464 /nfs/dbraw/zinc/89/74/64/561897464.db2.gz IITFOGWPEMUWQD-HFIHEBHQSA-N 1 0 592.791 3.720 1 30 KHEFRO O/N=C(\Cn1cnc2c1ncnc2-n1cccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028102757 561901953 /nfs/dbraw/zinc/90/19/53/561901953.db2.gz XWMXVUMVNQHOLW-IVQJCJPDSA-N 1 0 506.614 3.854 1 30 KHEFRO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C#N)c1 ZINC000028117838 561904054 /nfs/dbraw/zinc/90/40/54/561904054.db2.gz XKZYORMXFAIYCV-UHFFFAOYSA-N 1 0 550.623 3.853 1 30 KHEFRO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1C#N ZINC000028117845 561904087 /nfs/dbraw/zinc/90/40/87/561904087.db2.gz WGSXTQZQLZETNP-UHFFFAOYSA-N 1 0 550.623 3.853 1 30 KHEFRO CCN(CC1CC1)C(=O)[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)NC(N)=[NH2+] ZINC000028128640 561905204 /nfs/dbraw/zinc/90/52/04/561905204.db2.gz JKXBNSIIDORWAP-NRFANRHFSA-N 1 0 577.561 3.574 1 30 KHEFRO CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CC[NH+](C)CC2)cc1 ZINC000028222186 561907397 /nfs/dbraw/zinc/90/73/97/561907397.db2.gz JNFDCDGQVIEXPD-UHFFFAOYSA-N 1 0 550.475 3.605 1 30 KHEFRO Cc1nnc2n1-c1sc(C#CCn3c(=O)n(CC[NH+](C)C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 ZINC000028226880 561908181 /nfs/dbraw/zinc/90/81/81/561908181.db2.gz PPERRSXIJAPWBD-UHFFFAOYSA-N 1 0 584.105 3.732 1 30 KHEFRO CN(CC(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)Nc1ccccc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000028250887 561910980 /nfs/dbraw/zinc/91/09/80/561910980.db2.gz OMVUFZZIZMFUEH-DEOSSOPVSA-N 1 0 557.676 3.603 1 30 KHEFRO CN1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccccc4)n3)ccc2O)CC1 ZINC000028256230 561911487 /nfs/dbraw/zinc/91/14/87/561911487.db2.gz KFVYFJZJNYJEIV-UHFFFAOYSA-N 1 0 500.529 3.750 1 30 KHEFRO CCCCN1C(=O)N(Cc2cccc(C(=[NH2+])NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc(/C(C)=N\O)c1 ZINC000028360351 561916746 /nfs/dbraw/zinc/91/67/46/561916746.db2.gz XUCIQPFRRYBYJU-QNSAQEDESA-N 1 0 622.748 3.805 1 30 KHEFRO COc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc2cccc3ccccc32)cc1 ZINC000028523331 561930015 /nfs/dbraw/zinc/93/00/15/561930015.db2.gz XUHDGXDWGSYURV-AFAVSPFMSA-N 1 0 648.808 3.706 1 30 KHEFRO CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC[C@H](Cc1ccccc1)NC(C)=O)Cc1ccc(F)cc1 ZINC000028572423 561939970 /nfs/dbraw/zinc/93/99/70/561939970.db2.gz MPCVSBWCJADVSG-NSWFQPGNSA-N 1 0 723.894 3.677 1 30 KHEFRO CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(CNC(N)=[NH2+])cc1)C(=O)N[C@@H]1CCCC[C@H]1c1cccc(Cl)c1 ZINC000028572485 561940212 /nfs/dbraw/zinc/94/02/12/561940212.db2.gz YUBJEBHGGUAVPW-IWRQBJDLSA-N 1 0 569.150 3.605 1 30 KHEFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(CNC(N)=[NH2+])cc1)C(=O)N[C@@H]1CCCC[C@H]1c1cccc(Cl)c1 ZINC000028572628 561940262 /nfs/dbraw/zinc/94/02/62/561940262.db2.gz YUBJEBHGGUAVPW-XSGUUIGASA-N 1 0 569.150 3.605 1 30 KHEFRO C=CCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)[NH3+])CC2)c2ccccc21 ZINC000028706024 561949243 /nfs/dbraw/zinc/94/92/43/561949243.db2.gz MNOOKLHGPNNZON-XNMGPUDCSA-N 1 0 530.713 3.581 1 30 KHEFRO C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)[NH2+]CC=C ZINC000028816960 561964504 /nfs/dbraw/zinc/96/45/04/561964504.db2.gz ILJAICMRHMTKBM-ZQWQDMLBSA-N 1 0 718.899 3.925 1 30 KHEFRO CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NC(=O)C[NH3+] ZINC000028823608 561968335 /nfs/dbraw/zinc/96/83/35/561968335.db2.gz IHCSNCPUXYAQOH-UHFFFAOYSA-N 1 0 558.495 3.782 1 30 KHEFRO N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCCC[NH+]3CCOCC3)cc1NC(=O)N2 ZINC000028826105 561971166 /nfs/dbraw/zinc/97/11/66/561971166.db2.gz ALYHLAXKNSBSMS-DJWKRKHSSA-N 1 0 508.579 3.591 1 30 KHEFRO N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCCC[NH+]3CCOCC3)cc1NC(=O)N2 ZINC000028826239 561971278 /nfs/dbraw/zinc/97/12/78/561971278.db2.gz SOBKATSTJDMORB-UHFFFAOYSA-N 1 0 510.595 3.815 1 30 KHEFRO COc1cc2c(cc1C#CCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000028888091 561978021 /nfs/dbraw/zinc/97/80/21/561978021.db2.gz CTXMXHQMJNELML-UHFFFAOYSA-N 1 0 515.614 3.873 1 30 KHEFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028958958 561983684 /nfs/dbraw/zinc/98/36/84/561983684.db2.gz ILWOOGUHZKNTQQ-DNVCBOLYSA-N 1 0 515.433 3.939 1 30 KHEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccc1F)Cc1cc(F)c(F)cc1F ZINC000028967955 561985486 /nfs/dbraw/zinc/98/54/86/561985486.db2.gz VVYNDQBBGPUYHW-KUHUBIRLSA-N 1 0 515.433 3.939 1 30 KHEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccc1F)Cc1cc(F)c(F)cc1F ZINC000028967962 561985453 /nfs/dbraw/zinc/98/54/53/561985453.db2.gz VVYNDQBBGPUYHW-AUUYWEPGSA-N 1 0 515.433 3.939 1 30 KHEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028967968 561985519 /nfs/dbraw/zinc/98/55/19/561985519.db2.gz FZCRAZHUTJJBEB-BEFAXECRSA-N 1 0 515.433 3.939 1 30 KHEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028967989 561985458 /nfs/dbraw/zinc/98/54/58/561985458.db2.gz FZCRAZHUTJJBEB-DNVCBOLYSA-N 1 0 515.433 3.939 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC[NH2+]CC3)CC2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000029055640 561995023 /nfs/dbraw/zinc/99/50/23/561995023.db2.gz INFWNSWURGLZNM-SINKWZLYSA-N 1 0 751.011 3.839 1 30 KHEFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029130054 562002277 /nfs/dbraw/zinc/00/22/77/562002277.db2.gz XZHJCGLTNPMNLE-XTEPFMGCSA-N 1 0 510.594 3.858 1 30 KHEFRO CC[NH+](CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)c(I)c1 ZINC000029134707 562004214 /nfs/dbraw/zinc/00/42/14/562004214.db2.gz DFTCPNXLQSJFGQ-WIRXVTQYSA-N 1 0 713.702 3.768 1 30 KHEFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029203708 562004887 /nfs/dbraw/zinc/00/48/87/562004887.db2.gz LCRNHSVADVWRRI-ULBKPHCJSA-N 1 0 514.534 3.775 1 30 KHEFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3cccc(OCC(=O)NCCSCc4csc(NC(N)=[NH2+])n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000029212299 562005976 /nfs/dbraw/zinc/00/59/76/562005976.db2.gz PUMVZQPDPMFSFN-GDLZYMKVSA-N 1 0 685.836 3.746 1 30 KHEFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OCC(=O)NCCSCc4csc(NC(N)=[NH2+])n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000029212306 562005906 /nfs/dbraw/zinc/00/59/06/562005906.db2.gz PUMVZQPDPMFSFN-LJAQVGFWSA-N 1 0 685.836 3.746 1 30 KHEFRO CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)c2)C1=O ZINC000029214095 562006238 /nfs/dbraw/zinc/00/62/38/562006238.db2.gz IXKLVQSHOHLDCH-NDEPHWFRSA-N 1 0 655.810 3.602 1 30 KHEFRO CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(C(=O)NCCSCc3csc(NC(N)=[NH2+])n3)c2)C1=O ZINC000029216360 562006458 /nfs/dbraw/zinc/00/64/58/562006458.db2.gz KPVDSHPOPXBPGL-SANMLTNESA-N 1 0 641.783 3.673 1 30 KHEFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)C2=O)c1 ZINC000029217090 562006649 /nfs/dbraw/zinc/00/66/49/562006649.db2.gz TYYIQPKNUREZGD-NDEPHWFRSA-N 1 0 655.810 3.738 1 30 KHEFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)C2=O)c1 ZINC000029217096 562006640 /nfs/dbraw/zinc/00/66/40/562006640.db2.gz TYYIQPKNUREZGD-MUUNZHRXSA-N 1 0 655.810 3.738 1 30 KHEFRO CC1=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029390337 562017148 /nfs/dbraw/zinc/01/71/48/562017148.db2.gz ZJHCRGOBWWAXOV-JOCHJYFZSA-N 1 0 517.580 3.778 1 30 KHEFRO CC1=C(C(=O)NC[C@H](C)C[NH+]2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029392250 562017689 /nfs/dbraw/zinc/01/76/89/562017689.db2.gz VSLQTFZJPROMOL-GHTZIAJQSA-N 1 0 507.585 3.547 1 30 KHEFRO CC1=C(C(=O)NC[C@@H](C)C[NH+]2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029392254 562017661 /nfs/dbraw/zinc/01/76/61/562017661.db2.gz VSLQTFZJPROMOL-WIYYLYMNSA-N 1 0 507.585 3.547 1 30 KHEFRO CC1=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029392999 562017756 /nfs/dbraw/zinc/01/77/56/562017756.db2.gz KAXNWVHHUKHNDK-JOCHJYFZSA-N 1 0 535.570 3.917 1 30 KHEFRO CC1=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C ZINC000029393093 562017800 /nfs/dbraw/zinc/01/78/00/562017800.db2.gz GVKWLDRHBDGOOP-OAQYLSRUSA-N 1 0 507.585 3.643 1 30 KHEFRO C[N+](C)(C)CC(=O)OCOc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O ZINC000029412787 562022177 /nfs/dbraw/zinc/02/21/77/562022177.db2.gz VDDQAMHMAZWUFV-UHFFFAOYSA-N 1 0 500.881 3.810 1 30 KHEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NC#N ZINC000029414906 562022655 /nfs/dbraw/zinc/02/26/55/562022655.db2.gz QDGYDRMUJVIATQ-UHFFFAOYSA-N 1 0 591.782 3.655 1 30 KHEFRO N#CNC(=NCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc21)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000029416759 562022984 /nfs/dbraw/zinc/02/29/84/562022984.db2.gz IZDGKFRIKNVWQY-UHFFFAOYSA-N 1 0 634.742 3.691 1 30 KHEFRO C=CCOC(=O)C1(C(=O)OCC=C)Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000029564946 562034180 /nfs/dbraw/zinc/03/41/80/562034180.db2.gz UYCZLHNZHMVBDJ-UTKZUKDTSA-N 1 0 501.963 3.520 1 30 KHEFRO CC(=O)OCCN(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000029567823 562034761 /nfs/dbraw/zinc/03/47/61/562034761.db2.gz BYUNSGACZHXSHK-ADXZGYQBSA-N 1 0 611.651 3.724 1 30 KHEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C2 ZINC000034149068 562038392 /nfs/dbraw/zinc/03/83/92/562038392.db2.gz SKKCEUXMMAMHFH-QUYYXRBSSA-N 1 0 515.651 3.556 1 30 KHEFRO COC(=O)CN([C@H]1CCCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(=O)OC)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1 ZINC000034689257 562039774 /nfs/dbraw/zinc/03/97/74/562039774.db2.gz CYLIAFYLPLPQJQ-LJAQVGFWSA-N 1 0 701.197 3.927 1 30 KHEFRO COC(=O)CN([C@@H]1CCCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(=O)OC)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1 ZINC000034689258 562039752 /nfs/dbraw/zinc/03/97/52/562039752.db2.gz CYLIAFYLPLPQJQ-GDLZYMKVSA-N 1 0 701.197 3.927 1 30 KHEFRO O=C(CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2cc[nH+]cc2)CC1)ON1CCOCC1 ZINC000034689267 562039848 /nfs/dbraw/zinc/03/98/48/562039848.db2.gz JEWICXVFJNGFJA-UHFFFAOYSA-N 1 0 615.152 3.588 1 30 KHEFRO CONC(=O)N(Cc1ccsc1)C1CC[NH+]([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1 ZINC000034775315 562040396 /nfs/dbraw/zinc/04/03/96/562040396.db2.gz RMGICGFOXRNYOB-QGZVFWFLSA-N 1 0 519.071 3.723 1 30 KHEFRO CCCCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801589 562041253 /nfs/dbraw/zinc/04/12/53/562041253.db2.gz BOWQSHCMIGFCJK-LJAQVGFWSA-N 1 0 593.754 3.851 1 30 KHEFRO CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC)[C@H](O)CS ZINC000034801650 562041402 /nfs/dbraw/zinc/04/14/02/562041402.db2.gz UHMGUSIGEQSULM-QUAHOIDUSA-N 1 0 656.956 3.863 1 30 KHEFRO CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC)[C@@H](O)CS ZINC000034801652 562041347 /nfs/dbraw/zinc/04/13/47/562041347.db2.gz UHMGUSIGEQSULM-FKWFRFQNSA-N 1 0 656.956 3.863 1 30 KHEFRO CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC ZINC000034801717 562041517 /nfs/dbraw/zinc/04/15/17/562041517.db2.gz PAGLSWGGXPHWJN-ACESQOTJSA-N 1 0 501.778 3.842 1 30 KHEFRO CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC ZINC000034801718 562041512 /nfs/dbraw/zinc/04/15/12/562041512.db2.gz PAGLSWGGXPHWJN-LDVJMBRRSA-N 1 0 501.778 3.842 1 30 KHEFRO [NH2+]=C(NCCN1CC[NH2+]CC1)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802652 562042077 /nfs/dbraw/zinc/04/20/77/562042077.db2.gz DHRYTSOUXMTJDQ-UHFFFAOYSA-N 1 0 507.447 3.890 1 30 KHEFRO COc1cc2c(cc1OCCC[NH+]1CCC(CO)CC1)ncnc2Nc1cc(CC(=O)Nc2cccc(C#N)c2)[nH]n1 ZINC000034802989 562042352 /nfs/dbraw/zinc/04/23/52/562042352.db2.gz RKEDDEYMKFGVCU-UHFFFAOYSA-N 1 0 570.654 3.631 1 30 KHEFRO CC1=C(CCC(=O)NCCCC[NH2+]CCCNC(=O)CCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000036113892 562047346 /nfs/dbraw/zinc/04/73/46/562047346.db2.gz LLMOQBANSFDLEJ-UHFFFAOYSA-N 1 0 629.710 3.742 1 30 KHEFRO CC1=C(CCC(=O)NCCC[NH2+]CCCNC(=O)CCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000036113895 562047368 /nfs/dbraw/zinc/04/73/68/562047368.db2.gz LUCPZCQVXJBFQE-UHFFFAOYSA-N 1 0 583.685 3.940 1 30 KHEFRO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000036221229 562051438 /nfs/dbraw/zinc/05/14/38/562051438.db2.gz AKKJUDSRXGKWBT-COFNRKPKSA-N 1 0 541.604 3.740 1 30 KHEFRO C#CC(C)(C)[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000036351986 562059511 /nfs/dbraw/zinc/05/95/11/562059511.db2.gz ALAICNBWAOLDPL-UHFFFAOYSA-N 1 0 514.626 3.994 1 30 KHEFRO CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3C[NH2+]Cc3ccccc3)n2)cc1 ZINC000038145063 562064144 /nfs/dbraw/zinc/06/41/44/562064144.db2.gz DIRTVMFYFQMXKK-UHFFFAOYSA-N 1 0 531.663 3.887 1 30 KHEFRO CCC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(C(C)=NNC(=N)N)cc3)c(N)c2)c2cc(N)ccc21 ZINC000038174049 562070560 /nfs/dbraw/zinc/07/05/60/562070560.db2.gz YWPISAREQUHZKJ-UHFFFAOYSA-O 1 0 510.626 3.905 1 30 KHEFRO C[C@H](C(=O)C=CC(=O)NCCC[NH+](C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040862850 562080900 /nfs/dbraw/zinc/08/09/00/562080900.db2.gz