smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[N@@H+](C(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000001490836 561676294 /nfs/dbraw/zinc/67/62/94/561676294.db2.gz RLQDDFZTFKMONF-OFVILXPXSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[N@H+](C(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000001490836 561676292 /nfs/dbraw/zinc/67/62/92/561676292.db2.gz RLQDDFZTFKMONF-OFVILXPXSA-N 1 1 511.644 3.748 1 30 KHEFMO C(#Cc1cccc(C#CCOc2nsnc2[C@H]2C[NH+]3CCC2CC3)c1)COc1nsnc1[C@H]1CN2CCC1CC2 ZINC000002008165 560185393 /nfs/dbraw/zinc/18/53/93/560185393.db2.gz TYLFZULSDOOCRC-UIOOFZCWSA-N 1 1 572.760 3.869 1 30 in-vitro KHEFMO C(#Cc1ccc(C#CCOc2nsnc2[C@H]2C[NH+]3CCC2CC3)cc1)COc1nsnc1[C@H]1CN2CCC1CC2 ZINC000002008170 560185412 /nfs/dbraw/zinc/18/54/12/560185412.db2.gz ROEXPZFFOZZHOY-UIOOFZCWSA-N 1 1 572.760 3.869 1 30 in-vitro KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@@H+](C(C)C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000003818008 561683138 /nfs/dbraw/zinc/68/31/38/561683138.db2.gz RLQDDFZTFKMONF-PXDATVDWSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@H+](C(C)C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000003818008 561683137 /nfs/dbraw/zinc/68/31/37/561683137.db2.gz RLQDDFZTFKMONF-PXDATVDWSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1c(=O)c2cccc(C(=O)NCCC[NH+]3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)c2oc1-c1ccccc1 ZINC000003917677 561685313 /nfs/dbraw/zinc/68/53/13/561685313.db2.gz QINUQIXOUYBPRY-UHFFFAOYSA-N 1 1 620.666 3.783 1 30 KHEFMO C(#Cc1cccc(C#CCOc2nsnc2[C@@H]2C[NH+]3CCC2CC3)c1)COc1nsnc1[C@@H]1CN2CCC1CC2 ZINC000003981863 560192981 /nfs/dbraw/zinc/19/29/81/560192981.db2.gz TYLFZULSDOOCRC-CLJLJLNGSA-N 1 1 572.760 3.869 1 30 in-vitro KHEFMO C(#Cc1ccc(C#CCOc2nsnc2[C@@H]2C[NH+]3CCC2CC3)cc1)COc1nsnc1[C@@H]1CN2CCC1CC2 ZINC000003981865 560192940 /nfs/dbraw/zinc/19/29/40/560192940.db2.gz ROEXPZFFOZZHOY-CLJLJLNGSA-N 1 1 572.760 3.869 1 30 in-vitro KHEFMO CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035666 561704668 /nfs/dbraw/zinc/70/46/68/561704668.db2.gz REPGTJHYAOBTFP-YKZUOCLRSA-N 1 1 501.624 3.832 1 30 KHEFMO 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 561704879 /nfs/dbraw/zinc/70/48/79/561704879.db2.gz SKKCEUXMMAMHFH-JTRFBDOMSA-N 1 1 515.651 3.556 1 30 KHEFMO 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 561725145 /nfs/dbraw/zinc/72/51/45/561725145.db2.gz ORWZTKJMAQGECS-TVQXRLMPSA-N 1 1 509.643 3.566 1 30 KHEFMO C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314)C(=O)OC ZINC000013730996 561725128 /nfs/dbraw/zinc/72/51/28/561725128.db2.gz CAAHFTSIXKSWPY-FSYRHIKOSA-N 1 1 512.606 3.975 1 30 KHEFMO 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 561743878 /nfs/dbraw/zinc/74/38/78/561743878.db2.gz JETADCIDVOPMFX-ZZIVEYDLSA-N 1 1 563.695 3.828 1 30 KHEFMO 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 561743855 /nfs/dbraw/zinc/74/38/55/561743855.db2.gz JETADCIDVOPMFX-YCSUNMESSA-N 1 1 563.695 3.828 1 30 KHEFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000022930936 561760326 /nfs/dbraw/zinc/76/03/26/561760326.db2.gz VOUVVBUKNLBXGS-UHFFFAOYSA-N 1 1 521.618 3.901 1 30 KHEFMO C=CCNc1nc(NCC=C)nc(NCCN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000022934043 561760547 /nfs/dbraw/zinc/76/05/47/561760547.db2.gz DFEKJGMNFDNJQB-UHFFFAOYSA-N 1 1 510.690 3.985 1 30 KHEFMO CC[C@@H](C)[C@@H]([NH2+]CN(Cc1ccc(F)cc1)C(=O)c1cccc(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026505790 561796602 /nfs/dbraw/zinc/79/66/02/561796602.db2.gz WEBCLNFUFRNKRS-UOKFIYJESA-N 1 1 576.094 3.773 1 30 KHEFMO CC[C@@H](C)[C@@H]([NH2+]CN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026572226 561798278 /nfs/dbraw/zinc/79/82/78/561798278.db2.gz GIYJXABQNDQEEF-UOKFIYJESA-N 1 1 576.094 3.773 1 30 KHEFMO CC[C@@H](C)[C@@H]([NH2+]CN(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026572762 561798390 /nfs/dbraw/zinc/79/83/90/561798390.db2.gz WCPKDGPAXDVWRK-UOKFIYJESA-N 1 1 620.545 3.882 1 30 KHEFMO O[C@H](Cn1cnc2c1ncnc2C#Cc1ccccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576417 561800202 /nfs/dbraw/zinc/80/02/02/561800202.db2.gz ATBZEFHHRJQERJ-LJAQVGFWSA-N 1 1 528.660 3.994 1 30 KHEFMO O[C@@H](Cn1cnc2c1ncnc2C#Cc1ccccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576418 561800269 /nfs/dbraw/zinc/80/02/69/561800269.db2.gz ATBZEFHHRJQERJ-GDLZYMKVSA-N 1 1 528.660 3.994 1 30 KHEFMO CC[C@@H](C)[C@@H](CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])[NH2+]C[C@@H]([NH3+])CS ZINC000026578516 561803453 /nfs/dbraw/zinc/80/34/53/561803453.db2.gz MLYOWFLFJBACFK-WZJDRPDSSA-N 1 1 574.857 3.684 1 30 KHEFMO C=CC[N@H+](CCOc1cccc2ccccc21)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026750993 561819685 /nfs/dbraw/zinc/81/96/85/561819685.db2.gz SABMKYCAGMMMCT-UHFFFAOYSA-N 1 1 502.658 3.675 1 30 KHEFMO COc1cc(O)c(/C=N/CC(C)(C)C[NH2+]CCNCC(C)(C)C/N=C\c2c(O)cc(OC)cc2OC)c(OC)c1 ZINC000027442406 561861011 /nfs/dbraw/zinc/86/10/11/561861011.db2.gz AKDCVNGOJGVTLG-VDIQSLMDSA-N 1 1 558.720 3.902 1 30 KHEFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccccc4)n3)ccc2O)CC1 ZINC000028256230 561911491 /nfs/dbraw/zinc/91/14/91/561911491.db2.gz KFVYFJZJNYJEIV-UHFFFAOYSA-N 1 1 500.529 3.750 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@@H+](C(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028358261 561916453 /nfs/dbraw/zinc/91/64/53/561916453.db2.gz RLQDDFZTFKMONF-BWKNWUBXSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@H+](C(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028358261 561916452 /nfs/dbraw/zinc/91/64/52/561916452.db2.gz RLQDDFZTFKMONF-BWKNWUBXSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[N@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028375430 561919062 /nfs/dbraw/zinc/91/90/62/561919062.db2.gz IFZNBBFLMYGGPO-CPJSRVTESA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[N@@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028375430 561919061 /nfs/dbraw/zinc/91/90/61/561919061.db2.gz IFZNBBFLMYGGPO-CPJSRVTESA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028375438 561919123 /nfs/dbraw/zinc/91/91/23/561919123.db2.gz IFZNBBFLMYGGPO-NLFFAJNJSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028375438 561919121 /nfs/dbraw/zinc/91/91/21/561919121.db2.gz IFZNBBFLMYGGPO-NLFFAJNJSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CC[N@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378027 561919543 /nfs/dbraw/zinc/91/95/43/561919543.db2.gz AENHIDVKFOYIJJ-MHZLTWQESA-N 1 1 511.644 3.892 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CC[N@@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378027 561919542 /nfs/dbraw/zinc/91/95/42/561919542.db2.gz AENHIDVKFOYIJJ-MHZLTWQESA-N 1 1 511.644 3.892 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CC[N@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378033 561919569 /nfs/dbraw/zinc/91/95/69/561919569.db2.gz AENHIDVKFOYIJJ-HHHXNRCGSA-N 1 1 511.644 3.892 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CC[N@@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378033 561919567 /nfs/dbraw/zinc/91/95/67/561919567.db2.gz AENHIDVKFOYIJJ-HHHXNRCGSA-N 1 1 511.644 3.892 1 30 KHEFMO CC(C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c2cc(C(C)(C)C)cc(C(C)(C)C)c2[nH]c1C(C)(C)C ZINC000028455716 561923700 /nfs/dbraw/zinc/92/37/00/561923700.db2.gz PLXGJFOZTDLDBN-ZEQRLZLVSA-N 1 1 569.839 3.993 1 30 KHEFMO Oc1ccc(/C=N/c2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712545 561953222 /nfs/dbraw/zinc/95/32/22/561953222.db2.gz RNPNHXFAGPALMU-UNPDLACLSA-N 1 1 518.568 3.723 1 30 KHEFMO Oc1ccc(/C=N/c2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712546 561953233 /nfs/dbraw/zinc/95/32/33/561953233.db2.gz RNPNHXFAGPALMU-FIAFYXTNSA-N 1 1 518.568 3.723 1 30 KHEFMO COc1cccc(/C=N/c2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1O ZINC000028712547 561953216 /nfs/dbraw/zinc/95/32/16/561953216.db2.gz KNXSXPSMKSCDFL-DGJBIAEHSA-N 1 1 548.594 3.731 1 30 KHEFMO COc1cccc(/C=N/c2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1O ZINC000028712548 561953236 /nfs/dbraw/zinc/95/32/36/561953236.db2.gz KNXSXPSMKSCDFL-JRAYHQQOSA-N 1 1 548.594 3.731 1 30 KHEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1)c1ccc(F)cc1F ZINC000028712549 561953159 /nfs/dbraw/zinc/95/31/59/561953159.db2.gz OHRSVOXNASVQBV-OMXQGPCMSA-N 1 1 546.578 3.746 1 30 KHEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1)c1ccc(F)cc1F ZINC000028712550 561953195 /nfs/dbraw/zinc/95/31/95/561953195.db2.gz OHRSVOXNASVQBV-OUCMQKLPSA-N 1 1 546.578 3.746 1 30 KHEFMO O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712555 561953225 /nfs/dbraw/zinc/95/32/25/561953225.db2.gz QHXYZIDNGIYEPZ-FIAFYXTNSA-N 1 1 547.566 3.925 1 30 KHEFMO O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712556 561953203 /nfs/dbraw/zinc/95/32/03/561953203.db2.gz QHXYZIDNGIYEPZ-UNPDLACLSA-N 1 1 547.566 3.925 1 30 KHEFMO O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000028712557 561953238 /nfs/dbraw/zinc/95/32/38/561953238.db2.gz OBKMUNWAXSNEIX-FIAFYXTNSA-N 1 1 547.566 3.925 1 30 KHEFMO O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000028712558 561953240 /nfs/dbraw/zinc/95/32/40/561953240.db2.gz OBKMUNWAXSNEIX-UNPDLACLSA-N 1 1 547.566 3.925 1 30 KHEFMO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029130054 562002278 /nfs/dbraw/zinc/00/22/78/562002278.db2.gz XZHJCGLTNPMNLE-XTEPFMGCSA-N 1 1 510.594 3.858 1 30 KHEFMO CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)[NH2+]Cc3cccc(C#N)c3)CC2)c2ccccc21 ZINC000029544554 562029430 /nfs/dbraw/zinc/02/94/30/562029430.db2.gz CJKYRASQASCQQD-MUUNZHRXSA-N 1 1 558.704 3.573 1 30 KHEFMO CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3)[NH2+]Cc3cccc(C#N)c3)CC2)c2ccccc21 ZINC000029544557 562029481 /nfs/dbraw/zinc/02/94/81/562029481.db2.gz CJKYRASQASCQQD-NDEPHWFRSA-N 1 1 558.704 3.573 1 30 KHEFMO 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 562038395 /nfs/dbraw/zinc/03/83/95/562038395.db2.gz SKKCEUXMMAMHFH-QUYYXRBSSA-N 1 1 515.651 3.556 1 30 KHEFMO CCCCCCCCn1c(=O)[nH]n(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801607 562041234 /nfs/dbraw/zinc/04/12/34/562041234.db2.gz PWNRWNDSJIDVON-LJAQVGFWSA-N 1 1 608.765 3.749 1 30 KHEFMO 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 