NYISQBMJXBCDEP-FDMDGMSGSA-N 1 0 511.424 3.828 1 30 KHEFRO C[C@@H](C(=O)C=CC(=O)NCCC[NH+](C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040862852 562080949 /nfs/dbraw/zinc/08/09/49/562080949.db2.gz NYISQBMJXBCDEP-ROJDOSBLSA-N 1 0 511.424 3.828 1 30 KHEFRO CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCN1CC[NH+](C)CC1 ZINC000040952373 562086129 /nfs/dbraw/zinc/08/61/29/562086129.db2.gz LWIRXSJZDXSXHM-UHFFFAOYSA-N 1 0 527.673 3.951 1 30 KHEFRO CN(CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040980389 562087492 /nfs/dbraw/zinc/08/74/92/562087492.db2.gz SROYOOALXHIGHJ-QFIPXVFZSA-N 1 0 514.457 3.750 1 30 KHEFRO CN(CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040980391 562087425 /nfs/dbraw/zinc/08/74/25/562087425.db2.gz SROYOOALXHIGHJ-JOCHJYFZSA-N 1 0 514.457 3.750 1 30 KHEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(Cl)nn2)CC1 ZINC000042202375 562087448 /nfs/dbraw/zinc/08/74/48/562087448.db2.gz IWAFNBCPEKLKLO-UHFFFAOYSA-N 1 0 543.097 3.686 1 30 KHEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccnc(C#N)c2)CC1 ZINC000042202511 562087417 /nfs/dbraw/zinc/08/74/17/562087417.db2.gz NUFJHZIFGOWTIC-UHFFFAOYSA-N 1 0 532.674 3.509 1 30 KHEFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000042803288 717127858 /nfs/dbraw/zinc/12/78/58/717127858.db2.gz GUPWBMMEJNAFFT-FMNPBKIESA-O 1 0 598.680 3.732 1 30 KHEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1 ZINC000043024248 562645040 /nfs/dbraw/zinc/64/50/40/562645040.db2.gz MLQVWTFEORRPFZ-RQKIFUPDSA-N 1 0 630.714 3.593 1 30 KHEFRO COC(=O)c1ccc(CO/N=C2\c3ccccc3N(Cc3nc4ccccc4n3CC[NH+](C)C)C2=O)cc1 ZINC000043075243 562645636 /nfs/dbraw/zinc/64/56/36/562645636.db2.gz ZAEOZODWQIIDJJ-TVKQRKNISA-N 1 0 511.582 3.852 1 30 KHEFRO Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-n3cccc3)c2)c1 ZINC000044069508 562652100 /nfs/dbraw/zinc/65/21/00/562652100.db2.gz AUHLHKVTSHSOAF-UHFFFAOYSA-N 1 0 554.680 3.714 1 30 KHEFRO C[NH2+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@H]1c2cc3ccccc3cc2[C@H]2[C@@H]1C=C[C@]21C(=O)C=Cc2ccc(OC)cc21 ZINC000044304943 562653291 /nfs/dbraw/zinc/65/32/91/562653291.db2.gz JDIJVHOCLRRXFM-GAPXANRISA-N 1 0 539.628 3.778 1 30 KHEFRO C[NH2+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2cc3ccccc3cc2[C@@H]2[C@H]1C=C[C@@]21C(=O)C=Cc2ccc(OC)cc21 ZINC000044305282 562653392 /nfs/dbraw/zinc/65/33/92/562653392.db2.gz JDIJVHOCLRRXFM-VWRKRVATSA-N 1 0 539.628 3.778 1 30 KHEFRO CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000044307666 562654077 /nfs/dbraw/zinc/65/40/77/562654077.db2.gz YCELWYOPQGUTDN-PXJZQJOASA-N 1 0 568.678 3.526 1 30 KHEFRO CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000044307669 562654096 /nfs/dbraw/zinc/65/40/96/562654096.db2.gz YCELWYOPQGUTDN-YTMVLYRLSA-N 1 0 568.678 3.526 1 30 KHEFRO CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000044350660 562654302 /nfs/dbraw/zinc/65/43/02/562654302.db2.gz CVDCILQPWZQPLG-DGPALRBDSA-N 1 0 582.705 3.869 1 30 KHEFRO CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000044350664 562654317 /nfs/dbraw/zinc/65/43/17/562654317.db2.gz CVDCILQPWZQPLG-JDXGNMNLSA-N 1 0 582.705 3.869 1 30 KHEFRO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(C[C@@H]3CCCO3)CC2)O1)n1cc(C#CC[NH+]2CCC(c3ccccc3)CC2)nn1 ZINC000044351357 562654633 /nfs/dbraw/zinc/65/46/33/562654633.db2.gz VBPYMHAREYTOGZ-GJKWRRCWSA-N 1 0 602.824 3.967 1 30 KHEFRO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(C[C@H]3CCCO3)CC2)O1)n1cc(C#CC[NH+]2CCC(c3ccccc3)CC2)nn1 ZINC000044351360 562654622 /nfs/dbraw/zinc/65/46/22/562654622.db2.gz VBPYMHAREYTOGZ-QPMBETBDSA-N 1 0 602.824 3.967 1 30 KHEFRO N#Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCC4CC4)cc3)C2)cc1 ZINC000044351494 562654691 /nfs/dbraw/zinc/65/46/91/562654691.db2.gz BRQVGSTYYOHAJE-DGPALRBDSA-N 1 0 580.689 3.527 1 30 KHEFRO N#Cc1ccc(C[N@H+]2CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCC4CC4)cc3)C2)cc1 ZINC000044351496 562654687 /nfs/dbraw/zinc/65/46/87/562654687.db2.gz BRQVGSTYYOHAJE-JDXGNMNLSA-N 1 0 580.689 3.527 1 30 KHEFRO CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000044351556 562654716 /nfs/dbraw/zinc/65/47/16/562654716.db2.gz PLVJHUDIKYHLGU-PXJZQJOASA-N 1 0 568.678 3.527 1 30 KHEFRO CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000044351557 562654745 /nfs/dbraw/zinc/65/47/45/562654745.db2.gz PLVJHUDIKYHLGU-YTMVLYRLSA-N 1 0 568.678 3.527 1 30 KHEFRO CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358618 562655363 /nfs/dbraw/zinc/65/53/63/562655363.db2.gz WMFYTCWETSTMNN-XZSXWPNRSA-N 1 0 570.823 3.990 1 30 KHEFRO CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358625 562655360 /nfs/dbraw/zinc/65/53/60/562655360.db2.gz WMFYTCWETSTMNN-ZOCWNIPISA-N 1 0 570.823 3.990 1 30 KHEFRO Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)[C@@H]([NH3+])C(C)C)c1=O ZINC000044430766 562657638 /nfs/dbraw/zinc/65/76/38/562657638.db2.gz UOHBSIIFRMWMRT-QHCPKHFHSA-N 1 0 523.952 3.955 1 30 KHEFRO Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)[C@@H]2CCC[NH2+]2)c1=O ZINC000044431040 562657705 /nfs/dbraw/zinc/65/77/05/562657705.db2.gz BNRQXCXSPUAFHQ-QFIPXVFZSA-N 1 0 521.936 3.723 1 30 KHEFRO CCOC(=O)N1CC[NH+](CCCCCNc2cc(C)nc(NC(=N)Nc3ccc(Cl)cc3)n2)CC1 ZINC000045193776 562658751 /nfs/dbraw/zinc/65/87/51/562658751.db2.gz LTZPXXRGVGNGDO-UHFFFAOYSA-N 1 0 503.051 3.853 1 30 KHEFRO N#Cc1ccc(C[NH+]2CCC(N3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1 ZINC000045258344 562659935 /nfs/dbraw/zinc/65/99/35/562659935.db2.gz HUFURECDUXVMKN-UHFFFAOYSA-N 1 0 512.633 3.809 1 30 KHEFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000045301004 562660457 /nfs/dbraw/zinc/66/04/57/562660457.db2.gz CDKZODPLDWSATB-QVDUQQMDSA-N 1 0 517.025 3.657 1 30 KHEFRO N#Cc1cncc(-c2nc3c(cccc3N3CCN(c4cnccn4)CC3)n2CC[NH2+]Cc2ccccc2)c1 ZINC000045315506 562660815 /nfs/dbraw/zinc/66/08/15/562660815.db2.gz KNSQUQXTXDQOQG-UHFFFAOYSA-N 1 0 515.625 3.876 1 30 KHEFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000049021671 562663366 /nfs/dbraw/zinc/66/33/66/562663366.db2.gz OIRXCLYWWFWKSY-LHIMOPHOSA-N 1 0 529.685 3.948 1 30 KHEFRO Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2C[C@H]3CC[C@@H](C2)O3)CC1 ZINC000049087567 562664303 /nfs/dbraw/zinc/66/43/03/562664303.db2.gz DQBWVSRNMDACJQ-VRXGLIANSA-N 1 0 514.582 3.501 1 30 KHEFRO CO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000049614347 562666575 /nfs/dbraw/zinc/66/65/75/562666575.db2.gz NOHSCRMBTHXJAZ-TZUQGGKVSA-N 1 0 644.741 3.766 1 30 KHEFRO C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 ZINC000049639560 562667789 /nfs/dbraw/zinc/66/77/89/562667789.db2.gz CALKIYRQFCXOGT-TZUQGGKVSA-N 1 0 644.741 3.788 1 30 KHEFRO COC(=O)C1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049695318 562670432 /nfs/dbraw/zinc/67/04/32/562670432.db2.gz WMAMQEQQNAMERO-SANMLTNESA-N 1 0 645.609 3.820 1 30 KHEFRO COC(=O)C1CC[NH+](C[C@@H](O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049695319 562670428 /nfs/dbraw/zinc/67/04/28/562670428.db2.gz WMAMQEQQNAMERO-AREMUKBSSA-N 1 0 645.609 3.820 1 30 KHEFRO Cc1ccccc1C#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000049709336 562671278 /nfs/dbraw/zinc/67/12/78/562671278.db2.gz DTLXONDGDBQMQS-UHFFFAOYSA-N 1 0 553.128 3.952 1 30 KHEFRO C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCC[NH3+])[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O ZINC000049756449 562675041 /nfs/dbraw/zinc/67/50/41/562675041.db2.gz RWJHORPQJYOUAT-IUJFZDFGSA-N 1 0 693.831 3.647 1 30 KHEFRO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@@H]2C1 ZINC000049757263 562675777 /nfs/dbraw/zinc/67/57/77/562675777.db2.gz YDPUJHRXDCRWKB-PSWAGMNNSA-N 1 0 547.650 3.790 1 30 KHEFRO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049777593 562680279 /nfs/dbraw/zinc/68/02/79/562680279.db2.gz HSACFAQZVJYYBD-IMKBVMFZSA-N 1 0 719.928 3.689 1 30 KHEFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000049778203 562681017 /nfs/dbraw/zinc/68/10/17/562681017.db2.gz JMAZWXVWUNQOOV-IHUVGRGJSA-N 1 0 662.835 3.854 1 30 KHEFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCNC(N)=[NH2+] ZINC000049778269 562681129 /nfs/dbraw/zinc/68/11/29/562681129.db2.gz OJPUSZQXDWHXOL-JTOATLMJSA-N 1 0 678.834 3.560 1 30 KHEFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000049778369 562681248 /nfs/dbraw/zinc/68/12/48/562681248.db2.gz OJPUSZQXDWHXOL-BIOLIVNTSA-N 1 0 678.834 3.560 1 30 KHEFRO CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC[NH3+] ZINC000049780217 562681473 /nfs/dbraw/zinc/68/14/73/562681473.db2.gz WTIBAYIIEUDIQB-ZDCRTTOTSA-N 1 0 676.859 3.630 1 30 KHEFRO Cc1ncnc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(C#N)c3)C[C@@H]2C1 ZINC000049784902 562683818 /nfs/dbraw/zinc/68/38/18/562683818.db2.gz JCILOYXTODENFR-GVAUOCQISA-N 1 0 536.627 3.652 1 30 KHEFRO CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1 ZINC000049802879 562685968 /nfs/dbraw/zinc/68/59/68/562685968.db2.gz LAQORKPJHRSUQQ-KWXIBIRDSA-N 1 0 539.717 3.647 1 30 KHEFRO CCC[C@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1 ZINC000049802880 562685970 /nfs/dbraw/zinc/68/59/70/562685970.db2.gz LAQORKPJHRSUQQ-GMQQYTKMSA-N 1 0 539.717 3.647 1 30 KHEFRO COc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1 ZINC000049802946 562686010 /nfs/dbraw/zinc/68/60/10/562686010.db2.gz OGLWALPQKJIAEE-UHFFFAOYSA-O 1 0 509.586 3.846 1 30 KHEFRO COc1ccc(C(=O)Nc2nc(-c3ccccc3O)cc(-c3cccc(C(=O)NCC[NH3+])c3)c2C#N)cc1 ZINC000049803113 562686024 /nfs/dbraw/zinc/68/60/24/562686024.db2.gz QYYSXFMVHCIZSK-UHFFFAOYSA-N 1 0 507.550 3.942 1 30 KHEFRO Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1 ZINC000049803302 562686076 /nfs/dbraw/zinc/68/60/76/562686076.db2.gz AFEKRYDQLZOWDG-UHFFFAOYSA-O 1 0 529.642 3.695 1 30 KHEFRO COc1ccccc1C(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(C(=O)NCC[NH3+])c2)c1C#N ZINC000049803883 562686265 /nfs/dbraw/zinc/68/62/65/562686265.db2.gz LMGWTSAHXHKVHU-UHFFFAOYSA-N 1 0 507.550 3.942 1 30 KHEFRO COc1cc2c(cc1OCC[NH+]1CCCC1)ncnc2N1CCN(C(=S)Nc2ccc(C#N)cc2)CC1 ZINC000049807226 562686356 /nfs/dbraw/zinc/68/63/56/562686356.db2.gz AQJAPASXXFSRQU-UHFFFAOYSA-N 1 0 517.659 3.724 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(C)C(=O)CCn2cnc3c2ncnc3N2CC[C@H]([NH3+])C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823190 562687078 /nfs/dbraw/zinc/68/70/78/562687078.db2.gz QHYXCDUNLNJIRB-BFDQOJHTSA-N 1 0 709.958 3.852 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(C)C(=O)CCn2cnc3c2ncnc3N2CC[C@@H]([NH3+])C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823191 562687083 /nfs/dbraw/zinc/68/70/83/562687083.db2.gz QHYXCDUNLNJIRB-FGLZQKEWSA-N 1 0 709.958 3.852 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC[NH2+]CC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833038 562687455 /nfs/dbraw/zinc/68/74/55/562687455.db2.gz GCUJWTHWCOICNH-IFWJKJDDSA-N 1 0 751.011 3.839 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC[NH2+]CC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833039 562687447 /nfs/dbraw/zinc/68/74/47/562687447.db2.gz GCUJWTHWCOICNH-MSCUPNRLSA-N 1 0 751.011 3.839 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH3+])C3)C(C)(C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833103 562687527 /nfs/dbraw/zinc/68/75/27/562687527.db2.gz LIFXBQQQIJIQMD-SBKRJRGCSA-N 1 0 732.971 3.583 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH3+])C3)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833117 562687524 /nfs/dbraw/zinc/68/75/24/562687524.db2.gz XUEHXXUQYQEDSE-GQRWIAFRSA-N 1 0 732.971 3.582 1 30 KHEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5S(=O)(=O)c5cccc(F)c5)c4)c3s2)C1)N1CCOCC1 ZINC000049833178 562687582 /nfs/dbraw/zinc/68/75/82/562687582.db2.gz DNGKMKTZKCGWMO-FYYLOGMGSA-N 1 0 647.714 3.712 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCC[NH3+])C(=O)N[C@@H](C[C@@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049833353 562687727 /nfs/dbraw/zinc/68/77/27/562687727.db2.gz DIPZDNNVJKTBJF-ZRQJIACJSA-N 1 0 658.781 3.690 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H](CCC[NH3+])C(=O)N[C@@H](C[C@@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049833354 562687728 /nfs/dbraw/zinc/68/77/28/562687728.db2.gz DIPZDNNVJKTBJF-QPXZBGRISA-N 1 0 658.781 3.690 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCC[NH3+])C(=O)N[C@@H](C[C@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049833355 562687722 /nfs/dbraw/zinc/68/77/22/562687722.db2.gz DIPZDNNVJKTBJF-FNRGXUHFSA-N 1 0 658.781 3.690 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H](CCC[NH3+])C(=O)N[C@@H](C[C@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049833356 562687721 /nfs/dbraw/zinc/68/77/21/562687721.db2.gz DIPZDNNVJKTBJF-UGOFQILFSA-N 1 0 658.781 3.690 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH3+])C3)[C@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841580 562688521 /nfs/dbraw/zinc/68/85/21/562688521.db2.gz