562051439 /nfs/dbraw/zinc/05/14/39/562051439.db2.gz AKKJUDSRXGKWBT-COFNRKPKSA-N 1 1 541.604 3.740 1 30 KHEFMO Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=[NH+]CCS4)CC3)cc2)c2ccccc2n1 ZINC000036351978 562059573 /nfs/dbraw/zinc/05/95/73/562059573.db2.gz XNQVZVNWVMQCPC-UHFFFAOYSA-N 1 1 533.654 3.685 1 30 KHEFMO CC1=C(CCC(=O)NCCCN2CC[NH+](CCCNC(=O)CCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858549 562062041 /nfs/dbraw/zinc/06/20/41/562062041.db2.gz ZFJHBOQPLRETQA-UHFFFAOYSA-N 1 1 652.792 3.968 1 30 KHEFMO NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc32)c1F ZINC000038384919 562071748 /nfs/dbraw/zinc/07/17/48/562071748.db2.gz LSSPSEWHOYRDFX-UHFFFAOYSA-N 1 1 511.907 3.839 1 30 KHEFMO O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000039300629 562073000 /nfs/dbraw/zinc/07/30/00/562073000.db2.gz IWTCFPKHJADUJG-UHFFFAOYSA-N 1 1 553.490 3.856 1 30 in-vitro KHEFMO CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CC[NH+]1CCN(C)CC1 ZINC000040952373 562086131 /nfs/dbraw/zinc/08/61/31/562086131.db2.gz LWIRXSJZDXSXHM-UHFFFAOYSA-N 1 1 527.673 3.951 1 30 KHEFMO CC(=O)ONC(=[NH2+])c1ccc(-c2cc3ncn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)c3s2)cc1 ZINC000044182096 562652533 /nfs/dbraw/zinc/65/25/33/562652533.db2.gz DAMXFQWWKQQSQO-YVORESIASA-N 1 1 579.589 3.537 1 30 KHEFMO CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(=O)N1CC[NH+](C)CC1 ZINC000044306429 562653751 /nfs/dbraw/zinc/65/37/51/562653751.db2.gz LQSWRIATHMQJMW-UHFFFAOYSA-N 1 1 555.683 3.867 1 30 KHEFMO Cc1cccc(NC(=O)OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044306433 562653774 /nfs/dbraw/zinc/65/37/74/562653774.db2.gz OLRIYKCGKCPTSJ-WGUHXFMSSA-N 1 1 592.741 3.645 1 30 KHEFMO Cc1cccc(NC(=O)OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044306438 562653770 /nfs/dbraw/zinc/65/37/70/562653770.db2.gz OLRIYKCGKCPTSJ-GXUNYWEKSA-N 1 1 592.741 3.645 1 30 KHEFMO 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 562654078 /nfs/dbraw/zinc/65/40/78/562654078.db2.gz YCELWYOPQGUTDN-PXJZQJOASA-N 1 1 568.678 3.526 1 30 KHEFMO 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 562654097 /nfs/dbraw/zinc/65/40/97/562654097.db2.gz YCELWYOPQGUTDN-YTMVLYRLSA-N 1 1 568.678 3.526 1 30 KHEFMO 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 562654303 /nfs/dbraw/zinc/65/43/03/562654303.db2.gz CVDCILQPWZQPLG-DGPALRBDSA-N 1 1 582.705 3.869 1 30 KHEFMO 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 562654318 /nfs/dbraw/zinc/65/43/18/562654318.db2.gz CVDCILQPWZQPLG-JDXGNMNLSA-N 1 1 582.705 3.869 1 30 KHEFMO O=C1c2[nH]c(Br)c3c2C(=[NH+]CC3)C2=C1NCCC21C=C(Br)C(=O)C(Br)=C1 ZINC000044351302 562654553 /nfs/dbraw/zinc/65/45/53/562654553.db2.gz BLFMBWWFYPUMNR-UHFFFAOYSA-N 1 1 542.025 3.693 1 30 KHEFMO 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 562654692 /nfs/dbraw/zinc/65/46/92/562654692.db2.gz BRQVGSTYYOHAJE-DGPALRBDSA-N 1 1 580.689 3.527 1 30 KHEFMO 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 562654688 /nfs/dbraw/zinc/65/46/88/562654688.db2.gz BRQVGSTYYOHAJE-JDXGNMNLSA-N 1 1 580.689 3.527 1 30 KHEFMO 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 562654717 /nfs/dbraw/zinc/65/47/17/562654717.db2.gz PLVJHUDIKYHLGU-PXJZQJOASA-N 1 1 568.678 3.527 1 30 KHEFMO 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 562654746 /nfs/dbraw/zinc/65/47/46/562654746.db2.gz PLVJHUDIKYHLGU-YTMVLYRLSA-N 1 1 568.678 3.527 1 30 KHEFMO O=C1c2[nH]c(Br)c3c2C(=[NH+]CC3)C2=C1NC=CC21C=C(Br)C(O)C(Br)=C1 ZINC000044352200 562655040 /nfs/dbraw/zinc/65/50/40/562655040.db2.gz VCBOKXIVCCHFSL-UHFFFAOYSA-N 1 1 542.025 3.608 1 30 KHEFMO N#Cc1ccc(CN2CCC([NH+]3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1 ZINC000045258344 562659936 /nfs/dbraw/zinc/65/99/36/562659936.db2.gz HUFURECDUXVMKN-UHFFFAOYSA-N 1 1 512.633 3.809 1 30 KHEFMO CCCCC#Cc1cc(-c2nn(CCC[NH+]3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000045291233 562660345 /nfs/dbraw/zinc/66/03/45/562660345.db2.gz RBCRNMCOFXRJHI-UHFFFAOYSA-N 1 1 519.111 3.785 1 30 KHEFMO CC(C)CC#Cc1cc(-c2nn(CCC[NH+]3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000045291236 562660337 /nfs/dbraw/zinc/66/03/37/562660337.db2.gz VMEVYWVDVRVQJT-UHFFFAOYSA-N 1 1 519.111 3.641 1 30 KHEFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000045301004 562660458 /nfs/dbraw/zinc/66/04/58/562660458.db2.gz CDKZODPLDWSATB-QVDUQQMDSA-N 1 1 517.025 3.657 1 30 KHEFMO 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 562663367 /nfs/dbraw/zinc/66/33/67/562663367.db2.gz OIRXCLYWWFWKSY-LHIMOPHOSA-N 1 1 529.685 3.948 1 30 KHEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Br)cc2)CC1)c1ccc(F)cc1F ZINC000049052297 562663823 /nfs/dbraw/zinc/66/38/23/562663823.db2.gz ZDSNRBPQHSEYEH-HSZRJFAPSA-N 1 1 520.378 3.875 1 30 KHEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Br)cc2)CC1)c1ccc(F)cc1F ZINC000049052301 562663838 /nfs/dbraw/zinc/66/38/38/562663838.db2.gz ZDSNRBPQHSEYEH-QHCPKHFHSA-N 1 1 520.378 3.875 1 30 KHEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(Br)c2)CC1)c1ccc(F)cc1F ZINC000049052305 562663845 /nfs/dbraw/zinc/66/38/45/562663845.db2.gz