JPNSCJSDNCXKOU-CCIMPPKCSA-N 1 0 732.971 3.583 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH3+])C3)[C@@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841581 562688522 /nfs/dbraw/zinc/68/85/22/562688522.db2.gz JPNSCJSDNCXKOU-NIFOTCBZSA-N 1 0 732.971 3.583 1 30 KHEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@@H]2C)c1 ZINC000049853426 562688876 /nfs/dbraw/zinc/68/88/76/562688876.db2.gz OCFFIGQYGKBNEY-ZDERHKTGSA-N 1 0 577.722 3.523 1 30 KHEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@H]2C)c1 ZINC000049853427 562688887 /nfs/dbraw/zinc/68/88/87/562688887.db2.gz OCFFIGQYGKBNEY-TVNVSJRUSA-N 1 0 577.722 3.523 1 30 KHEFRO C=C[C@H](C)[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000049877644 562690242 /nfs/dbraw/zinc/69/02/42/562690242.db2.gz GLBRRFKWMMIVRQ-RNHNHXFSSA-N 1 0 533.500 3.574 1 30 KHEFRO C=C[C@@H](C)[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000049877647 562690230 /nfs/dbraw/zinc/69/02/30/562690230.db2.gz GLBRRFKWMMIVRQ-BYPCIHSKSA-N 1 0 533.500 3.574 1 30 KHEFRO C=C[C@H](C)[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000049877650 562690240 /nfs/dbraw/zinc/69/02/40/562690240.db2.gz GLBRRFKWMMIVRQ-YPAAYVHUSA-N 1 0 533.500 3.574 1 30 KHEFRO C=C[C@@H](C)[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000049877652 562690248 /nfs/dbraw/zinc/69/02/48/562690248.db2.gz GLBRRFKWMMIVRQ-XZLZDHACSA-N 1 0 533.500 3.574 1 30 KHEFRO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049888623 562691319 /nfs/dbraw/zinc/69/13/19/562691319.db2.gz ZDNHKHFWOOWCOI-WYSZMIFESA-N 1 0 692.891 3.726 1 30 KHEFRO Cc1ccc(C[C@@H](C=O)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)c2ccccc2)cc1 ZINC000049889066 562691751 /nfs/dbraw/zinc/69/17/51/562691751.db2.gz YNFRWKYSEGSBKP-ZDCRTTOTSA-N 1 0 657.812 3.730 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@@H](C)N(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH3+])C3)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889490 562692125 /nfs/dbraw/zinc/69/21/25/562692125.db2.gz YYVZSZGUEDKVPY-IOJBAWFTSA-N 1 0 732.971 3.582 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH3+])C3)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889492 562692135 /nfs/dbraw/zinc/69/21/35/562692135.db2.gz YYVZSZGUEDKVPY-GQRWIAFRSA-N 1 0 732.971 3.582 1 30 KHEFRO C=CCO[C@]1(C)C[C@@H](C)C2=NCCN3C(=O)O[C@@](C)([C@H]3[C@H]2C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000049892865 562692237 /nfs/dbraw/zinc/69/22/37/562692237.db2.gz GAOYISSYUROUIU-UGWDLRSTSA-N 1 0 663.853 3.632 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCC[NH3+])C(=O)N[C@H](C[C@@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049898609 562692683 /nfs/dbraw/zinc/69/26/83/562692683.db2.gz DIPZDNNVJKTBJF-YYJPDYOQSA-N 1 0 658.781 3.690 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H](CCC[NH3+])C(=O)N[C@H](C[C@@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049898610 562692685 /nfs/dbraw/zinc/69/26/85/562692685.db2.gz DIPZDNNVJKTBJF-HRTFBNMVSA-N 1 0 658.781 3.690 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCC[NH3+])C(=O)N[C@H](C[C@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049898611 562692693 /nfs/dbraw/zinc/69/26/93/562692693.db2.gz DIPZDNNVJKTBJF-XGVSWUEGSA-N 1 0 658.781 3.690 1 30 KHEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H](CCC[NH3+])C(=O)N[C@H](C[C@H]3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O ZINC000049898612 562692679 /nfs/dbraw/zinc/69/26/79/562692679.db2.gz DIPZDNNVJKTBJF-YIXRQPQZSA-N 1 0 658.781 3.690 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CCC([NH3+])CC3)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898687 562692757 /nfs/dbraw/zinc/69/27/57/562692757.db2.gz VQOCYVZKAUJFNI-BPTDYXBESA-N 1 0 732.971 3.583 1 30 KHEFRO CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cc(C#N)ccc2OC)cc(N2CCCC2=O)c1 ZINC000049917824 562693963 /nfs/dbraw/zinc/69/39/63/562693963.db2.gz NFIRRAPGUKKIIJ-URLMMPGGSA-N 1 0 555.679 3.617 1 30 KHEFRO N=C(N)Nc1nc(-c2cccc(NC(=O)CCCCCCCON3C(N)=[NH+]C(N)=NC34CCCCC4)c2)cs1 ZINC000049917875 562694094 /nfs/dbraw/zinc/69/40/94/562694094.db2.gz FRGYNKVIXDZEHS-UHFFFAOYSA-N 1 0 554.725 3.531 1 30 KHEFRO CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2-c1cccc(NC(=O)Nc2ccc(C#N)cc2)c1 ZINC000049917994 562694233 /nfs/dbraw/zinc/69/42/33/562694233.db2.gz RSBZAIAWEIWCTA-UHFFFAOYSA-N 1 0 538.572 3.994 1 30 KHEFRO CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2-c1cccc(NC(=O)Nc2cccc(C#N)c2)c1 ZINC000049918087 562694433 /nfs/dbraw/zinc/69/44/33/562694433.db2.gz IPHCRFXKJHFENP-UHFFFAOYSA-N 1 0 538.572 3.994 1 30 KHEFRO C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCC[NH3+])[C@@]1(O)[C@H]2O[C@H](O)[C@@]1(C)O ZINC000049933360 562694887 /nfs/dbraw/zinc/69/48/87/562694887.db2.gz BFWOCUKQFBXZPI-NYZGAGRKSA-N 1 0 709.874 3.829 1 30 KHEFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCNC(N)=[NH2+] ZINC000049938421 562695292 /nfs/dbraw/zinc/69/52/92/562695292.db2.gz OJPUSZQXDWHXOL-RQJNEPOFSA-N 1 0 678.834 3.560 1 30 KHEFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3cccc(C#N)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000053045283 562696133 /nfs/dbraw/zinc/69/61/33/562696133.db2.gz BGSVFCXPJNDYMF-ULBKPHCJSA-N 1 0 514.534 3.775 1 30 KHEFRO C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053295611 562697344 /nfs/dbraw/zinc/69/73/44/562697344.db2.gz YTYMQDWICNCGED-DODOAAEWSA-N 1 0 607.817 3.648 1 30 KHEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 ZINC000053298761 562697513 /nfs/dbraw/zinc/69/75/13/562697513.db2.gz ZSRMOINLZARXLA-UHFFFAOYSA-N 1 0 562.596 3.819 1 30 KHEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1 ZINC000053299143 562697584 /nfs/dbraw/zinc/69/75/84/562697584.db2.gz BQFAZOJXNWYNKF-UHFFFAOYSA-N 1 0 548.569 3.978 1 30 KHEFRO C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 ZINC000058594237 562700674 /nfs/dbraw/zinc/70/06/74/562700674.db2.gz HVUSENQTTSYTSM-WJIXKWODSA-N 1 0 631.799 3.785 1 30 KHEFRO C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 ZINC000058602946 562700885 /nfs/dbraw/zinc/70/08/85/562700885.db2.gz OUJNBZOVRLESMB-JPBRBXQBSA-N 1 0 631.799 3.785 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC[NH2+]CC3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000058603892 562700970 /nfs/dbraw/zinc/70/09/70/562700970.db2.gz INFWNSWURGLZNM-IKOGOXBZSA-N 1 0 751.011 3.839 1 30 KHEFRO C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 ZINC000058638886 562701240 /nfs/dbraw/zinc/70/12/40/562701240.db2.gz KHMCHMYWEFEWGH-JPBRBXQBSA-N 1 0 631.799 3.785 1 30 KHEFRO C=CCN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000058655430 562701330 /nfs/dbraw/zinc/70/13/30/562701330.db2.gz IUOKEVGFIRCTJQ-QGRQJHSQSA-N 1 0 651.874 3.635 1 30 KHEFRO C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O ZINC000059222682 562701922 /nfs/dbraw/zinc/70/19/22/562701922.db2.gz RBXLZSWSJTUVKC-GDLZYMKVSA-N 1 0 551.667 3.673 1 30 KHEFRO C=C[C@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O ZINC000059222683 562701907 /nfs/dbraw/zinc/70/19/07/562701907.db2.gz RBXLZSWSJTUVKC-LJAQVGFWSA-N 1 0 551.667 3.673 1 30 KHEFRO CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCCNC(N)=[NH2+] ZINC000064436837 562705204 /nfs/dbraw/zinc/70/52/04/562705204.db2.gz GFAXBWFVJNZOKA-KMGUSPSJSA-N 1 0 601.169 3.582 1 30 KHEFRO COc1cc(/C=N/n2c(=S)n(CN3CC[NH+](C)CC3)nc2-c2nc(C(C)C)cs2)cc(OC)c1OC ZINC000064447986 562705453 /nfs/dbraw/zinc/70/54/53/562705453.db2.gz FNZHPKDAASGNAX-DHRITJCHSA-N 1 0 531.708 3.774 1 30 KHEFRO CS(=O)(=O)N1CCC([C@@H](CC[N@H+]2C[C@H]3CN(C(=O)S(=O)(=O)c4ccc(C#N)cc4Cl)C[C@H]3C2)c2ccccc2)CC1 ZINC000064526597 562706638 /nfs/dbraw/zinc/70/66/38/562706638.db2.gz KNHCVYDKPHQRAR-NXCFDTQHSA-N 1 0 619.209 3.814 1 30 KHEFRO CS(=O)(=O)N1CCC([C@H](CC[N@H+]2C[C@H]3CN(C(=O)S(=O)(=O)c4ccc(C#N)cc4Cl)C[C@H]3C2)c2ccccc2)CC1 ZINC000064526599 562706635 /nfs/dbraw/zinc/70/66/35/562706635.db2.gz KNHCVYDKPHQRAR-UODIDJSMSA-N 1 0 619.209 3.814 1 30 KHEFRO CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc[nH+]c(NN)c1[C@H]2c1ccc(Cl)cc1 ZINC000064574025 562708758 /nfs/dbraw/zinc/70/87/58/562708758.db2.gz BVERIGOBCUVSEB-FQEVSTJZSA-N 1 0 525.034 3.990 1 30 KHEFRO CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc[nH+]c(NN)c1[C@@H]2c1ccc(Cl)cc1 ZINC000064574026 562708737 /nfs/dbraw/zinc/70/87/37/562708737.db2.gz BVERIGOBCUVSEB-HXUWFJFHSA-N 1 0 525.034 3.990 1 30 KHEFRO CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@@H](CCC[C@H](N)C(=O)OCC)C(=O)OCC ZINC000066123655 562712548 /nfs/dbraw/zinc/71/25/48/562712548.db2.gz BEIWHMOICMAHRI-ZRBLBEILSA-N 1 0 545.787 3.993 1 30 KHEFRO CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@H](CCC[C@H](N)C(=O)OCC)C(=O)OCC ZINC000066123656 562712570 /nfs/dbraw/zinc/71/25/70/562712570.db2.gz BEIWHMOICMAHRI-YTFSRNRJSA-N 1 0 545.787 3.993 1 30 KHEFRO CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)OCC)C(=O)OCC ZINC000066123658 562712535 /nfs/dbraw/zinc/71/25/35/562712535.db2.gz BEIWHMOICMAHRI-ZLNRFVROSA-N 1 0 545.787 3.993 1 30 KHEFRO CCCCCCCCCCCSC(=O)[C@H]([NH3+])CCC(=O)N[C@H](CCC[C@@H](N)C(=O)OCC)C(=O)OCC ZINC000066123660 562712567 /nfs/dbraw/zinc/71/25/67/562712567.db2.gz BEIWHMOICMAHRI-DNVJHFABSA-N 1 0 545.787 3.993 1 30 KHEFRO COc1cc(C#N)ccc1Nc1nc(Nc2cc3c(cc2OC)CC[N@H+](CC(=O)N(C)C)CC3)ncc1Cl ZINC000066251857 562714571 /nfs/dbraw/zinc/71/45/71/562714571.db2.gz CPVCXTGQEFSNOQ-UHFFFAOYSA-N 1 0 536.036 3.995 1 30 KHEFRO CCc1nccc(-c2ccc(C(=O)N3CC[NH+](C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000068247145 562716175 /nfs/dbraw/zinc/71/61/75/562716175.db2.gz KZSBTQPLINZDLL-UHFFFAOYSA-N 1 0 513.617 3.764 1 30 KHEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=O)nc1 ZINC000071294367 562716859 /nfs/dbraw/zinc/71/68/59/562716859.db2.gz WFTHXNNAGZEORJ-UHFFFAOYSA-N 1 0 535.570 3.907 1 30 KHEFRO CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2C)n1C ZINC000071294484 562716918 /nfs/dbraw/zinc/71/69/18/562716918.db2.gz NLILIZRMANYJEU-UHFFFAOYSA-N 1 0 552.601 3.506 1 30 KHEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@@H](C)CNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071296532 562717526 /nfs/dbraw/zinc/71/75/26/562717526.db2.gz ZAQPOANHTFMLPP-GIVZKRSOSA-N 1 0 517.468 3.970 1 30 KHEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@H](C)CNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071296533 562717556 /nfs/dbraw/zinc/71/75/56/562717556.db2.gz ZAQPOANHTFMLPP-RJNJXNQDSA-N 1 0 517.468 3.970 1 30 KHEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](CCCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071315904 562717759 /nfs/dbraw/zinc/71/77/59/562717759.db2.gz WOHAHAIFRBHKOX-COOPMVRXSA-N 1 0 517.468 3.972 1 30 KHEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](CCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071317018 562718107 /nfs/dbraw/zinc/71/81/07/562718107.db2.gz GYVIIPAUWAZPST-VYIQYICTSA-N 1 0 503.441 3.582 1 30 KHEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)c7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000072113985 562722534 /nfs/dbraw/zinc/72/25/34/562722534.db2.gz RPLYZOLMYKTBRR-RXUCFKEDSA-O 1 0 633.745 3.595 1 30 KHEFRO CC(=O)c1cccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)[O-])N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)c1 ZINC000072115330 562722994 /nfs/dbraw/zinc/72/29/94/562722994.db2.gz GAVIPEKXXPSGQY-STPVZMFASA-P 1 0 690.797 3.553 1 30 KHEFRO CC(=O)c1ccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)[O-])N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)cc1 ZINC000072121202 562724161 /nfs/dbraw/zinc/72/41/61/562724161.db2.gz JFHCCQHKUGGOGD-STPVZMFASA-P 1 0 690.797 3.553 1 30 KHEFRO CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]23C)C[C@@]23O[C@@H]2[C@H]2OC[C@](C)([C@H]2NC(=O)c2ccccc2)[C@H]13 ZINC000072126770 562725361 /nfs/dbraw/zinc/72/53/61/562725361.db2.gz OMPGPMBHVLLRMF-FGCNPPJOSA-N 1 0 592.777 3.973 1 30 KHEFRO CC(=O)N[C@@H](CCCC[NH+]=C(N1CCCC1)N1CCCC1)C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O ZINC000072133985 562727055 /nfs/dbraw/zinc/72/70/55/562727055.db2.gz FGHRAHIMBZSFOO-NSOVKSMOSA-N 1 0 676.844 3.963 1 30 KHEFRO C[NH+]1CCN(Cn2nc(CN3C(=O)CSc4ccccc43)n(/N=C/c3ccc(Cl)cc3)c2=S)CC1 ZINC000072179662 562732368 /nfs/dbraw/zinc/73/23/68/562732368.db2.gz CSIXOZIPWITRMR-VULFUBBASA-N 1 0 528.107 3.793 1 30 KHEFRO C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3ncc(NC4CC[NH+](C)CC4)nc3c2)c1=O ZINC000072317627 562733219 /nfs/dbraw/zinc/73/32/19/562733219.db2.gz DRGZFFGXPHTULZ-HXUWFJFHSA-N 1 0 556.617 3.967 1 30 KHEFRO C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)N1CCCCC1 ZINC000073141895 562733768 /nfs/dbraw/zinc/73/37/68/562733768.db2.gz FNLYMMFDVOHLPL-UCZZCIKGSA-O 1 0 519.091 3.684 1 30 KHEFRO CCC[NH+](CCC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)cc1 ZINC000073161180 562734098 /nfs/dbraw/zinc/73/40/98/562734098.db2.gz UFZKXERZVAEQBT-DTXPUJKBSA-N 