HLTRZLAXIQDENQ-HSZRJFAPSA-N 1 1 520.378 3.875 1 30 KHEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(Br)c2)CC1)c1ccc(F)cc1F ZINC000049052309 562663797 /nfs/dbraw/zinc/66/37/97/562663797.db2.gz HLTRZLAXIQDENQ-QHCPKHFHSA-N 1 1 520.378 3.875 1 30 KHEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2Br)CC1)c1ccc(F)cc1F ZINC000049112778 562664626 /nfs/dbraw/zinc/66/46/26/562664626.db2.gz HLOCDYSFCSCTCF-HSZRJFAPSA-N 1 1 520.378 3.875 1 30 KHEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2Br)CC1)c1ccc(F)cc1F ZINC000049112779 562664610 /nfs/dbraw/zinc/66/46/10/562664610.db2.gz HLOCDYSFCSCTCF-QHCPKHFHSA-N 1 1 520.378 3.875 1 30 KHEFMO N#Cc1ccc(C(=O)N2CCC([NH+]3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1 ZINC000049694436 562669312 /nfs/dbraw/zinc/66/93/12/562669312.db2.gz MFYIKGXKHNXDKH-UHFFFAOYSA-N 1 1 573.097 3.842 1 30 KHEFMO COc1ccccc1C#Cc1cc(-c2nn(CCC[NH+]3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000049694697 562669668 /nfs/dbraw/zinc/66/96/68/562669668.db2.gz XJJNENUMGXEOPX-UHFFFAOYSA-N 1 1 569.127 3.652 1 30 KHEFMO CO[C@@H]1[C@H](OC(=O)NC(C)(C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000049695018 562670108 /nfs/dbraw/zinc/67/01/08/562670108.db2.gz ZDLWZYAGDGMEBW-FCEWVMNOSA-N 1 1 569.743 3.912 1 30 KHEFMO Cc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695555 562670717 /nfs/dbraw/zinc/67/07/17/562670717.db2.gz UPWLOFOMDQTLAF-UHFFFAOYSA-N 1 1 553.128 3.952 1 30 KHEFMO COc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695598 562670773 /nfs/dbraw/zinc/67/07/73/562670773.db2.gz PSAAPXBEPSCHHQ-UHFFFAOYSA-N 1 1 569.127 3.652 1 30 KHEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049708978 562671188 /nfs/dbraw/zinc/67/11/88/562671188.db2.gz RTDJVXCBSALJMM-UHFFFAOYSA-N 1 1 539.101 3.643 1 30 KHEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccs4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049709219 562671260 /nfs/dbraw/zinc/67/12/60/562671260.db2.gz VYZJRIXCPSTADQ-UHFFFAOYSA-N 1 1 545.130 3.705 1 30 KHEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccsc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049709301 562671291 /nfs/dbraw/zinc/67/12/91/562671291.db2.gz HDWHFGJUVYGUSF-UHFFFAOYSA-N 1 1 545.130 3.705 1 30 KHEFMO Cc1ccccc1C#Cc1cc(-c2nn(CCC[NH+]3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000049709336 562671279 /nfs/dbraw/zinc/67/12/79/562671279.db2.gz DTLXONDGDBQMQS-UHFFFAOYSA-N 1 1 553.128 3.952 1 30 KHEFMO 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 562675778 /nfs/dbraw/zinc/67/57/78/562675778.db2.gz YDPUJHRXDCRWKB-PSWAGMNNSA-N 1 1 547.650 3.790 1 30 KHEFMO NC(=S)N/N=C1/C(=O)N(CN2CCN(c3cc[nH+]c4cc(C(F)(F)F)ccc43)CC2)c2cc(Br)ccc21 ZINC000049767109 562677370 /nfs/dbraw/zinc/67/73/70/562677370.db2.gz XISUZYQWWVOMPS-NJZRLIGZSA-N 1 1 592.445 3.680 1 30 KHEFMO NC(=S)N/N=C1/C(=O)N(CN2CCN(c3cc[nH+]c4cc(C(F)(F)F)ccc43)CC2)c2cc(Cl)ccc21 ZINC000049774423 562678593 /nfs/dbraw/zinc/67/85/93/562678593.db2.gz SAECWGDITCAKML-NJZRLIGZSA-N 1 1 547.994 3.571 1 30 KHEFMO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049777593 562680280 /nfs/dbraw/zinc/68/02/80/562680280.db2.gz HSACFAQZVJYYBD-IMKBVMFZSA-N 1 1 719.928 3.689 1 30 KHEFMO CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC[NH3+] ZINC000049780217 562681474 /nfs/dbraw/zinc/68/14/74/562681474.db2.gz WTIBAYIIEUDIQB-ZDCRTTOTSA-N 1 1 676.859 3.630 1 30 KHEFMO 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 562683819 /nfs/dbraw/zinc/68/38/19/562683819.db2.gz JCILOYXTODENFR-GVAUOCQISA-N 1 1 536.627 3.652 1 30 KHEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCC2CCCC2)nn1 ZINC000049867189 562689379 /nfs/dbraw/zinc/68/93/79/562689379.db2.gz PLYPKPUKRNKYNB-LIOZKPFLSA-N 1 1 511.711 3.668 1 30 KHEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CCC2CCCC2)nn1 ZINC000049867191 562689373 /nfs/dbraw/zinc/68/93/73/562689373.db2.gz PLYPKPUKRNKYNB-UXWAOUJDSA-N 1 1 511.711 3.668 1 30 KHEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CC2=CCCCC2)nn1 ZINC000049867697 562689617 /nfs/dbraw/zinc/68/96/17/562689617.db2.gz IIANUBLLFKUZRH-LIOZKPFLSA-N 1 1 509.695 3.588 1 30 KHEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CC2=CCCCC2)nn1 ZINC000049867701 562689634 /nfs/dbraw/zinc/68/96/34/562689634.db2.gz IIANUBLLFKUZRH-UXWAOUJDSA-N 1 1 509.695 3.588 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@H+](C(C)C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000058542959 562699034 /nfs/dbraw/zinc/69/90/34/562699034.db2.gz IFZNBBFLMYGGPO-CJFMBICVSA-N 1 1 511.644 3.748 1 30 KHEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@@H+](C(C)C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000058542959 562699033 /nfs/dbraw/zinc/69/90/33/562699033.db2.gz IFZNBBFLMYGGPO-CJFMBICVSA-N 1 1 511.644 3.748 1 30 KHEFMO 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 562706639 /nfs/dbraw/zinc/70/66/39/562706639.db2.gz KNHCVYDKPHQRAR-NXCFDTQHSA-N 1 1 619.209 3.814 1 30 KHEFMO 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 562706636 /nfs/dbraw/zinc/70/66/36/562706636.db2.gz KNHCVYDKPHQRAR-UODIDJSMSA-N 1 1 619.209 3.814 1 30 KHEFMO COc1cc(C#N)ccc1Nc1nc(Nc2cc3c(cc2OC)CC[N@@H+](CC(=O)N(C)C)CC3)ncc1Cl ZINC000066251857 562714572 /nfs/dbraw/zinc/71/45/72/562714572.db2.gz CPVCXTGQEFSNOQ-UHFFFAOYSA-N 1 1 536.036 3.995 1 30 KHEFMO N#Cc1cccc(/C=C/C(=O)Nc2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000066252812 562714907 /nfs/dbraw/zinc/71/49/07/562714907.db2.gz BPIXMLRTVCHRFL-OAOSDDGWSA-N 1 1 569.616 3.790 1 30 KHEFMO N#Cc1cccc(/C=C/C(=O)Nc2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000066252813 562714918 /nfs/dbraw/zinc/71/49/18/562714918.db2.gz BPIXMLRTVCHRFL-RLNMXURMSA-N 1 1 569.616 3.790 1 30 KHEFMO COc1cc(CC[NH2+]Cc2ccc(N3CCN(C)CC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 ZINC000072318129 562733224 /nfs/dbraw/zinc/73/32/24/562733224.db2.gz YOHAITXHVKTKKO-UHFFFAOYSA-N 1 1 535.052 3.738 1 30 KHEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CC[NH+](CCO)CC4)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164595 562741188 /nfs/dbraw/zinc/74/11/88/562741188.db2.gz YNUJMGMZINCSSH-QOHQEKJRSA-N 1 1 664.844 3.691 1 30 KHEFMO CC(C)(C)Cn1cc(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)cn1 ZINC000084653659 562746967 /nfs/dbraw/zinc/74/69/67/562746967.db2.gz AZZAPLDRNFVCMT-SYNHAJSKSA-N 1 1 604.589 3.629 1 30 KHEFMO C#CC[N@H+](CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653955 562747098 /nfs/dbraw/zinc/74/70/98/562747098.db2.gz CJIHYNGNTXEDMH-HSZRJFAPSA-N 1 1 505.363 3.611 1 30 KHEFMO C#CC[N@H+](CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653956 562747128 /nfs/dbraw/zinc/74/71/28/562747128.db2.gz CJIHYNGNTXEDMH-QHCPKHFHSA-N 1 1 505.363 3.611 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(F)cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084671836 562748669 /nfs/dbraw/zinc/74/86/69/562748669.db2.gz XXNPDSNELBAHPP-RLPNJSHFSA-N 1 1 518.589 3.670 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687404 562748884 /nfs/dbraw/zinc/74/88/84/562748884.db2.gz NVDPSULOSGTMLR-RLPNJSHFSA-N 1 1 500.599 3.531 1 30 KHEFMO COc1ccc(Cn2cc(COc3c(OC)ccc4c3[C@@]35CC[N@@H+](C)[C@@H](C4)[C@H]3C=C(OC)C(=O)C5)nn2)cc1 ZINC000084688040 562749100 /nfs/dbraw/zinc/74/91/00/562749100.db2.gz XGJHWBCJYMWVPK-FSGGQHMVSA-N 1 1 530.625 3.540 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3C)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690165 562749470 /nfs/dbraw/zinc/74/94/70/562749470.db2.gz VAMYTGLGCJZMQL-FSGGQHMVSA-N 1 1 514.626 3.840 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3cccc(C)c3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690453 562749613 /nfs/dbraw/zinc/74/96/13/562749613.db2.gz WBTYZENMWITHSG-FSGGQHMVSA-N 1 1 514.626 3.840 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(C)cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690454 562749588 /nfs/dbraw/zinc/74/95/88/562749588.db2.gz ISFVCUDACAIDGF-FSGGQHMVSA-N 1 1 514.626 3.840 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3F)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704087 562749808 /nfs/dbraw/zinc/74/98/08/562749808.db2.gz LZURAEBTPIULBD-XZFDQLJLSA-N 1 1 518.589 3.670 1 30 KHEFMO COc1ccc2c(c1OCc1cn(Cc3cccc(F)c3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704090 562749802 /nfs/dbraw/zinc/74/98/02/562749802.db2.gz YNYOISDLBZRFHR-RLPNJSHFSA-N 1 1 518.589 3.670 1 30 KHEFMO 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 562750274 /nfs/dbraw/zinc/75/02/74/562750274.db2.gz OVZOHYBBMVIHLB-LJLNTSMHSA-N 1 1 523.670 3.790 1 30 KHEFMO C[C@@H]1[NH2+][C@H](CC[C@@H]2Cc3cccc(c3)C[C@H]3C[C@@]4(C)C[C@@H](CC#C[C@H](C[C@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+]4)C2)N3)CC[C@H]1O ZINC000085488009 565124009 /nfs/dbraw/zinc/12/40/09/565124009.db2.gz VXLAUFKPORCJAE-BWKHYRKBSA-N 1 1 623.879 3.550 1 30 biogenic,in-vitro KHEFMO COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631105 565163533 /nfs/dbraw/zinc/16/35/33/565163533.db2.gz UNSLPSLZNUGALP-QYYGBBBWSA-N 1 1 661.840 3.610 1 30 biogenic,in-vitro KHEFMO Nc1cc([C@@H](Cc2ccc[nH]2)C[C@H](CO)Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)cc[nH+]1 ZINC000085631918 565165971 /nfs/dbraw/zinc/16/59/71/565165971.db2.gz POEJXRTYEXCNSO-KDCMAECESA-N 1 1 604.768 3.876 1 30 biogenic,in-vitro KHEFMO CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3ccnc(N)c3)c2)[C@@H](O)CC[C@@H]([NH2+]C[C@H](C)O)C1 ZINC000085632029 291809045 /nfs/dbraw/zinc/80/90/45/291809045.db2.gz QWSLKKMMCKJCEK-SXPQZHGJSA-N 1 1 553.744 3.594 1 30 biogenic,in-vitro KHEFMO 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 562761872 /nfs/dbraw/zinc/76/18/72/562761872.db2.gz GVNPFGAZPGVTKN-HJUABUFYSA-N 1 1 500.517 3.550 1 30 KHEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)[N@H+]2C)ccc1O ZINC000095560284 562763042 /nfs/dbraw/zinc/76/30/42/562763042.db2.gz PSLQNFQHZZUJRU-KDURUIRLSA-N 1 1 524.526 3.953 1 30 KHEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)[N@@H+]2C)ccc1O ZINC000095560284 562763041 /nfs/dbraw/zinc/76/30/41/562763041.db2.gz PSLQNFQHZZUJRU-KDURUIRLSA-N 1 1 524.526 3.953 1 30 KHEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095560285 562763030 /nfs/dbraw/zinc/76/30/30/562763030.db2.gz PSLQNFQHZZUJRU-RTBURBONSA-N 1 1 524.526 3.953 1 30 KHEFMO COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095560286 562763048 /nfs/dbraw/zinc/76/30/48/562763048.db2.gz PSLQNFQHZZUJRU-OALUTQOASA-N 1 1 524.526 3.953 1 30 KHEFMO 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 562765432 /nfs/dbraw/zinc/76/54/32/562765432.db2.gz PHTFYJQBSHMQAT-BURCIIJTSA-N 1 1 543.664 3.851 1 30 KHEFMO 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 562765993 /nfs/dbraw/zinc/76/59/93/562765993.db2.gz AXBJPSYRCLUHNL-UMDYSXRGSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562768117 /nfs/dbraw/zinc/76/81/17/562768117.db2.gz AXBJPSYRCLUHNL-TXHDDHBJSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562769011 /nfs/dbraw/zinc/76/90/11/562769011.db2.gz AXBJPSYRCLUHNL-OSYMNAPVSA-N 1 1 562.732 3.987 1 30 KHEFMO COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(C)c(NC(=O)C[NH+](C)C)c(Cl)c2)cc1 ZINC000095573953 562769838 /nfs/dbraw/zinc/76/98/38/562769838.db2.gz GKFXBJKIIBJTQR-UHFFFAOYSA-N 1 1 529.066 3.834 1 30 KHEFMO COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(Cl)c(NC(=O)C[NH+](C)C)c(Cl)c2)cc1 ZINC000095575278 562770287 /nfs/dbraw/zinc/77/02/87/562770287.db2.gz NJKMPHIKUZCXJS-UHFFFAOYSA-N 1 1 533.416 3.710 1 30 KHEFMO COc1cccc(CNC(=O)C(C#N)c2nc3ccc(C(=O)NCCC[NH+](C)C)cc3nc2N2CCCCCC2)c1 ZINC000095582426 562772538 /nfs/dbraw/zinc/77/25/38/562772538.db2.gz UCDIIIWKKFTQAK-RUZDIDTESA-N 1 1 557.699 3.624 1 30 KHEFMO COc1cccc(CNC(=O)C(C#N)c2nc3ccc(C(=O)NCCC[NH+](C)C)cc3nc2N2CCCCCC2)c1 ZINC000095582427 562772546 /nfs/dbraw/zinc/77/25/46/562772546.db2.gz UCDIIIWKKFTQAK-VWLOTQADSA-N 1 1 557.699 3.624 1 30 KHEFMO 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 562777657 /nfs/dbraw/zinc/77/76/57/562777657.db2.gz AXBJPSYRCLUHNL-PBANKSGMSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562777962 /nfs/dbraw/zinc/77/79/62/562777962.db2.gz AXBJPSYRCLUHNL-XDAUYTPDSA-N 1 1 562.732 3.987 1 30 KHEFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095600260 562778750 /nfs/dbraw/zinc/77/87/50/562778750.db2.gz ZBCMBIAINYMLJZ-BCQCSXDESA-N 1 1 511.688 3.524 1 30 KHEFMO 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 562778726 /nfs/dbraw/zinc/77/87/26/562778726.db2.gz AXBJPSYRCLUHNL-CNFUJFEGSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562778838 /nfs/dbraw/zinc/77/88/38/562778838.db2.gz AZUAACLSGPQINZ-VPYPWEPUSA-N 1 1 505.659 3.832 1 30 KHEFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095601719 562779736 /nfs/dbraw/zinc/77/97/36/562779736.db2.gz ZBCMBIAINYMLJZ-VHSZZVNMSA-N 1 1 511.688 3.524 1 30 KHEFMO 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 562779978 /nfs/dbraw/zinc/77/99/78/562779978.db2.gz KSFWKEJSKQZBOG-PUMORYBASA-N 1 1 527.665 3.833 1 30 KHEFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095602331 562780004 /nfs/dbraw/zinc/78/00/04/562780004.db2.gz ZBCMBIAINYMLJZ-LOYIFYEOSA-N 1 1 511.688 3.524 1 30 KHEFMO 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 562780345 /nfs/dbraw/zinc/78/03/45/562780345.db2.gz AXBJPSYRCLUHNL-BHUVWSLTSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562780631 /nfs/dbraw/zinc/78/06/31/562780631.db2.gz AXBJPSYRCLUHNL-AOHZZOSCSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562780925 /nfs/dbraw/zinc/78/09/25/562780925.db2.gz AXBJPSYRCLUHNL-CYOUBLJMSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562781386 /nfs/dbraw/zinc/78/13/86/562781386.db2.gz AXBJPSYRCLUHNL-QNBZCSHPSA-N 1 1 562.732 3.987 1 30 KHEFMO 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)c3c2O)cc1Br ZINC000095615898 562787637 /nfs/dbraw/zinc/78/76/37/562787637.db2.gz VRQBECPDCZNQAN-UHFFFAOYSA-O 1 1 752.441 3.761 1 30 KHEFMO 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 562788093 /nfs/dbraw/zinc/78/80/93/562788093.db2.gz GHKTWESWTHQGHU-XJGOYTCSSA-N 1 1 542.698 3.714 1 30 KHEFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701823 562788600 /nfs/dbraw/zinc/78/86/00/562788600.db2.gz FCFVTRPHYRUVKL-LXWOLXCRSA-N 1 1 525.715 3.914 1 30 KHEFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701826 562788605 /nfs/dbraw/zinc/78/86/05/562788605.db2.gz FCFVTRPHYRUVKL-UXWDXCIHSA-N 1 1 525.715 3.914 1 30 KHEFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701828 562788610 /nfs/dbraw/zinc/78/86/10/562788610.db2.gz FCFVTRPHYRUVKL-IWHLBADBSA-N 1 1 525.715 3.914 1 30 KHEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701829 562788624 /nfs/dbraw/zinc/78/86/24/562788624.db2.gz FCFVTRPHYRUVKL-SXDGJLEOSA-N 1 1 525.715 3.914 1 30 KHEFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095730286 562788707 /nfs/dbraw/zinc/78/87/07/562788707.db2.gz JOUFKROXUSGCKL-NOMHHCBYSA-N 1 1 520.655 3.521 1 30 KHEFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095730718 562788720 /nfs/dbraw/zinc/78/87/20/562788720.db2.gz JOUFKROXUSGCKL-GNMOFYLKSA-N 1 1 520.655 3.521 1 30 KHEFMO 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 562788757 /nfs/dbraw/zinc/78/87/57/562788757.db2.gz AXBJPSYRCLUHNL-DTTPJGKXSA-N 1 1 562.732 3.987 1 30 KHEFMO 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 562788741 /nfs/dbraw/zinc/78/87/41/562788741.db2.gz AXBJPSYRCLUHNL-NBTLCYJSSA-N 1 1 562.732 3.987 1 30 KHEFMO