1 0 615.860 3.944 1 30 KHEFRO CCCCCCCCCCCCCCCC(=O)OCCSC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)OC ZINC000073196567 562735180 /nfs/dbraw/zinc/73/51/80/562735180.db2.gz XMGGLTFFCBNDCS-VXKWHMMOSA-N 1 0 504.734 3.722 1 30 KHEFRO CCCCCCCCCCCCCCCCOC(=O)CSC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)OC ZINC000073196569 562735182 /nfs/dbraw/zinc/73/51/82/562735182.db2.gz ARHPFTMJQUADHN-VXKWHMMOSA-N 1 0 504.734 3.722 1 30 KHEFRO CS(=O)(=O)Oc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)C[NH+]5CCC4CC5)cc3)cc2)c1 ZINC000073219646 562736219 /nfs/dbraw/zinc/73/62/19/562736219.db2.gz IFVVAVDCKGJFSK-PMERELPUSA-N 1 0 546.645 3.556 1 30 KHEFRO CS(=O)(=O)c1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)C[NH+]5CCC4CC5)cc3)cc2)c1 ZINC000073223631 562736541 /nfs/dbraw/zinc/73/65/41/562736541.db2.gz IPGBSWJQXVYQBT-PMERELPUSA-N 1 0 530.646 3.621 1 30 KHEFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3cccc(C#N)c3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000073280041 562737417 /nfs/dbraw/zinc/73/74/17/562737417.db2.gz BGSVFCXPJNDYMF-YBJJANMISA-N 1 0 514.534 3.775 1 30 KHEFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3ccc(C#N)cc3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000073329508 562738098 /nfs/dbraw/zinc/73/80/98/562738098.db2.gz LCRNHSVADVWRRI-YBJJANMISA-N 1 0 514.534 3.775 1 30 KHEFRO CCCCCCCCCCCCCCCCCCO[P@@](=O)(CC[NH+]1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000082139861 562739264 /nfs/dbraw/zinc/73/92/64/562739264.db2.gz MFZSEKOMABUZFV-LNIONTNCSA-N 1 0 689.828 3.681 1 30 KHEFRO CCCCCCCCCCCCCCCCCCO[P@](=O)(CC[NH+]1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000082139866 562739256 /nfs/dbraw/zinc/73/92/56/562739256.db2.gz MFZSEKOMABUZFV-YFBXPISLSA-N 1 0 689.828 3.681 1 30 KHEFRO Cc1ccncc1CN(c1ccc(OCC(N)=O)cc1)C1CC[NH+]([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1 ZINC000082155321 562740543 /nfs/dbraw/zinc/74/05/43/562740543.db2.gz QAPQEEFWZKTNFJ-XMMPIXPASA-N 1 0 583.737 3.817 1 30 KHEFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082181527 562741804 /nfs/dbraw/zinc/74/18/04/562741804.db2.gz MCEMICLHEZIZHG-UHFFFAOYSA-N 1 0 707.701 3.942 1 30 KHEFRO CC(C)(O)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000084653269 562746827 /nfs/dbraw/zinc/74/68/27/562746827.db2.gz IWBWMEKXFWHGKV-YWMUFLPLSA-N 1 0 602.569 3.614 1 30 KHEFRO CC(C)(CO)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000084653633 562746970 /nfs/dbraw/zinc/74/69/70/562746970.db2.gz RUMOYGYSWPCFLL-WVBUVRCRSA-N 1 0 616.596 3.656 1 30 KHEFRO C#CC[N@@H+](CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653955 562747097 /nfs/dbraw/zinc/74/70/97/562747097.db2.gz CJIHYNGNTXEDMH-HSZRJFAPSA-N 1 0 505.363 3.611 1 30 KHEFRO C#CC[N@@H+](CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653956 562747127 /nfs/dbraw/zinc/74/71/27/562747127.db2.gz CJIHYNGNTXEDMH-QHCPKHFHSA-N 1 0 505.363 3.611 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3ccc(F)cc3)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084671836 562748668 /nfs/dbraw/zinc/74/86/68/562748668.db2.gz XXNPDSNELBAHPP-RLPNJSHFSA-N 1 0 518.589 3.670 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3ccccc3)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687404 562748883 /nfs/dbraw/zinc/74/88/83/562748883.db2.gz NVDPSULOSGTMLR-RLPNJSHFSA-N 1 0 500.599 3.531 1 30 KHEFRO COc1ccc(Cn2cc(COc3c(OC)ccc4c3[C@@]35CC[N@H+](C)[C@@H](C4)[C@H]3C=C(OC)C(=O)C5)nn2)cc1 ZINC000084688040 562749099 /nfs/dbraw/zinc/74/90/99/562749099.db2.gz XGJHWBCJYMWVPK-FSGGQHMVSA-N 1 0 530.625 3.540 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3ccccc3C)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690165 562749469 /nfs/dbraw/zinc/74/94/69/562749469.db2.gz VAMYTGLGCJZMQL-FSGGQHMVSA-N 1 0 514.626 3.840 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3cccc(C)c3)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690453 562749612 /nfs/dbraw/zinc/74/96/12/562749612.db2.gz WBTYZENMWITHSG-FSGGQHMVSA-N 1 0 514.626 3.840 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3ccc(C)cc3)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690454 562749587 /nfs/dbraw/zinc/74/95/87/562749587.db2.gz ISFVCUDACAIDGF-FSGGQHMVSA-N 1 0 514.626 3.840 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3ccccc3F)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704087 562749807 /nfs/dbraw/zinc/74/98/07/562749807.db2.gz LZURAEBTPIULBD-XZFDQLJLSA-N 1 0 518.589 3.670 1 30 KHEFRO COc1ccc2c(c1OCc1cn(Cc3cccc(F)c3)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704090 562749801 /nfs/dbraw/zinc/74/98/01/562749801.db2.gz YNYOISDLBZRFHR-RLPNJSHFSA-N 1 0 518.589 3.670 1 30 KHEFRO C=C(COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](C(C)(C)O)C2)C(=O)OC ZINC000084708851 562750273 /nfs/dbraw/zinc/75/02/73/562750273.db2.gz OVZOHYBBMVIHLB-LJLNTSMHSA-N 1 0 523.670 3.790 1 30 KHEFRO C[C@@H]1[NH2+][C@H](CC[C@H]2CCC[C@H]3CC#Cc4c(cccc4C[C@@H]4C[C@@](C)(C[C@H](N)N4)[NH2+]C[C@](O)(CC(=O)[O-])CC3)C2)CC[C@H]1O ZINC000085487891 565123364 /nfs/dbraw/zinc/12/33/64/565123364.db2.gz MBQUDSOKTNSZGX-MHWQXLMMSA-N 1 0 608.868 3.596 1 30 biogenic,in-vitro KHEFRO C=C1[C@@H](OC(=O)C[C@@H]([NH3+])c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085493098 560075008 /nfs/dbraw/zinc/07/50/08/560075008.db2.gz YKERLVLZEAFDEN-DRNOWJSXSA-N 1 0 583.722 3.922 1 30 biogenic,in-vitro KHEFRO C/C=C1/C[C@@H](c2cc(NC[C@H](C)O)cc([C@@H](O)C[NH2+]C)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000085571684 565145913 /nfs/dbraw/zinc/14/59/13/565145913.db2.gz ZAGDOJOMFLQLQM-LPLWRCPBSA-N 1 0 688.818 3.932 1 30 biogenic,in-vitro KHEFRO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2CCc1cc[nH+]c(N)c1 ZINC000085594057 560064851 /nfs/dbraw/zinc/06/48/51/560064851.db2.gz IVGIVAGZDDUVAX-JXUVZLQTSA-N 1 0 506.555 3.905 1 30 biogenic,in-vitro KHEFRO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@H]31)O[C@@H]2CCc1cc[nH+]c(N)c1 ZINC000085594060 560064812 /nfs/dbraw/zinc/06/48/12/560064812.db2.gz IVGIVAGZDDUVAX-RRPSQEERSA-N 1 0 506.555 3.905 1 30 biogenic,in-vitro KHEFRO CC(C)(O)[C@@H]1Cc2c(cc3oc4c(c(=O)c3c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)C=C[C@@]4(O)CCNC(N)=[NH2+])O1 ZINC000085594395 291804062 /nfs/dbraw/zinc/80/40/62/291804062.db2.gz YVQGKZYBNPHPBQ-XYFGAOQBSA-N 1 0 590.677 3.543 1 30 biogenic,in-vitro KHEFRO CC(C)(O)[C@@H]1Cc2c(cc3oc4c(c(=O)c3c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)CC[C@]4(O)CCNC(N)=[NH2+])O1 ZINC000085594396 560064378 /nfs/dbraw/zinc/06/43/78/560064378.db2.gz JGJBLWZNBSTMEB-BSKCKQQNSA-N 1 0 592.693 3.767 1 30 biogenic,in-vitro KHEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])CC[C@H](COC)C2)CO ZINC000085625038 560069478 /nfs/dbraw/zinc/06/94/78/560069478.db2.gz MWQJRVCJAAOPAA-XVCKNUHJSA-N 1 0 539.717 3.917 1 30 biogenic,in-vitro KHEFRO CCCC(=CC(=O)CCc1cc(C[C@H](CCCNC(N)=[NH2+])COC)c(O)c(OC2CCCC2)c1)CO ZINC000085625105 560069484 /nfs/dbraw/zinc/06/94/84/560069484.db2.gz AKUZBDZCGFBYRZ-DYEBDLIZSA-N 1 0 503.684 3.793 1 30 biogenic,in-vitro KHEFRO COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CC2 ZINC000085626470 291813502 /nfs/dbraw/zinc/81/35/02/291813502.db2.gz UVXFARPJRBYSEW-SMRGUMRJSA-N 1 0 633.786 3.986 1 30 biogenic,in-vitro KHEFRO COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@@H]1CC[NH+]=C(NCC(C)C)N1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626524 565160062 /nfs/dbraw/zinc/16/00/62/565160062.db2.gz PJEZHCQMPMMJLV-AEAGWUPHSA-N 1 0 603.760 3.804 1 30 biogenic,in-vitro KHEFRO COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@H](CNC(N)=[NH2+])Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626594 565160094 /nfs/dbraw/zinc/16/00/94/565160094.db2.gz AKZFQTZNXTXFQM-YIKNKFAXSA-N 1 0 611.739 3.583 1 30 biogenic,in-vitro KHEFRO COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1OC[NH2+]C1CCCCC1)CC[C@@H](O)CC(=O)CC2 ZINC000085626643 560069133 /nfs/dbraw/zinc/06/91/33/560069133.db2.gz APCKXWXAJHHMHS-RUZDIDTESA-N 1 0 537.653 3.781 1 30 biogenic,in-vitro KHEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCNC(N)=[NH2+])CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627479 560068803 /nfs/dbraw/zinc/06/88/03/560068803.db2.gz ZVVPYXGRMHOJFZ-SCTDOJESSA-N 1 0 574.763 3.921 1 30 biogenic,in-vitro KHEFRO CC[C@@]1(CNC(=[NH2+])NC)C#CC[C@@H](Cc2ccc(O)c(OC3CCCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628218 291809316 /nfs/dbraw/zinc/80/93/16/291809316.db2.gz SYYJEFKKTQCFCD-LXULYPBRSA-N 1 0 513.679 3.882 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](C[C@H](CCO)[C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631184 560068075 /nfs/dbraw/zinc/06/80/75/560068075.db2.gz CRIZPXVBROCBAL-OEBPIKLISA-N 1 0 595.777 3.659 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)[C@@H](CCO)C#C[C@@]1(CC[C@H](CC[C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631194 560068098 /nfs/dbraw/zinc/06/80/98/560068098.db2.gz UKUHFIUUVOAYLV-XILUBIEVSA-N 1 0 537.697 3.660 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)CC#C[C@]1(CC[C@@H]([C@H]3CC[C@H]4[C@H](C[NH2+][C@@H]5CC(=O)CC[C@@H]54)C3)C[C@H]1O)C(=O)CC2 ZINC000085631200 560068085 /nfs/dbraw/zinc/06/80/85/560068085.db2.gz CZAGKECOJADDDD-YZYQEOGNSA-N 1 0 519.682 3.983 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](C[NH2+][C@@H]4CC(=O)CC[C@@H]43)C1)C(=O)CC2 ZINC000085631215 291815704 /nfs/dbraw/zinc/81/57/04/291815704.db2.gz RYXREUUORGXOCI-XAOZSNOLSA-N 1 0 551.724 3.906 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](C[NH2+][C@@H]4CC(=O)CC[C@@H]43)C1)C(=O)CC2 ZINC000085631217 291815714 /nfs/dbraw/zinc/81/57/14/291815714.db2.gz TVAAHWCMPVUJCK-YSEYQWHCSA-N 1 0 537.697 3.516 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCC[C@H](CCCO)[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631227 560068092 /nfs/dbraw/zinc/06/80/92/560068092.db2.gz ZHXRKIOMRQJQIB-JHXNUPBYSA-N 1 0 583.766 3.659 1 30 biogenic,in-vitro KHEFRO COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631254 560068088 /nfs/dbraw/zinc/06/80/88/560068088.db2.gz DMSPSNZHJGJLLG-DRDFKCKDSA-N 1 0 525.686 3.660 1 30 biogenic,in-vitro KHEFRO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](O)CC[C@H]([NH2+]C[C@H](C)O)C1 ZINC000085631877 291809730 /nfs/dbraw/zinc/80/97/30/291809730.db2.gz DXJGRLCPOFZMIR-SBPVBAJLSA-N 1 0 661.864 3.853 1 30 biogenic,in-vitro KHEFRO [NH3+][C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095539296 562754977 /nfs/dbraw/zinc/75/49/77/562754977.db2.gz MKZSWGWAMNXCJS-AFFULRRLSA-N 1 0 738.579 3.886 1 30 KHEFRO [NH3+][C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095539297 562754969 /nfs/dbraw/zinc/75/49/69/562754969.db2.gz MKZSWGWAMNXCJS-DIZFVTOESA-N 1 0 738.579 3.886 1 30 KHEFRO C=C1C[C@](COc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(N)=[NH2+])n(C)c5)n(C)c4)n(C)c3)n(C)n2)(c2ccc(Cl)cc2)OC1=O ZINC000095540318 562755649 /nfs/dbraw/zinc/75/56/49/562755649.db2.gz NNTZCCTZFGJHOM-LHEWISCISA-N 1 0 798.261 3.679 1 30 KHEFRO C=C1C[C@@](COc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(N)=[NH2+])n(C)c5)n(C)c4)n(C)c3)n(C)n2)(c2ccc(Cl)cc2)OC1=O ZINC000095540319 562755633 /nfs/dbraw/zinc/75/56/33/562755633.db2.gz NNTZCCTZFGJHOM-KXQOOQHDSA-N 1 0 798.261 3.679 1 30 KHEFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(NC(N)=[NH2+])n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095541715 562756280 /nfs/dbraw/zinc/75/62/80/562756280.db2.gz YHFQPSCSFUPBHC-MGBGTMOVSA-N 1 0 770.942 3.643 1 30 KHEFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(NC(N)=[NH2+])n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095541716 562756306 /nfs/dbraw/zinc/75/63/06/562756306.db2.gz YHFQPSCSFUPBHC-XIFFEERXSA-N 1 0 770.942 3.643 1 30 KHEFRO C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)c1cccc2ccccc21 ZINC000095550230 562760034 /nfs/dbraw/zinc/76/00/34/562760034.db2.gz SLZHOAGZSUACQP-HPSGNIKNSA-N 1 0 672.786 3.514 1 30 KHEFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH2+]Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@H](O)[C@H](C)O1 ZINC000095550996 562760298 /nfs/dbraw/zinc/76/02/98/562760298.db2.gz WGLAPUDCSHXKJZ-BLQQQYGCSA-N 1 0 803.862 3.645 1 30 KHEFRO CCCCCCCCCCNC(=O)CCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095551009 562760312 /nfs/dbraw/zinc/76/03/12/562760312.db2.gz KUMKLHAIUPBFGY-KLHCBHOXSA-N 1 0 782.884 3.589 1 30 KHEFRO C#CC[NH+]1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c2ncnc3N)CC1 ZINC000095554916 562761460 /nfs/dbraw/zinc/76/14/60/562761460.db2.gz MYCBKJICVQNKMP-UHFFFAOYSA-N 1 0 515.437 3.786 1 30 KHEFRO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@@H]3O5 ZINC000095556742 562761871 /nfs/dbraw/zinc/76/18/71/562761871.db2.gz GVNPFGAZPGVTKN-HJUABUFYSA-N 1 0 500.517 3.550 1 30 KHEFRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095556795 562761865 /nfs/dbraw/zinc/76/18/65/562761865.db2.gz NJNBUFWJWCUVGH-RUZDIDTESA-N 1 0 751.840 3.731 1 30 KHEFRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095556796 562761826 /nfs/dbraw/zinc/76/18/26/562761826.db2.gz NJNBUFWJWCUVGH-VWLOTQADSA-N 1 0 751.840 3.731 1 30 KHEFRO COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](C[N@H+](C)Cc2ccccc2)O3)cc1OC ZINC000095566978 562765431 /nfs/dbraw/zinc/76/54/31/562765431.db2.gz PHTFYJQBSHMQAT-BURCIIJTSA-N 1 0 543.664 3.851 1 30 KHEFRO C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095567664 562765992 /nfs/dbraw/zinc/76/59/92/562765992.db2.gz AXBJPSYRCLUHNL-UMDYSXRGSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@H](C)O)ccc2S1(=O)=O ZINC000095570359 562768116 /nfs/dbraw/zinc/76/81/16/562768116.db2.gz AXBJPSYRCLUHNL-TXHDDHBJSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095571393 562769010 /nfs/dbraw/zinc/76/90/10/562769010.db2.gz AXBJPSYRCLUHNL-OSYMNAPVSA-N 1 0 562.732 3.987 1 30 KHEFRO C#Cc1ccc(C[C@H](NC(=O)COC)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1 ZINC000095571727 562769188 /nfs/dbraw/zinc/76/91/88/562769188.db2.gz FUDKQBKYDLVSHY-GMQQYTKMSA-N 1 0 519.686 3.722 1 30 KHEFRO C#Cc1ccc(F)c(C[C@H](NC(=O)COC)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 ZINC000095575692 562770378 /nfs/dbraw/zinc/77/03/78/562770378.db2.gz GSNQLUPJBZVXTJ-GMQQYTKMSA-N 1 0 537.676 3.861 1 30 KHEFRO C#Cc1cc(F)cc(C[C@H](NC(=O)COC)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 ZINC000095577568 562771016 /nfs/dbraw/zinc/77/10/16/562771016.db2.gz QSNMNIQIQWYQGN-GMQQYTKMSA-N 1 0 537.676 3.861 1 30 KHEFRO C#Cc1cc(C[C@H](NC(=O)COC)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F ZINC000095578199 562771167 /nfs/dbraw/zinc/77/11/67/562771167.db2.gz XMDOGYLRIDFOSQ-GMQQYTKMSA-N 1 0 537.676 3.861 1 30 KHEFRO C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F ZINC000095578789 562771391 /nfs/dbraw/zinc/77/13/91/562771391.db2.gz DGWCRGXULLAKNL-KKUQBAQOSA-N 1 0 537.676 3.861 1 30 KHEFRO C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 ZINC000095579323 562771532 /nfs/dbraw/zinc/77/15/32/562771532.db2.gz NVMABPBDYKXNKD-GMQQYTKMSA-N 1 0 519.686 3.722 1 30 KHEFRO CC[NH2+]CC(=O)Nc1c(C)cc(CNC(N)=NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl ZINC000095580324 562771800 /nfs/dbraw/zinc/77/18/00/562771800.db2.gz CFOOPZRWMSOYBL-UHFFFAOYSA-N 1 0 529.066 3.882 1 30 KHEFRO Cn1nc(NC(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000095582037 562772435 /nfs/dbraw/zinc/77/24/35/562772435.db2.gz OZLFFPLKFGJQDT-UHFFFAOYSA-N 1 0 536.562 3.878 1 30 KHEFRO COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccc(C(=O)NCCC[NH+](C)C)cc3nc2N2CCCCCC2)c1 ZINC000095582426 562772537 /nfs/dbraw/zinc/77/25/37/562772537.db2.gz UCDIIIWKKFTQAK-RUZDIDTESA-N 1 0 557.699 3.624 1 30 KHEFRO COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccc(C(=O)NCCC[NH+](C)C)cc3nc2N2CCCCCC2)c1 ZINC000095582427 562772545 /nfs/dbraw/zinc/77/25/45/562772545.db2.gz UCDIIIWKKFTQAK-VWLOTQADSA-N 1 0 557.699 3.624 1 30 KHEFRO N#Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC([NH+]3CCCCC3)CC2)cc2oc(=O)[nH]c21 ZINC000095588650 562774719 /nfs/dbraw/zinc/77/47/19/562774719.db2.gz CYSYJTDVKKBUGF-GDLZYMKVSA-N 1 0 654.772 3.602 1 30 KHEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncnn2c1 ZINC000095594839 562776556 /nfs/dbraw/zinc/77/65/56/562776556.db2.gz VVUAISPVTHIENZ-UHFFFAOYSA-N 1 0 533.558 3.851 1 30 KHEFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@H](C)O)ccc2S1(=O)=O ZINC000095598941 562777656 /nfs/dbraw/zinc/77/76/56/562777656.db2.gz AXBJPSYRCLUHNL-PBANKSGMSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599310 562777961 /nfs/dbraw/zinc/77/79/61/562777961.db2.gz AXBJPSYRCLUHNL-XDAUYTPDSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095600260 562778749 /nfs/dbraw/zinc/77/87/49/562778749.db2.gz ZBCMBIAINYMLJZ-BCQCSXDESA-N 1 0 511.688 3.524 1 30 KHEFRO C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095600268 562778725 /nfs/dbraw/zinc/77/87/25/562778725.db2.gz AXBJPSYRCLUHNL-CNFUJFEGSA-N 1 0 562.732 3.987 1 30 KHEFRO COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](C[N@H+](C)CC2CCCC2)O3)cc1 ZINC000095600354 562778837 /nfs/dbraw/zinc/77/88/37/562778837.db2.gz AZUAACLSGPQINZ-VPYPWEPUSA-N 1 0 505.659 3.832 1 30 KHEFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095601719 562779735 /nfs/dbraw/zinc/77/97/35/562779735.db2.gz ZBCMBIAINYMLJZ-VHSZZVNMSA-N 1 0 511.688 3.524 1 30 KHEFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#C[C@H](C)O)cc2C1=O ZINC000095602328 562779977 /nfs/dbraw/zinc/77/99/77/562779977.db2.gz KSFWKEJSKQZBOG-PUMORYBASA-N 1 0 527.665 3.833 1 30 KHEFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095602331 562780003 /nfs/dbraw/zinc/78/00/03/562780003.db2.gz ZBCMBIAINYMLJZ-LOYIFYEOSA-N 1 0 511.688 3.524 1 30 KHEFRO C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095603097 562780344 /nfs/dbraw/zinc/78/03/44/562780344.db2.gz AXBJPSYRCLUHNL-BHUVWSLTSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@H](O)C#Cc1ccc2c(c1)O[C@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095603699 562780630 /nfs/dbraw/zinc/78/06/30/562780630.db2.gz AXBJPSYRCLUHNL-AOHZZOSCSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@H](C)O)ccc2S1(=O)=O ZINC000095604299 562780924 /nfs/dbraw/zinc/78/09/24/562780924.db2.gz AXBJPSYRCLUHNL-CYOUBLJMSA-N 1 0 562.732 3.987 1 30 KHEFRO CC#CCn1c(=O)c2c(ccn2Cc2ccc3cc(Br)ccc3n2)nc1N1CCC[C@@H]([NH3+])C1 ZINC000095604740 562781156 /nfs/dbraw/zinc/78/11/56/562781156.db2.gz INDPOUQLSXSXMZ-LJQANCHMSA-N 1 0 505.420 3.508 1 30 KHEFRO C[C@H](O)C#Cc1ccc2c(c1)O[C@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095605112 562781385 /nfs/dbraw/zinc/78/13/85/562781385.db2.gz AXBJPSYRCLUHNL-QNBZCSHPSA-N 1 0 562.732 3.987 1 30 KHEFRO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccnc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606652 562782302 /nfs/dbraw/zinc/78/23/02/562782302.db2.gz NQRQIWQPKLDGCG-PBHMPTJCSA-N 1 0 738.923 3.893 1 30 KHEFRO CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606680 562782289 /nfs/dbraw/zinc/78/22/89/562782289.db2.gz OYSXXUOWRTXTJQ-NOYPCPCSSA-N 1 0 844.020 3.842 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095606851 562782469 /nfs/dbraw/zinc/78/24/69/562782469.db2.gz LDTMULCYEUYHNF-GNXPOMPLSA-N 1 0 777.956 3.806 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095606852 562782451 /nfs/dbraw/zinc/78/24/51/562782451.db2.gz LDTMULCYEUYHNF-IAIQYZIISA-N 1 0 777.956 3.806 1 30 KHEFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)C2=O)c1 ZINC000095608799 562783725 /nfs/dbraw/zinc/78/37/25/562783725.db2.gz UEJRCQPXIWAFRB-JGCGQSQUSA-N 1 0 740.916 3.634 1 30 KHEFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)C2=O)c1 ZINC000095608800 562783728 /nfs/dbraw/zinc/78/37/28/562783728.db2.gz UEJRCQPXIWAFRB-YTTGMZPUSA-N 1 0 740.916 3.634 1 30 KHEFRO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612626 562785697 /nfs/dbraw/zinc/78/56/97/562785697.db2.gz XZAALRNRYPELIE-NRZVZKSDSA-N 1 0 826.030 3.750 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2ccc3nccnc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095612960 562785940 /nfs/dbraw/zinc/78/59/40/562785940.db2.gz ZKGBZTXOIWIUIM-CHKVJCBLSA-N 1 0 780.960 3.863 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2ccc3nccnc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095612961 562785934 /nfs/dbraw/zinc/78/59/34/562785934.db2.gz ZKGBZTXOIWIUIM-SDSRHDIMSA-N 1 0 780.960 3.863 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095614304 562786527 /nfs/dbraw/zinc/78/65/27/562786527.db2.gz LDTMULCYEUYHNF-UUHLLYNOSA-N 1 0 777.956 3.806 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095614305 562786538 /nfs/dbraw/zinc/78/65/38/562786538.db2.gz LDTMULCYEUYHNF-FSBWFATPSA-N 1 0 777.956 3.806 1 30 KHEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C(=Cc2ccccc2)c2ccccc2)n[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095614328 562786585 /nfs/dbraw/zinc/78/65/85/562786585.db2.gz FYBMJYGUSUOFHS-CMFSLASXSA-N 1 0 789.942 3.663 1 30 KHEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095615367 562787250 /nfs/dbraw/zinc/78/72/50/562787250.db2.gz JNPWHSCVBFOGTM-OUTYMMBLSA-N 1 0 712.881 3.527 1 30 KHEFRO C[N+](C)(C)CCCOc1c(Br)cc(CC(=N[O-])C(=O)NCCc2[nH]c(N)[nH+]c2-c2cc(O)c3[nH]cc(O)c(O)c-3c2=O)cc1Br ZINC000095615898 562787636 /nfs/dbraw/zinc/78/76/36/562787636.db2.gz VRQBECPDCZNQAN-UHFFFAOYSA-O 1 0 752.441 3.761 1 30 KHEFRO CC(C)CC#Cc1ccc2c(c1)O[C@@H](C[N@H+](C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095663951 562788092 /nfs/dbraw/zinc/78/80/92/562788092.db2.gz GHKTWESWTHQGHU-XJGOYTCSSA-N 1 0 542.698 3.714 1 30 KHEFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701823 562788599 /nfs/dbraw/zinc/78/85/99/562788599.db2.gz FCFVTRPHYRUVKL-LXWOLXCRSA-N 1 0 525.715 3.914 1 30 KHEFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701826 562788604 /nfs/dbraw/zinc/78/86/04/562788604.db2.gz FCFVTRPHYRUVKL-UXWDXCIHSA-N 1 0 525.715 3.914 1 30 KHEFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701828 562788609 /nfs/dbraw/zinc/78/86/09/562788609.db2.gz FCFVTRPHYRUVKL-IWHLBADBSA-N 1 0 525.715 3.914 1 30 KHEFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701829 562788623 /nfs/dbraw/zinc/78/86/23/562788623.db2.gz FCFVTRPHYRUVKL-SXDGJLEOSA-N 1 0 525.715 3.914 1 30 KHEFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095730286 562788706 /nfs/dbraw/zinc/78/87/06/562788706.db2.gz JOUFKROXUSGCKL-NOMHHCBYSA-N 1 0 520.655 3.521 1 30 KHEFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095730718 562788719 /nfs/dbraw/zinc/78/87/19/562788719.db2.gz JOUFKROXUSGCKL-GNMOFYLKSA-N 1 0 520.655 3.521 1 30 KHEFRO C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734392 562788756 /nfs/dbraw/zinc/78/87/56/562788756.db2.gz AXBJPSYRCLUHNL-DTTPJGKXSA-N 1 0 562.732 3.987 1 30 KHEFRO C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](C[N@H+](C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734566 562788740 /nfs/dbraw/zinc/78/87/40/562788740.db2.gz AXBJPSYRCLUHNL-NBTLCYJSSA-N 1 0 562.732 3.987 1 30 KHEFRO O=S(=O)(Cc1ccccc1)N1CCCC[N@@H+]2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874206 562790176 /nfs/dbraw/zinc/79/01/76/562790176.db2.gz POMWDDPXYDEPMP-OIFRRMEBSA-N 1 0 500.664 3.841 1 30 KHEFRO C=C1[C@H]2C[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)[C@H](O)[C@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000095910319 517319961 /nfs/dbraw/zinc/31/99/61/517319961.db2.gz NPRVQNPPCYLJJE-KMXSKCLISA-N 1 0 725.832 3.817 1 30 biogenic,in-vitro KHEFRO CC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176157 562792129 /nfs/dbraw/zinc/79/21/29/562792129.db2.gz XYYJHGDUPLHHPM-UHFFFAOYSA-N 1 0 556.617 3.796 1 30 KHEFRO CC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176161 562792125 /nfs/dbraw/zinc/79/21/25/562792125.db2.gz YJHJOFKZMBMCBY-FQEVSTJZSA-N 1 0 571.632 3.752 1 30 KHEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176162 562792123 /nfs/dbraw/zinc/79/21/23/562792123.db2.gz DNLZVSVKDXRJBB-QFIPXVFZSA-N 1 0 600.670 3.983 1 30 KHEFRO CC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176178 562792111 /nfs/dbraw/zinc/79/21/11/562792111.db2.gz AZRQEGMXPIMEQZ-UHFFFAOYSA-N 1 0 556.617 3.796 1 30 KHEFRO CC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5cccc(F)c5)c4=O)cc3c2)CC1 ZINC000096176182 562792131 /nfs/dbraw/zinc/79/21/31/562792131.db2.gz HXCWSWPMAGMRSS-WJOKGBTCSA-N 1 0 567.665 3.795 1 30 KHEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176183 562792135 /nfs/dbraw/zinc/79/21/35/562792135.db2.gz ZRNAAFXVJQSBAZ-YTTGMZPUSA-N 1 0 615.681 3.561 1 30 KHEFRO C[NH+](C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176199 562792183 /nfs/dbraw/zinc/79/21/83/562792183.db2.gz ABVJWBJBEAWHAL-UHFFFAOYSA-N 1 0 530.575 3.835 1 30 KHEFRO C[NH+](C)CC(C)(C)COc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176208 562792192 /nfs/dbraw/zinc/79/21/92/562792192.db2.gz LZJXZALUICYIQL-UHFFFAOYSA-N 1 0 559.617 3.866 1 30 KHEFRO C[N@@H+]1CC[C@H](Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176213 562792185 /nfs/dbraw/zinc/79/21/85/562792185.db2.gz YUSFKKAHKZVIRL-QFIPXVFZSA-N 1 0 528.559 3.587 1 30 KHEFRO C[NH+]1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176218 562792188 /nfs/dbraw/zinc/79/21/88/562792188.db2.gz MYHVBYXQAQVZCY-UHFFFAOYSA-N 1 0 542.586 3.978 1 30 KHEFRO O=C(NCC#Cc1ccc2nccc(OC3CC[NH2+]CC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176220 562792158 /nfs/dbraw/zinc/79/21/58/562792158.db2.gz NDYXQAXOJSJGLJ-UHFFFAOYSA-N 1 0 528.559 3.635 1 30 KHEFRO C[NH+](C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc21 ZINC000096176233 562792237 /nfs/dbraw/zinc/79/22/37/562792237.db2.gz RILJDMOFMFVMBR-UHFFFAOYSA-N 1 0 548.565 3.974 1 30 KHEFRO C[NH+](C)CCCCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176234 562792239 /nfs/dbraw/zinc/79/22/39/562792239.db2.gz MJGISMZUWWPYND-UHFFFAOYSA-N 1 0 545.590 3.620 1 30 KHEFRO C[C@H]([NH3+])CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176238 562792225 /nfs/dbraw/zinc/79/22/25/562792225.db2.gz YNGDHAONLNTCDJ-IBGZPJMESA-N 1 0 516.548 3.621 1 30 KHEFRO C[N@@H+]1CC[C@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc32)C1 ZINC000096176240 562792256 /nfs/dbraw/zinc/79/22/56/562792256.db2.gz HDJRUXNOZPZNHS-NRFANRHFSA-N 1 0 560.576 3.974 1 30 KHEFRO C[N@@H+]1CC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc32)C1 ZINC000096176243 562792274 /nfs/dbraw/zinc/79/22/74/562792274.db2.gz HDJRUXNOZPZNHS-OAQYLSRUSA-N 1 0 560.576 3.974 1 30 KHEFRO C[N@@H+]1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5cc(F)c(F)c(F)c5)c4=O)cc32)C1 ZINC000096176252 562792231 /nfs/dbraw/zinc/79/22/31/562792231.db2.gz MYBXLQXHKCSWGR-KPURRNSFSA-N 1 0 604.629 3.898 1 30 KHEFRO O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCC[NH2+]C3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176254 562792276 /nfs/dbraw/zinc/79/22/76/562792276.db2.gz SVQADSMQOQMXGM-HSZRJFAPSA-N 1 0 542.586 3.883 1 30 KHEFRO C[N@@H+]1CCC[C@H]1CCNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176296 562792338 /nfs/dbraw/zinc/79/23/38/562792338.db2.gz MITCADPVEAZLNA-QHCPKHFHSA-N 1 0 556.617 3.796 1 30 KHEFRO CC[N@@H+]1CC[C@H](CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176304 562792351 /nfs/dbraw/zinc/79/23/51/562792351.db2.gz FALBXCRXVSLJCG-XMMPIXPASA-N 1 0 570.644 3.678 1 30 KHEFRO C=CC[C@@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O ZINC000096271649 562793853 /nfs/dbraw/zinc/79/38/53/562793853.db2.gz DWBXNQKRJAOIHK-OAQYLSRUSA-N 1 0 547.704 3.971 1 30 KHEFRO C=CC[C@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O ZINC000096271650 562793899 /nfs/dbraw/zinc/79/38/99/562793899.db2.gz DWBXNQKRJAOIHK-NRFANRHFSA-N 1 0 547.704 3.971 1 30 KHEFRO C[NH2+][C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2 ZINC000096285020 562795357 /nfs/dbraw/zinc/79/53/57/562795357.db2.gz CWXNEODDUDWHDU-WKRVVKTRSA-N 1 0 588.668 3.941 1 30 KHEFRO C#CC[N@@H+](CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC ZINC000096314031 562796497 /nfs/dbraw/zinc/79/64/97/562796497.db2.gz MQKDXIHEYWTCLH-UHFFFAOYSA-N 1 0 564.643 3.855 1 30 KHEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2cccnc2)CC1 ZINC000100057621 562806485 /nfs/dbraw/zinc/80/64/85/562806485.db2.gz VVVVOEUKMSUAAI-UHFFFAOYSA-N 1 0 507.664 3.638 1 30 KHEFRO CCn1c(=O)c(=C2C=CC=CN2C)sc1=C1SC(N=c2sc3cc(Cl)ccc3n2C)=[N+](C(C)C)C1=O ZINC000100064140 562806523 /nfs/dbraw/zinc/80/65/23/562806523.db2.gz ITVJEFZYYOZTQV-QLNITERQSA-N 1 0 559.162 3.526 1 30 KHEFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2NC1=CC(=O)C(OC(CF)CF)=CC1=O ZINC000101033600 581095727 /nfs/dbraw/zinc/09/57/27/581095727.db2.gz WQENJLCOJOUOKS-FSGOGVSDSA-N 1 0 502.518 3.664 1 30 KHEFRO CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000101105786 562809228 /nfs/dbraw/zinc/80/92/28/562809228.db2.gz SULRERSGIWVFEH-JXMROGBWSA-N 1 0 557.607 3.642 1 30 KHEFRO CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccs4)=CC3=O)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000101108153 562809266 /nfs/dbraw/zinc/80/92/66/562809266.db2.gz NZFPJFMKRLAGLA-VMPITWQZSA-N 1 0 533.610 3.695 1 30 KHEFRO CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(C)c4)=CC3=O)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000101108763 562809255 /nfs/dbraw/zinc/80/92/55/562809255.db2.gz FWQHTPQAWDKGBW-JXMROGBWSA-N 1 0 541.608 3.942 1 30 KHEFRO CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)c(F)c4)=CC3=O)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000101124802 562809306 /nfs/dbraw/zinc/80/93/06/562809306.db2.gz CCIOQSAJAUYKQV-AATRIKPKSA-N 1 0 563.561 3.911 1 30 KHEFRO CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000101124816 562809311 /nfs/dbraw/zinc/80/93/11/562809311.db2.gz XRLIPUSFUDXFGS-RMKNXTFCSA-N 1 0 545.571 3.772 1 30 KHEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)ncnc2NC1=CC(=O)C(OCc2ccco2)=CC1=O ZINC000101130660 562809344 /nfs/dbraw/zinc/80/93/44/562809344.db2.gz AGSBBYWOIJYGFT-UHFFFAOYSA-N 1 0 504.543 3.644 1 30 KHEFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2NC1=CC(=O)C(OCCN(C)c2ccccc2)=CC1=O ZINC000101132982 562809401 /nfs/dbraw/zinc/80/94/01/562809401.db2.gz MUKKZDFFRCURFS-UHFFFAOYSA-N 1 0 557.651 3.844 1 30 KHEFRO O=C1C=C(NCCC[NH2+]Cc2nc3ccccc3s2)C(=O)C=C1NCCC[NH2+]Cc1nc2ccccc2s1 ZINC000101412766 562810593 /nfs/dbraw/zinc/81/05/93/562810593.db2.gz BSPUDLZJTPHIOC-UHFFFAOYSA-N 1 0 546.722 3.664 1 30 KHEFRO CCn1c(=O)c(=C2C=CC=CN2C)sc1=C1SC(N=c2scc(-c3ccc(Cl)cc3)n2C)=[N+](CC)C1=O ZINC000101417204 562810628 /nfs/dbraw/zinc/81/06/28/562810628.db2.gz XKAINXPAHNZCQP-CRQQJOEMSA-N 1 0 571.173 3.651 1 30 KHEFRO COC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103084916 562814241 /nfs/dbraw/zinc/81/42/41/562814241.db2.gz CRKIBXYRAYWPQG-DGQNHYTBSA-N 1 0 567.038 3.936 1 30 KHEFRO COC(=O)[C@H]1C(c2ccc(C)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103085965 562814250 /nfs/dbraw/zinc/81/42/50/562814250.db2.gz HTGKZUMORAUKPR-UMHCOSGDSA-N 1 0 546.620 3.591 1 30 KHEFRO COC(=O)[C@H]1C(c2cccc(C)c2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103086048 562814254 /nfs/dbraw/zinc/81/42/54/562814254.db2.gz LYHLEMXWMDRPFY-UMHCOSGDSA-N 1 0 546.620 3.591 1 30 KHEFRO COC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103086183 562814238 /nfs/dbraw/zinc/81/42/38/562814238.db2.gz KCIMGPVUEVKBKQ-DGQNHYTBSA-N 1 0 567.038 3.936 1 30 KHEFRO COC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103091031 562814283 /nfs/dbraw/zinc/81/42/83/562814283.db2.gz CRKIBXYRAYWPQG-QSKDNPADSA-N 1 0 567.038 3.936 1 30 KHEFRO COC(=O)[C@@H]1C(c2ccc(C)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103091078 562814286 /nfs/dbraw/zinc/81/42/86/562814286.db2.gz HTGKZUMORAUKPR-NJQSNWOVSA-N 1 0 546.620 3.591 1 30 KHEFRO COC(=O)[C@@H]1C(c2cccc(C)c2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103094229 562814307 /nfs/dbraw/zinc/81/43/07/562814307.db2.gz LYHLEMXWMDRPFY-NJQSNWOVSA-N 1 0 546.620 3.591 1 30 KHEFRO COC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000103095880 562814294 /nfs/dbraw/zinc/81/42/94/562814294.db2.gz KCIMGPVUEVKBKQ-QSKDNPADSA-N 1 0 567.038 3.936 1 30 KHEFRO N#Cc1c2c(sc1NC(=O)c1cc(OCCNC(N)=[NH2+])ccc1Cl)CN(Cc1ccccc1)CC2 ZINC000103264026 562821887 /nfs/dbraw/zinc/82/18/87/562821887.db2.gz LDGUOKPEFISFSW-UHFFFAOYSA-N 1 0 509.035 3.946 1 30 KHEFRO COc1ccc(CN2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(N)=[NH2+])ccc4Cl)sc3C2)cc1 ZINC000103264029 562821873 /nfs/dbraw/zinc/82/18/73/562821873.db2.gz WBFZQMDKMDPVKG-UHFFFAOYSA-N 1 0 539.061 3.954 1 30 KHEFRO COC(=O)c1ccc(CN2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(N)=[NH2+])ccc4Cl)sc3C2)cc1 ZINC000103264032 562821890 /nfs/dbraw/zinc/82/18/90/562821890.db2.gz JTMOZEQIFAPMDC-UHFFFAOYSA-N 1 0 567.071 3.732 1 30 KHEFRO N#Cc1c(NC(=O)c2cc(OCCNC(N)=[NH2+])ccc2Cl)sc2c1CCN(Cc1cccc(O)c1)C2 ZINC000103264034 562821902 /nfs/dbraw/zinc/82/19/02/562821902.db2.gz BZTOWXBUADSAKY-UHFFFAOYSA-N 1 0 525.034 3.651 1 30 KHEFRO N#Cc1c2c(sc1NC(=O)c1cc(OCCNC(N)=[NH2+])ccc1Cl)CN(Cc1ccc(C#N)cc1)CC2 ZINC000103264037 562821877 /nfs/dbraw/zinc/82/18/77/562821877.db2.gz WBBZSBCCAUZUPY-UHFFFAOYSA-N 1 0 534.045 3.817 1 30 KHEFRO N#Cc1c(NC(=O)c2cc(OCCNC(N)=[NH2+])ccc2Cl)sc2c1CCN(Cc1ccc(O)cc1)C2 ZINC000103264039 562821870 /nfs/dbraw/zinc/82/18/70/562821870.db2.gz IURXEWZSGLHKLQ-UHFFFAOYSA-N 1 0 525.034 3.651 1 30 KHEFRO N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4nc(N5CC(C[NH3+])C5)ccc34)c2=O)c1 ZINC000103265105 562822078 /nfs/dbraw/zinc/82/20/78/562822078.db2.gz VYNAKJBNXYFGFD-UHFFFAOYSA-N 1 0 529.910 3.899 1 30 KHEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)NCCCNC(=O)c1ccccn1 ZINC000103278226 562823303 /nfs/dbraw/zinc/82/33/03/562823303.db2.gz QVHVJRDRMAPDLZ-XNEHPLGMSA-O 1 0 535.709 3.697 1 30 KHEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103286114 562823838 /nfs/dbraw/zinc/82/38/38/562823838.db2.gz BIKZTBMUBLPFDS-PMERELPUSA-N 1 0 629.714 4.000 1 30 KHEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103286116 562823836 /nfs/dbraw/zinc/82/38/36/562823836.db2.gz BIKZTBMUBLPFDS-SSEXGKCCSA-N 1 0 629.714 4.000 1 30 KHEFRO C[C@H](C=O)CCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])[C@@H]1CC[NH+]=C(N)N1)Cc1ccc(=O)[nH]c1 ZINC000103563283 560051557 /nfs/dbraw/zinc/05/15/57/560051557.db2.gz GEVYSHZKJPGJPW-QCBPDSLASA-N 1 0 550.704 3.557 1 30 biogenic,in-vitro KHEFRO N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CC[NH+](C2CC2)CC3)CC1 ZINC000113632960 562826679 /nfs/dbraw/zinc/82/66/79/562826679.db2.gz XERMNVUWYPYRPN-QHCPKHFHSA-N 1 0 513.633 3.845 1 30 KHEFRO CC[NH+](CC)CCN1CCN(C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(-c4ccc(NC(C)=O)cc4)n3)n2)CC1 ZINC000114898545 562828530 /nfs/dbraw/zinc/82/85/30/562828530.db2.gz DMDJTLNTJHFQMG-UHFFFAOYSA-N 1 0 615.808 3.662 1 30 KHEFRO C[N@@H+]1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5cc(F)c(F)c(F)c5)c4=O)cc32)C1 ZINC000118084535 562830098 /nfs/dbraw/zinc/83/00/98/562830098.db2.gz MYBXLQXHKCSWGR-MNNSJKJDSA-N 1 0 604.629 3.898 1 30 KHEFRO CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)[NH2+]5)cn3)nc2n1-c1ccc(C(C)(C)C#N)cc1 ZINC000118590099 562830395 /nfs/dbraw/zinc/83/03/95/562830395.db2.gz OJGXDWSQHNTLDP-FCHUYYIVSA-N 1 0 563.666 3.919 1 30 KHEFRO CCc1ccccc1NC(=O)C(=CC(=O)c1c(C)n(O)c2ccccc2[n+]1=O)NNS(=O)(=O)c1ccc(C)cc1 ZINC000136794389 562831252 /nfs/dbraw/zinc/83/12/52/562831252.db2.gz XWZJLIISSSUDQO-UHFFFAOYSA-O 1 0 562.628 3.518 1 30 KHEFRO Cc1ccc(S(=O)(=O)NNC(=CC(=O)c2c(C)n(O)c3ccccc3[n+]2=O)C(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000136794791 562831223 /nfs/dbraw/zinc/83/12/23/562831223.db2.gz DOJKFYVWXRQLLE-UHFFFAOYSA-O 1 0 562.628 3.573 1 30 KHEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)ncnc2NC1=CC(=O)C(OCC#Cc2ccccc2)=CC1=O ZINC000137040796 562831315 /nfs/dbraw/zinc/83/13/15/562831315.db2.gz UHVIRIZFQYNLSJ-UHFFFAOYSA-N 1 0 538.604 3.903 1 30 KHEFRO COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H]([NH2+]Cc3cccc(OC(F)(F)F)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000138289028 562831830 /nfs/dbraw/zinc/83/18/30/562831830.db2.gz OOOLZCKPVRMIHJ-QKDGCWAWSA-N 1 0 588.542 3.703 1 30 KHEFRO C[NH+]1CCN(c2ccc(C[NH2+]CCc3ccc(NC(=O)Nc4cnc(C#N)cn4)cc3Cl)cc2)CC1 ZINC000140068619 562832881 /nfs/dbraw/zinc/83/28/81/562832881.db2.gz QPCDFJYIWGHFQL-UHFFFAOYSA-N 1 0 505.026 3.730 1 30 KHEFRO COc1cc(CC[NH2+][C@@H](C)c2ccc(N3CC[NH2+]CC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 ZINC000140093566 562832855 /nfs/dbraw/zinc/83/28/55/562832855.db2.gz UFNKCSXYVGPOEY-SFHVURJKSA-N 1 0 535.052 3.957 1 30 KHEFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2NC1=CC(=O)C(OCc2ccccc2)=CC1=O ZINC000140634566 562833220 /nfs/dbraw/zinc/83/32/20/562833220.db2.gz UDIFASWVFVVHEQ-UHFFFAOYSA-N 1 0 514.582 3.907 1 30 KHEFRO N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@H]([NH+]3CCN(C5CC5)CC3)CC4)c2)cc1 ZINC000141662397 562833721 /nfs/dbraw/zinc/83/37/21/562833721.db2.gz GBCNFALMLOSVAE-XMMPIXPASA-N 1 0 556.692 3.922 1 30 KHEFRO N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H]([NH+]3CCN(C5CC5)CC3)CC4)c2)cc1 ZINC000141662582 562833715 /nfs/dbraw/zinc/83/37/15/562833715.db2.gz GBCNFALMLOSVAE-DEOSSOPVSA-N 1 0 556.692 3.922 1 30 KHEFRO COCC[N@H+](C)[C@@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1 ZINC000141663184 562833736 /nfs/dbraw/zinc/83/37/36/562833736.db2.gz RCFFROFTWWUDAW-OAQYLSRUSA-N 1 0 519.627 3.720 1 30 KHEFRO COCC[N@H+](C)[C@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1 ZINC000141663391 562833740 /nfs/dbraw/zinc/83/37/40/562833740.db2.gz RCFFROFTWWUDAW-NRFANRHFSA-N 1 0 519.627 3.720 1 30 KHEFRO COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CC[NH+](C6CCCCC6)CC5)n4)cc3)NC(=O)NC1=O)C2 ZINC000143429605 562835029 /nfs/dbraw/zinc/83/50/29/562835029.db2.gz FHWXPSSHZKKOPF-PSXMRANNSA-N 1 0 636.728 3.937 1 30 KHEFRO CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(Nc1ccc(N2CC[NH+](C)CC2)cc1)c1ccccc1 ZINC000143730174 562835261 /nfs/dbraw/zinc/83/52/61/562835261.db2.gz RVWWKXMUCMOEQG-FLWNBWAVSA-N 1 0 505.622 3.859 1 30 KHEFRO CC(C)(C)C[C@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)C=O)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 ZINC000144344260 562836140 /nfs/dbraw/zinc/83/61/40/562836140.db2.gz QPYCEBILXYDNAA-NVHWNKAKSA-N 1 0 550.458 3.949 1 30 KHEFRO CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CC[NH+](C)CC3)cc1F ZINC000144794530 562836651 /nfs/dbraw/zinc/83/66/51/562836651.db2.gz FCHFVBWYWNDUSR-UHFFFAOYSA-N 1 0 519.524 3.678 1 30 KHEFRO C[N@@H+]1CC[C@@H](Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144975363 562836728 /nfs/dbraw/zinc/83/67/28/562836728.db2.gz YUSFKKAHKZVIRL-JOCHJYFZSA-N 1 0 528.559 3.587 1 30 KHEFRO C[C@@H]([NH3+])CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144977995 562836808 /nfs/dbraw/zinc/83/68/08/562836808.db2.gz