O=S(=O)(Cc1ccccc1)N1CCCC[N@H+]2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874206 562790177 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1 550.663 3.928 1 30 KHEFMO C=CCOCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CC[NH+](C)CC5)cc4c3)n2)c1 ZINC000144191477 562835870 /nfs/dbraw/zinc/83/58/70/562835870.db2.gz ZSELJHAGUZMKJQ-UHFFFAOYSA-N 1 1 513.602 3.733 1 30 KHEFMO C[N@H+]1CC[C@@H](Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144975363 562836729 /nfs/dbraw/zinc/83/67/29/562836729.db2.gz YUSFKKAHKZVIRL-JOCHJYFZSA-N 1 1 528.559 3.587 1 30 KHEFMO C[N@H+]1CCC[C@@H]1CCNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144982475 562836792 /nfs/dbraw/zinc/83/67/92/562836792.db2.gz MITCADPVEAZLNA-HSZRJFAPSA-N 1 1 556.617 3.796 1 30 KHEFMO CC[N@H+]1CC[C@@H](CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144982852 562836807 /nfs/dbraw/zinc/83/68/07/562836807.db2.gz FALBXCRXVSLJCG-DEOSSOPVSA-N 1 1 570.644 3.678 1 30 KHEFMO COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC[NH+](C)C)n(C)c4)n(C(C)C)c3)n(C)c2)c1 ZINC000145098637 562836889 /nfs/dbraw/zinc/83/68/89/562836889.db2.gz NWKBHMSQNJHHEN-UHFFFAOYSA-N 1 1 629.766 3.978 1 30 KHEFMO Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CC[NH+](C)CC3)nc12 ZINC000148050617 562840024 /nfs/dbraw/zinc/84/00/24/562840024.db2.gz ZNDKQCIOEMTVQP-UHFFFAOYSA-N 1 1 562.560 3.949 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148268953 562840825 /nfs/dbraw/zinc/84/08/25/562840825.db2.gz ORTXPRAWDPZQKG-UHFFFAOYSA-N 1 1 546.622 3.758 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](C(C)(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148282767 562840854 /nfs/dbraw/zinc/84/08/54/562840854.db2.gz RXWPXDATLCKAGC-UHFFFAOYSA-N 1 1 504.585 3.918 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCC[N@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331462 562841047 /nfs/dbraw/zinc/84/10/47/562841047.db2.gz UESPRRZMRKHHKI-HSZRJFAPSA-N 1 1 541.675 3.511 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCC[N@@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331462 562841046 /nfs/dbraw/zinc/84/10/46/562841046.db2.gz UESPRRZMRKHHKI-HSZRJFAPSA-N 1 1 541.675 3.511 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCC[N@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331689 562841077 /nfs/dbraw/zinc/84/10/77/562841077.db2.gz UESPRRZMRKHHKI-QHCPKHFHSA-N 1 1 541.675 3.511 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCC[N@@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331689 562841076 /nfs/dbraw/zinc/84/10/76/562841076.db2.gz UESPRRZMRKHHKI-QHCPKHFHSA-N 1 1 541.675 3.511 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148349797 562841164 /nfs/dbraw/zinc/84/11/64/562841164.db2.gz VSHOLVLSSFDEKC-UHFFFAOYSA-N 1 1 502.569 3.529 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148407689 562841275 /nfs/dbraw/zinc/84/12/75/562841275.db2.gz FDKPZFVLRXGWLQ-UHFFFAOYSA-N 1 1 502.569 3.672 1 30 KHEFMO CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC[NH+](CC(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148519216 562841467 /nfs/dbraw/zinc/84/14/67/562841467.db2.gz YISUJHWAXSJJDA-UHFFFAOYSA-N 1 1 553.494 3.919 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[C@@]4(CC[N@@H+](C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148581152 562841509 /nfs/dbraw/zinc/84/15/09/562841509.db2.gz ISTCFQQWAZNYMD-MUUNZHRXSA-N 1 1 501.034 3.904 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[C@]4(CC[N@@H+](C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148581332 562841497 /nfs/dbraw/zinc/84/14/97/562841497.db2.gz ISTCFQQWAZNYMD-NDEPHWFRSA-N 1 1 501.034 3.904 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148676396 562841613 /nfs/dbraw/zinc/84/16/13/562841613.db2.gz UUPJZLUFXXSBMO-UHFFFAOYSA-N 1 1 546.622 3.758 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148744063 562841750 /nfs/dbraw/zinc/84/17/50/562841750.db2.gz GBHIWMONUYHJTE-UHFFFAOYSA-N 1 1 544.103 3.588 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[N@H+]4CCC[C@H]4C3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148839105 562841904 /nfs/dbraw/zinc/84/19/04/562841904.db2.gz TYMHACJCOKMSEJ-FQEVSTJZSA-N 1 1 536.558 3.902 1 30 KHEFMO CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC4(C3)C[NH+](C)C4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148872558 562841913 /nfs/dbraw/zinc/84/19/13/562841913.db2.gz UDXIJWQMXFILSY-UHFFFAOYSA-N 1 1 507.425 3.777 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H](C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148902061 562841980 /nfs/dbraw/zinc/84/19/80/562841980.db2.gz QHTLNGNWJJKUEG-IBGZPJMESA-N 1 1 519.049 3.529 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H](C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148902263 562841944 /nfs/dbraw/zinc/84/19/44/562841944.db2.gz QHTLNGNWJJKUEG-LJQANCHMSA-N 1 1 519.049 3.529 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](C)CC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148903134 562841954 /nfs/dbraw/zinc/84/19/54/562841954.db2.gz JPQWQIBWNOVKTP-UHFFFAOYSA-N 1 1 541.675 3.534 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148962501 