YNGDHAONLNTCDJ-LJQANCHMSA-N 1 0 516.548 3.621 1 30 KHEFRO C[N@@H+]1CCC[C@@H]1CCNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144982475 562836791 /nfs/dbraw/zinc/83/67/91/562836791.db2.gz MITCADPVEAZLNA-HSZRJFAPSA-N 1 0 556.617 3.796 1 30 KHEFRO CC[N@@H+]1CC[C@@H](CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144982852 562836806 /nfs/dbraw/zinc/83/68/06/562836806.db2.gz FALBXCRXVSLJCG-DEOSSOPVSA-N 1 0 570.644 3.678 1 30 KHEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc(C#N)c(Oc2cccc3c2C(=O)CC3)n1 ZINC000146013983 562837948 /nfs/dbraw/zinc/83/79/48/562837948.db2.gz QVMKURUGFPOKOJ-UHFFFAOYSA-N 1 0 530.560 3.985 1 30 KHEFRO N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCN(C(=O)C[NH3+])CC4)c3)c2)ccc1OC1CCOCC1 ZINC000146532919 562838686 /nfs/dbraw/zinc/83/86/86/562838686.db2.gz HWCQSDRAAGDSRX-UHFFFAOYSA-N 1 0 529.645 3.706 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148257612 562840742 /nfs/dbraw/zinc/84/07/42/562840742.db2.gz WEYIFXNBDAGOOV-UHFFFAOYSA-N 1 0 501.034 3.904 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCCN(C4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331462 562841045 /nfs/dbraw/zinc/84/10/45/562841045.db2.gz UESPRRZMRKHHKI-HSZRJFAPSA-N 1 0 541.675 3.511 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCCN(C4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331689 562841075 /nfs/dbraw/zinc/84/10/75/562841075.db2.gz UESPRRZMRKHHKI-QHCPKHFHSA-N 1 0 541.675 3.511 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148344288 562841090 /nfs/dbraw/zinc/84/10/90/562841090.db2.gz RTDGYXSFJCXDAM-UHFFFAOYSA-N 1 0 531.060 3.673 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148390217 562841257 /nfs/dbraw/zinc/84/12/57/562841257.db2.gz VILWDUYAELQAQU-UHFFFAOYSA-N 1 0 528.632 3.618 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148409713 562841268 /nfs/dbraw/zinc/84/12/68/562841268.db2.gz JPTXIHIIDFFEPR-UHFFFAOYSA-N 1 0 503.610 3.749 1 30 KHEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)N1CCCc2ccccc2C1 ZINC000148475132 562841412 /nfs/dbraw/zinc/84/14/12/562841412.db2.gz QGHLEPZBTTVHGJ-KAYWLYCHSA-N 1 0 532.088 3.985 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[C@@]4(CC[N@H+](C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148581152 562841508 /nfs/dbraw/zinc/84/15/08/562841508.db2.gz ISTCFQQWAZNYMD-MUUNZHRXSA-N 1 0 501.034 3.904 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[C@]4(CC[N@H+](C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148581332 562841496 /nfs/dbraw/zinc/84/14/96/562841496.db2.gz ISTCFQQWAZNYMD-NDEPHWFRSA-N 1 0 501.034 3.904 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C4CCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148581812 562841538 /nfs/dbraw/zinc/84/15/38/562841538.db2.gz PHFYNYDCDZVJCY-UHFFFAOYSA-N 1 0 510.642 3.792 1 30 KHEFRO CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(C[NH2+]C4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148674596 562841620 /nfs/dbraw/zinc/84/16/20/562841620.db2.gz VXCYNHOBTVMSEN-UHFFFAOYSA-N 1 0 504.997 3.701 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148684207 562841616 /nfs/dbraw/zinc/84/16/16/562841616.db2.gz WXDLOWLGVGDXFO-UHFFFAOYSA-N 1 0 507.573 3.580 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148744063 562841749 /nfs/dbraw/zinc/84/17/49/562841749.db2.gz GBHIWMONUYHJTE-UHFFFAOYSA-N 1 0 544.103 3.588 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H]([NH+](C)C)C3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148777401 562841807 /nfs/dbraw/zinc/84/18/07/562841807.db2.gz ZAQUJMJMHYICKR-LJQANCHMSA-N 1 0 524.547 3.758 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[N@@H+]4CCC[C@H]4C3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148839105 562841903 /nfs/dbraw/zinc/84/19/03/562841903.db2.gz TYMHACJCOKMSEJ-FQEVSTJZSA-N 1 0 536.558 3.902 1 30 KHEFRO CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC4(CN(C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148872558 562841912 /nfs/dbraw/zinc/84/19/12/562841912.db2.gz UDXIJWQMXFILSY-UHFFFAOYSA-N 1 0 507.425 3.777 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148903134 562841953 /nfs/dbraw/zinc/84/19/53/562841953.db2.gz JPQWQIBWNOVKTP-UHFFFAOYSA-N 1 0 541.675 3.534 1 30 KHEFRO C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@H]1OS(C)(=O)=O ZINC000149155852 562842286 /nfs/dbraw/zinc/84/22/86/562842286.db2.gz JPOSDFHBASHSQE-LHVNUXSJSA-N 1 0 534.560 3.999 1 30 KHEFRO N#Cc1cc(NCC(=O)NC2C[NH+]([C@H]3CC[C@H](n4ccccc4=O)CC3)C2)c2cc(C(F)(F)F)ccc2n1 ZINC000149182875 562842421 /nfs/dbraw/zinc/84/24/21/562842421.db2.gz XZJOLJYHGWTITC-OYRHEFFESA-N 1 0 524.547 3.683 1 30 KHEFRO N#CCCCOc1ccc2ncc(F)c(CCC34CCC([NH2+]Cc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149219791 562842500 /nfs/dbraw/zinc/84/25/00/562842500.db2.gz RGHWQSMOWWEXGJ-UHFFFAOYSA-N 1 0 546.603 3.982 1 30 KHEFRO C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@@H]1OS(C)(=O)=O ZINC000149303887 562842591 /nfs/dbraw/zinc/84/25/91/562842591.db2.gz JPOSDFHBASHSQE-BGJGWITESA-N 1 0 534.560 3.999 1 30 KHEFRO Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(N2CC[NH2+]CC2)nc1 ZINC000149340885 562842645 /nfs/dbraw/zinc/84/26/45/562842645.db2.gz UWHDXPCPBZDLFO-UHFFFAOYSA-N 1 0 536.636 3.585 1 30 KHEFRO C[N@@H+]1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000149585282 562842741 /nfs/dbraw/zinc/84/27/41/562842741.db2.gz FLICJCSACMCNOE-FQEVSTJZSA-N 1 0 588.018 3.779 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[N@H+](C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(Cl)c2C#N)C1 ZINC000150133995 562842836 /nfs/dbraw/zinc/84/28/36/562842836.db2.gz BWJRFEZOKUIMLS-HTUSDHDISA-N 1 0 513.082 3.686 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C#N)ccc2C(F)(F)F)C1 ZINC000150140891 562842921 /nfs/dbraw/zinc/84/29/21/562842921.db2.gz UQNIMNLVIUOOGI-BHDKNMHBSA-N 1 0 532.607 3.709 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(C(F)(F)F)c2C#N)C1 ZINC000150153381 562842898 /nfs/dbraw/zinc/84/28/98/562842898.db2.gz ZYWLZLBLWZNTQK-YBECUCOTSA-N 1 0 532.607 3.709 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cc2C(F)(F)F)C1 ZINC000150159685 562842888 /nfs/dbraw/zinc/84/28/88/562842888.db2.gz PNMMRCPNUFXAKD-BHDKNMHBSA-N 1 0 532.607 3.709 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C#N)cc(C(F)(F)F)c2)C1 ZINC000150159897 562842886 /nfs/dbraw/zinc/84/28/86/562842886.db2.gz QOZMXALTHVQYOD-MPDKEEMQSA-N 1 0 532.607 3.709 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000150177455 562842949 /nfs/dbraw/zinc/84/29/49/562842949.db2.gz QELWCJHQXZKJEY-XXXJXAHKSA-N 1 0 532.607 3.709 1 30 KHEFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccc2C#N)C1 ZINC000150217222 562843009 /nfs/dbraw/zinc/84/30/09/562843009.db2.gz YFUWMBWUHMRNCL-BUZATDFISA-N 1 0 532.607 3.709 1 30 KHEFRO C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150544769 562844362 /nfs/dbraw/zinc/84/43/62/562844362.db2.gz COYZVTCMRMFIAD-QNTQIPSWSA-N 1 0 681.875 3.963 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC([NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150555120 562844705 /nfs/dbraw/zinc/84/47/05/562844705.db2.gz GDOFPYYXZIOWLF-WVNGEPFGSA-N 1 0 736.984 3.577 1 30 KHEFRO C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150562803 562844937 /nfs/dbraw/zinc/84/49/37/562844937.db2.gz COYZVTCMRMFIAD-AXYILJFYSA-N 1 0 681.875 3.963 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC[C@H]([NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150574445 562845236 /nfs/dbraw/zinc/84/52/36/562845236.db2.gz UZKJVPGIWWOFGV-LXBZNELKSA-N 1 0 751.011 3.967 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC[C@@H]([NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150574453 562845232 /nfs/dbraw/zinc/84/52/32/562845232.db2.gz UZKJVPGIWWOFGV-OFBZQVFJSA-N 1 0 751.011 3.967 1 30 KHEFRO CNC1=C2C[C@@H](C)C[C@H](OC)[C@H]([NH2+]Cc3ccccc3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O ZINC000150585440 562845802 /nfs/dbraw/zinc/84/58/02/562845802.db2.gz HXRZWVSVRLWOQU-WDKUFWOVSA-N 1 0 648.801 3.779 1 30 KHEFRO C=CC[C@H](NC(=O)c1cc2cc3ccccc3cc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+] ZINC000150603499 562847458 /nfs/dbraw/zinc/84/74/58/562847458.db2.gz JPBLBLKUDCBWPZ-XLDNGHKCSA-N 1 0 648.808 3.808 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CC([NH2+]C)C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150608612 562848178 /nfs/dbraw/zinc/84/81/78/562848178.db2.gz IAEFATRWBSCRLB-RJAIXHSESA-N 1 0 751.011 3.837 1 30 KHEFRO CCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 ZINC000162723069 562849284 /nfs/dbraw/zinc/84/92/84/562849284.db2.gz LHOSCMCNLGTJKO-KESADLGGSA-N 1 0 733.914 3.511 1 30 KHEFRO C=CC[C@@H](/C=C/NC(=O)C1=CCCC(OCCC[NH+](C)C)=C1)CNc1ncnc2c(C(N)=O)cccc12 ZINC000167030205 562850618 /nfs/dbraw/zinc/85/06/18/562850618.db2.gz RIXWYLSVFNGAKX-AIGDTVQASA-N 1 0 504.635 3.535 1 30 KHEFRO C=CC[C@H](/C=C/NC(=O)C1=CCCC(OCCC[NH+](C)C)=C1)CNc1ncnc2c(C(N)=O)cccc12 ZINC000167030315 562850628 /nfs/dbraw/zinc/85/06/28/562850628.db2.gz RIXWYLSVFNGAKX-FBRRREGBSA-N 1 0 504.635 3.535 1 30 KHEFRO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[N@@H+]4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167439656 562850801 /nfs/dbraw/zinc/85/08/01/562850801.db2.gz OSMZXIBKLUZNAF-IBGZPJMESA-N 1 0 504.997 3.796 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC(C[NH+](C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000167457006 562850877 /nfs/dbraw/zinc/85/08/77/562850877.db2.gz DFXRGIVFBDHNPJ-UHFFFAOYSA-N 1 0 500.622 3.944 1 30 KHEFRO CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(C[NH+](C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167479334 562850900 /nfs/dbraw/zinc/85/09/00/562850900.db2.gz PPDVRTHEPOWNRX-UHFFFAOYSA-N 1 0 502.569 3.529 1 30 KHEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC4(C[NH+](C)C4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167479955 562850887 /nfs/dbraw/zinc/85/08/87/562850887.db2.gz DWYAYQBZFVHMDJ-UHFFFAOYSA-N 1 0 501.034 3.904 1 30 KHEFRO COc1cc[nH+]c(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 ZINC000169308948 562854224 /nfs/dbraw/zinc/85/42/24/562854224.db2.gz KLEHWASEBVWGNR-QHCPKHFHSA-N 1 0 536.629 3.995 1 30 KHEFRO CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H]([NH+](C)C)[C@H]1O ZINC000169309228 562854313 /nfs/dbraw/zinc/85/43/13/562854313.db2.gz SRHVOHSJCFOQCV-IUZKLFKCSA-N 1 0 745.863 3.581 1 30 KHEFRO COc1ccc(C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)[C@H](O)[C@H]2[NH+](C)C)cc1 ZINC000169309235 562854305 /nfs/dbraw/zinc/85/43/05/562854305.db2.gz WQHMITIYPFZKJJ-PRYGRWQSSA-N 1 0 775.889 3.589 1 30 KHEFRO CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]([NH+](C)C)[C@H]1O ZINC000169309245 562854299 /nfs/dbraw/zinc/85/42/99/562854299.db2.gz BMEIVFZSAYKBTN-BUYTYOHJSA-N 1 0 771.901 3.980 1 30 KHEFRO CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)CCc2ccccc2)[C@H]([NH+](C)C)[C@H]1O ZINC000169309261 562854309 /nfs/dbraw/zinc/85/43/09/562854309.db2.gz AIJNHLIXLLPUOK-GCOOTZGPSA-N 1 0 773.917 3.900 1 30 KHEFRO CCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[NH3+])OC ZINC000169312539 562855387 /nfs/dbraw/zinc/85/53/87/562855387.db2.gz PIIIPLXPZLAYKM-JMLBKQIVSA-N 1 0 507.778 3.999 1 30 KHEFRO CCCCCCCCCCCCCCCCOC[C@@H](CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[NH3+])OC ZINC000169312540 562855369 /nfs/dbraw/zinc/85/53/69/562855369.db2.gz PIIIPLXPZLAYKM-FXSNZCSTSA-N 1 0 507.778 3.999 1 30 KHEFRO CCCCCCCCCCCCCCCCOC[C@H](CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[NH3+])OC ZINC000169312541 562855376 /nfs/dbraw/zinc/85/53/76/562855376.db2.gz PIIIPLXPZLAYKM-VMKZMFFZSA-N 1 0 507.778 3.999 1 30 KHEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000169320758 562856481 /nfs/dbraw/zinc/85/64/81/562856481.db2.gz FLVZOHKEBGRZHF-IMKBVMFZSA-N 1 0 727.976 3.873 1 30 KHEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000169320760 562856487 /nfs/dbraw/zinc/85/64/87/562856487.db2.gz YQQXLSCYEBXBEQ-FSEITFBQSA-N 1 0 760.965 3.626 1 30 KHEFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@@H]2CCCC[C@@H]2[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000169322870 562856884 /nfs/dbraw/zinc/85/68/84/562856884.db2.gz OIRXCLYWWFWKSY-IKPAXAHWSA-N 1 0 529.685 3.948 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H]([NH3+])C3)[C@@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169325983 562857716 /nfs/dbraw/zinc/85/77/16/562857716.db2.gz JPNSCJSDNCXKOU-JZNCERSOSA-N 1 0 732.971 3.583 1 30 KHEFRO CC(C)C[C@H](C(=O)NO)N1CC[C@@]([NH3+])(c2ccc(OCc3cc(C4CC4)nc4ccccc34)cc2)C1=O ZINC000169329932 562858609 /nfs/dbraw/zinc/85/86/09/562858609.db2.gz VPXJHBKMUDKJGJ-GGXMVOPNSA-N 1 0 502.615 3.998 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H]([NH3+])C3)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337684 562860131 /nfs/dbraw/zinc/86/01/31/562860131.db2.gz XUEHXXUQYQEDSE-FXTFVTNMSA-N 1 0 732.971 3.582 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H]([NH3+])C3)C(C)(C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337687 562860128 /nfs/dbraw/zinc/86/01/28/562860128.db2.gz LIFXBQQQIJIQMD-OQRQSKOCSA-N 1 0 732.971 3.583 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@@H](C)N(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H]([NH3+])C3)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337689 562860145 /nfs/dbraw/zinc/86/01/45/562860145.db2.gz YYVZSZGUEDKVPY-PUTRMLCRSA-N 1 0 732.971 3.582 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H]([NH3+])C3)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337691 562860138 /nfs/dbraw/zinc/86/01/38/562860138.db2.gz YYVZSZGUEDKVPY-FXTFVTNMSA-N 1 0 732.971 3.582 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[NH3+])c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353250 562863417 /nfs/dbraw/zinc/86/34/17/562863417.db2.gz PCFBYIIJEPQVPN-RFJJOMHKSA-N 1 0 543.730 3.977 1 30 KHEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[NH2+]CCO)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353270 562863393 /nfs/dbraw/zinc/86/33/93/562863393.db2.gz DUEXXGKIXSPADD-HINAHUHVSA-N 1 0 587.783 3.601 1 30 KHEFRO CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC)[C@@H](O)CS ZINC000169366784 562864521 /nfs/dbraw/zinc/86/45/21/562864521.db2.gz UHMGUSIGEQSULM-DZUOILHNSA-N 1 0 656.956 3.863 1 30 KHEFRO COc1c(Br)cc(Br)c(C[C@@H]2N(C)C(=O)[C@@H]3CCC[N+]23C)c1Br ZINC000169376767 717156504 /nfs/dbraw/zinc/15/65/04/717156504.db2.gz XQAROMNDOWGMIM-WWHFTOCKSA-N 1 0 512.060 3.932 1 30 KHEFRO COc1c(Br)cc(Br)c(C[C@H]2N(C)C(=O)[C@@H]3CCC[N+]32C)c1Br ZINC000169376768 717156493 /nfs/dbraw/zinc/15/64/93/717156493.db2.gz XQAROMNDOWGMIM-IOTUWOHQSA-N 1 0 512.060 3.932 1 30 KHEFRO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[N@@H+]4CCC[C@H]4C3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000169700685 562867673 /nfs/dbraw/zinc/86/76/73/562867673.db2.gz AINIBIDPBURRQT-FQEVSTJZSA-N 1 0 502.569 3.741 1 30 KHEFRO C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)NC(=N)OC[C@@H]1OCC(F)(F)F ZINC000169702985 562868556 /nfs/dbraw/zinc/86/85/56/562868556.db2.gz VLYFUOTVQJPANX-QFBILLFUSA-N 1 0 524.393 3.922 1 30 KHEFRO CS(=O)(=O)N1CCC(/N=C/[C@@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cccc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704626 562869074 /nfs/dbraw/zinc/86/90/74/562869074.db2.gz QXJOUPTWNNQCCQ-ZROWJXSFSA-N 1 0 563.606 3.913 1 30 KHEFRO CS(=O)(=O)N1CCC(/N=C/[C@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cccc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704627 562869078 /nfs/dbraw/zinc/86/90/78/562869078.db2.gz QXJOUPTWNNQCCQ-UCNPBSOVSA-N 1 0 563.606 3.913 1 30 KHEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NCCN1CC[NH2+]CC1)c1ccc(F)cc1 ZINC000169704820 562869119 /nfs/dbraw/zinc/86/91/19/562869119.db2.gz PNTKESXSFBILCU-JGCGQSQUSA-N 1 0 593.663 3.949 1 30 KHEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NCCN1CC[NH2+]CC1)c1ccc(F)cc1 ZINC000169704821 562869141 /nfs/dbraw/zinc/86/91/41/562869141.db2.gz PNTKESXSFBILCU-YTTGMZPUSA-N 1 0 593.663 3.949 1 30 KHEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NC(N)=[NH2+])c1ccc(F)cc1 ZINC000169704828 562869178 /nfs/dbraw/zinc/86/91/78/562869178.db2.gz ZTIQIXPJXHZQAA-AREMUKBSSA-N 1 0 523.528 3.938 1 30 KHEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NC(N)=[NH2+])c1ccc(F)cc1 ZINC000169704829 562869158 /nfs/dbraw/zinc/86/91/58/562869158.db2.gz ZTIQIXPJXHZQAA-SANMLTNESA-N 1 0 523.528 3.938 1 30 KHEFRO CN1C(=O)Cc2ccc(-c3sc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3Br)cc21 ZINC000169708978 562870314 /nfs/dbraw/zinc/87/03/14/562870314.db2.gz NHWKJXGSSIPUIY-CUKHNGKTSA-N 1 0 517.424 3.527 1 30 KHEFRO CN1C(=O)Cc2ccc(-c3sc(C[C@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3Br)cc21 ZINC000169708979 562870308 /nfs/dbraw/zinc/87/03/08/562870308.db2.gz NHWKJXGSSIPUIY-LJHQDBHUSA-N 1 0 517.424 3.527 1 30 KHEFRO C[N@@H+]1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710211 562870536 /nfs/dbraw/zinc/87/05/36/562870536.db2.gz PLVMXTYGODAJGY-JOCHJYFZSA-N 1 0 567.600 3.516 1 30 KHEFRO C[NH+]1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710212 562870519 /nfs/dbraw/zinc/87/05/19/562870519.db2.gz UDSDNTCQDZMMJL-UHFFFAOYSA-N 1 0 567.600 3.516 1 30 KHEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C[NH3+])c5ccccc5)c4=O)cc3c2n1C(C)C ZINC000169710235 562870532 /nfs/dbraw/zinc/87/05/32/562870532.db2.gz SCYMVSQYFSSIGL-NDEPHWFRSA-N 1 0 518.621 3.965 1 30 KHEFRO C[N@@H+]1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710262 562870573 /nfs/dbraw/zinc/87/05/73/562870573.db2.gz SXFAXAQDMALZIC-JOCHJYFZSA-N 1 0 552.585 3.731 1 30 KHEFRO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC([NH2+]C5CC(C#N)C5)CC4)c3Cl)nn12 ZINC000169711906 562871157 /nfs/dbraw/zinc/87/11/57/562871157.db2.gz YNQZTMUOONIHEB-UHFFFAOYSA-N 1 0 528.024 3.700 1 30 KHEFRO C[NH+]1CC(CN2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1 ZINC000169711937 562871197 /nfs/dbraw/zinc/87/11/97/562871197.db2.gz UHLDPKYKQKRUJG-UHFFFAOYSA-N 1 0 543.026 3.588 1 30 KHEFRO CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CC[C@H](OCc2ccccc2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000199785141 562873090 /nfs/dbraw/zinc/87/30/90/562873090.db2.gz ILCCYSYONCBZLJ-PSWJWLENSA-N 1 0 658.819 3.539 1 30 KHEFRO Cc1nc(N)ccc1C#Cc1c(C)nccc1-c1ccc(C(=O)N2CC[NH+](C3CCOCC3)CC2)c(F)c1 ZINC000202385562 562873772 /nfs/dbraw/zinc/87/37/72/562873772.db2.gz VMOXQQNYXGLJDR-UHFFFAOYSA-N 1 0 513.617 3.818 1 30 KHEFRO NC(=[NH2+])NCCC[C@@H](C(N)=O)n1c2ccc(C(=O)NCCc3ccccn3)cc2nc1-c1cccc(Oc2ccccc2)c1 ZINC000202672223 562873761 /nfs/dbraw/zinc/87/37/61/562873761.db2.gz WHNYQHWYHHGWHD-LJAQVGFWSA-N 1 0 590.688 3.943 1 30 KHEFRO Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCC[NH+]1CCCC1 ZINC000205432933 562875355 /nfs/dbraw/zinc/87/53/55/562875355.db2.gz KNWKQGFTYAADHZ-AABVJFSESA-N 1 0 565.581 3.933 1 30 KHEFRO C[NH+](C)CC#Cc1c(N)nccc1Oc1ccc(-n2cc(C(=O)NCc3ccc(F)cc3)ccc2=O)cc1F ZINC000205984071 562876073 /nfs/dbraw/zinc/87/60/73/562876073.db2.gz PRYSLJCRIVHTSF-UHFFFAOYSA-N 1 0 529.547 3.728 1 30 KHEFRO COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3C#CC[NH+](C)C)c(F)c2)cc1C(=O)NCc1ccc(F)cc1 ZINC000206003076 562876146 /nfs/dbraw/zinc/87/61/46/562876146.db2.gz NNDJORBAJIYJFT-UHFFFAOYSA-N 1 0 559.573 3.737 1 30 KHEFRO N#CC1(COc2ccc3ncc(F)c(CCC45CCC([NH2+]Cc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 ZINC000206106454 562876238 /nfs/dbraw/zinc/87/62/38/562876238.db2.gz HGPBSZHFLNTGOF-UHFFFAOYSA-N 1 0 558.614 3.982 1 30 KHEFRO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC([NH+](C)C)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217549994 562877585 /nfs/dbraw/zinc/87/75/85/562877585.db2.gz VQOICHPDWXYAPI-BCRBLDSWSA-N 1 0 746.913 3.787 1 30 KHEFRO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NN5CC[NH+](C6CCCC6)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217552318 562877591 /nfs/dbraw/zinc/87/75/91/562877591.db2.gz DMNKTIQUDQHBLV-YDAXCOIMSA-N 1 0 787.966 3.826 1 30 KHEFRO C=CCN1CC(=O)N2[C@@H](CN(Cc3cccc4c(C(=O)Nc5ccc(N6CC[NH2+]CC6)nc5)cn(C)c43)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1 ZINC000217577417 562877609 /nfs/dbraw/zinc/87/76/09/562877609.db2.gz DLHZRUXHGKNJGU-SLPFEWDZSA-N 1 0 796.933 3.677 1 30 KHEFRO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CC[NH2+]CC6)nc5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217577503 562877604 /nfs/dbraw/zinc/87/76/04/562877604.db2.gz DLHZRUXHGKNJGU-QARUCVQPSA-N 1 0 796.933 3.677 1 30 KHEFRO CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CC[C@@H](C4)[NH2+]5)cn3)nc2n1-c1ccc(C(C)(C)C#N)cc1 ZINC000218960662 562877933 /nfs/dbraw/zinc/87/79/33/562877933.db2.gz WCYIQCIFQVZLMV-ZRZAMGCNSA-N 1 0 563.666 3.638 1 30 KHEFRO N#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1F)NC(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2 ZINC000219314685 562878076 /nfs/dbraw/zinc/87/80/76/562878076.db2.gz DMXKZSZRABVDLH-MTQWNXOMSA-N 1 0 546.615 3.604 1 30 KHEFRO CS(=O)(=O)c1cc(OCC(F)(F)F)cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3[NH2+][C@@H]4CC[C@H]3C4)c(F)c2)c1 ZINC000219322399 562878036 /nfs/dbraw/zinc/87/80/36/562878036.db2.gz NOGUIGWOYFVCHA-FAODYONGSA-N 1 0 539.551 3.529 1 30 KHEFRO C[N@H+](CC#Cc1ccc2c(c1)CCn1c(=O)nc(OC[C@@H]3COc4ncccc4O3)cc1-2)Cc1ccccc1 ZINC000220158465 562878386 /nfs/dbraw/zinc/87/83/86/562878386.db2.gz JTTQFOZCYZASLG-RUZDIDTESA-N 1 0 520.589 3.564 1 30 KHEFRO C[N@H+](CC#Cc1ccc2c(c1)CCn1c(=O)nc(OC[C@H]3COc4ncccc4O3)cc1-2)Cc1ccccc1 ZINC000220158539 562878373 /nfs/dbraw/zinc/87/83/73/562878373.db2.gz JTTQFOZCYZASLG-VWLOTQADSA-N 1 0 520.589 3.564 1 30 KHEFRO N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCN(CC(F)(F)F)CC3)c2)cc1F)NC(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2 ZINC000220820842 562878665 /nfs/dbraw/zinc/87/86/65/562878665.db2.gz ZKDHZVVYLAZZBU-UQWVPHONSA-N 1 0 563.621 3.566 1 30 KHEFRO N#C[C@H]1C[C@@H]([NH2+]CCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221081497 562878767 /nfs/dbraw/zinc/87/87/67/562878767.db2.gz ANLJGPMXFHREPT-IFIJOSMWSA-N 1 0 552.501 3.794 1 30 KHEFRO N#C[C@H]1C[C@H]([NH2+]CCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221081637 562878752 /nfs/dbraw/zinc/87/87/52/562878752.db2.gz ANLJGPMXFHREPT-MRRJBJDNSA-N 1 0 552.501 3.794 1 30 KHEFRO N#C[C@H]1C[C@@H]([NH+](C2CC2)C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221185455 562878795 /nfs/dbraw/zinc/87/87/95/562878795.db2.gz XWSRCRPDCJMDHS-IBZMOEQTSA-N 1 0 536.580 3.879 1 30 KHEFRO N#C[C@H]1C[C@H]([NH+](C2CC2)C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221185558 562878805 /nfs/dbraw/zinc/87/88/05/562878805.db2.gz XWSRCRPDCJMDHS-IQVOZAENSA-N 1 0 536.580 3.879 1 30 KHEFRO N#C[C@H]1C[C@@H]([N@@H+]2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221264692 562878952 /nfs/dbraw/zinc/87/89/52/562878952.db2.gz KIVVSBAZIGIVPH-ASKNOMKYSA-N 1 0 542.559 3.686 1 30 KHEFRO N#C[C@H]1C[C@H]([N@@H+]2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221264810 562878914 /nfs/dbraw/zinc/87/89/14/562878914.db2.gz KIVVSBAZIGIVPH-OYRIPWCXSA-N 1 0 542.559 3.686 1 30 KHEFRO C=CCOc1ccc2ncc(F)c(CCC34CCC([NH2+]Cc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000221850881 562879324 /nfs/dbraw/zinc/87/93/24/562879324.db2.gz UOTDABQSENKCSO-UHFFFAOYSA-N 1 0 519.577 3.864 1 30 KHEFRO N#C[C@H]1C[C@@H]([N@@H+]2CCC[C@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976245 562879992 /nfs/dbraw/zinc/87/99/92/562879992.db2.gz KIVVSBAZIGIVPH-FKKBTLCVSA-N 1 0 542.559 3.686 1 30 KHEFRO N#C[C@H]1C[C@H]([N@@H+]2CCC[C@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976315 562880002 /nfs/dbraw/zinc/88/00/02/562880002.db2.gz KIVVSBAZIGIVPH-PYQAKABTSA-N 1 0 542.559 3.686 1 30 KHEFRO C[C@H]([NH2+][C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1)C1CC1 ZINC000222976683 562879979 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CCCCCCCCCCCC[NH2+]CCNC[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714206 562908356 /nfs/dbraw/zinc/90/83/56/562908356.db2.gz UFOFNKUBGPHIFS-HPRPSTAPSA-N 1 0 544.774 3.861 1 30 KHEFRO CCCCCCCCCCCC[NH2+]CCNC[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714207 562908309 /nfs/dbraw/zinc/90/83/09/562908309.db2.gz UFOFNKUBGPHIFS-VZWWNPRPSA-N 1 0 544.774 3.861 1 30 KHEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@H]12 ZINC000653781498 562912156 /nfs/dbraw/zinc/91/21/56/562912156.db2.gz ARZVEZGLEPVNGQ-CLJLJLNGSA-N 1 0 508.440 3.696 1 30 KHEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@H]12 ZINC000653781500 562912159 /nfs/dbraw/zinc/91/21/59/562912159.db2.gz ARZVEZGLEPVNGQ-FTJBHMTQSA-N 1 0 508.440 3.696 1 30 KHEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@@H]12 ZINC000653781502 562912141 /nfs/dbraw/zinc/91/21/41/562912141.db2.gz ARZVEZGLEPVNGQ-IZZNHLLZSA-N 1 0 508.440 3.696 1 30 KHEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@@H]12 ZINC000653781503 562912142 /nfs/dbraw/zinc/91/21/42/562912142.db2.gz ARZVEZGLEPVNGQ-UIOOFZCWSA-N 1 0 508.440 3.696 1 30 KHEFRO Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCN1CCOCC1 ZINC000653899233 562917409 /nfs/dbraw/zinc/91/74/09/562917409.db2.gz SSKKUDJZPQHMHO-XJECJHNESA-N 1 0 595.607 3.560 1 30 KHEFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000061922555 562703325 /nfs/dbraw/zinc/70/33/25/562703325.db2.gz JOUFKROXUSGCKL-PBDKAQRYSA-N 1 0 520.655 3.521 3 30 KHEFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000061922749 562703386 /nfs/dbraw/zinc/70/33/86/562703386.db2.gz FCFVTRPHYRUVKL-AWVRMFGXSA-N 1 0 525.715 3.914 3 30 KHEFRO CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=[NH+]\C1CCCCC1 ZINC000066136363 562713069 /nfs/dbraw/zinc/71/30/69/562713069.db2.gz 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