562842042 /nfs/dbraw/zinc/84/20/42/562842042.db2.gz PVWNEYBXAHZOKS-UHFFFAOYSA-N 1 1 528.632 3.618 1 30 KHEFMO C[N@H+]1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000149585282 562842742 /nfs/dbraw/zinc/84/27/42/562842742.db2.gz FLICJCSACMCNOE-FQEVSTJZSA-N 1 1 588.018 3.779 1 30 KHEFMO 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 562842837 /nfs/dbraw/zinc/84/28/37/562842837.db2.gz BWJRFEZOKUIMLS-HTUSDHDISA-N 1 1 513.082 3.686 1 30 KHEFMO 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 562844363 /nfs/dbraw/zinc/84/43/63/562844363.db2.gz COYZVTCMRMFIAD-QNTQIPSWSA-N 1 1 681.875 3.963 1 30 KHEFMO 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 562844938 /nfs/dbraw/zinc/84/49/38/562844938.db2.gz COYZVTCMRMFIAD-AXYILJFYSA-N 1 1 681.875 3.963 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167382981 562850767 /nfs/dbraw/zinc/85/07/67/562850767.db2.gz HEPQUAOIJVKVMV-UHFFFAOYSA-N 1 1 531.060 3.673 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](CC)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167434559 562850818 /nfs/dbraw/zinc/85/08/18/562850818.db2.gz NMDJDBZAJUTOAY-UHFFFAOYSA-N 1 1 524.547 3.759 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167436082 562850822 /nfs/dbraw/zinc/85/08/22/562850822.db2.gz RHAZSSUCINKOFZ-UHFFFAOYSA-N 1 1 580.611 3.918 1 30 KHEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](CC)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167437397 562850832 /nfs/dbraw/zinc/85/08/32/562850832.db2.gz LXIMBFWDAHAFNB-UHFFFAOYSA-N 1 1 508.548 3.880 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167439045 562850820 /nfs/dbraw/zinc/85/08/20/562850820.db2.gz WZONDMPQOSFVCH-UHFFFAOYSA-N 1 1 549.050 3.812 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[N@H+]4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167439656 562850802 /nfs/dbraw/zinc/85/08/02/562850802.db2.gz OSMZXIBKLUZNAF-IBGZPJMESA-N 1 1 504.997 3.796 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464388 562850837 /nfs/dbraw/zinc/85/08/37/562850837.db2.gz JVXAHOWOEKOGPU-RPBOFIJWSA-N 1 1 549.050 3.547 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464481 562850854 /nfs/dbraw/zinc/85/08/54/562850854.db2.gz JVXAHOWOEKOGPU-DQEYMECFSA-N 1 1 549.050 3.547 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464593 562850841 /nfs/dbraw/zinc/85/08/41/562850841.db2.gz JVXAHOWOEKOGPU-JWQCQUIFSA-N 1 1 549.050 3.547 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464705 562850859 /nfs/dbraw/zinc/85/08/59/562850859.db2.gz JVXAHOWOEKOGPU-LOSJGSFVSA-N 1 1 549.050 3.547 1 30 KHEFMO N#Cc1ccc2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H]([NH+]4CCOCC4)CC5)c3)[nH]c2c1 ZINC000167971802 562851183 /nfs/dbraw/zinc/85/11/83/562851183.db2.gz GEDSLGAAOPEJTD-QFIPXVFZSA-N 1 1 540.649 3.868 1 30 KHEFMO CC(C)(C)[NH+]1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1 ZINC000168643485 562851478 /nfs/dbraw/zinc/85/14/78/562851478.db2.gz CVFJJOIQBHDVCM-KRWDZBQOSA-N 1 1 557.042 3.994 1 30 KHEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310792 562854942 /nfs/dbraw/zinc/85/49/42/562854942.db2.gz AHMZWDJRTKKGSK-HHHXNRCGSA-N 1 1 566.647 3.834 1 30 KHEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310793 562854963 /nfs/dbraw/zinc/85/49/63/562854963.db2.gz AHMZWDJRTKKGSK-MHZLTWQESA-N 1 1 566.647 3.834 1 30 KHEFMO CCOC(=O)C(O)=CC(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CC[NH+](CC)CC3)ccc2c1=O ZINC000169312549 562855396 /nfs/dbraw/zinc/85/53/96/562855396.db2.gz FBTSPZHZBNPBJD-QQXSKIMKSA-N 1 1 507.562 3.519 1 30 KHEFMO 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 562856885 /nfs/dbraw/zinc/85/68/85/562856885.db2.gz OIRXCLYWWFWKSY-IKPAXAHWSA-N 1 1 529.685 3.948 1 30 KHEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CC[NH+](C)CC3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169348861 562862378 /nfs/dbraw/zinc/86/23/78/562862378.db2.gz PACNZKGXYUKGGI-AAINAMGCSA-N 1 1 633.881 3.723 1 30 KHEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[N@H+]4CCC[C@H]4C3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000169700685 562867674 /nfs/dbraw/zinc/86/76/74/562867674.db2.gz AINIBIDPBURRQT-FQEVSTJZSA-N 1 1 502.569 3.741 1 30 KHEFMO C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)NC(=[NH2+])OC[C@@H]1OCC(F)(F)F ZINC000169702985 562868557 /nfs/dbraw/zinc/86/85/57/562868557.db2.gz VLYFUOTVQJPANX-QFBILLFUSA-N 1 1 524.393 3.922 1 30 KHEFMO C[N@H+]1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710211 562870537 /nfs/dbraw/zinc/87/05/37/562870537.db2.gz PLVMXTYGODAJGY-JOCHJYFZSA-N 1 1 567.600 3.516 1 30 KHEFMO C[N@H+]1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710262 562870574 /nfs/dbraw/zinc/87/05/74/562870574.db2.gz SXFAXAQDMALZIC-JOCHJYFZSA-N 1 1 552.585 3.731 1 30 KHEFMO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC([NH2+]CC(F)F)CC4)c3Cl)nn12 ZINC000169711908 562871187 /nfs/dbraw/zinc/87/11/87/562871187.db2.gz GCAAOSOTIFBRRK-UHFFFAOYSA-N 1 1 512.956 3.662 1 30 KHEFMO COCC[NH+]1CCN(c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c3c2COC(C)(C)C3)CC1 ZINC000219411169 562878152 /nfs/dbraw/zinc/87/81/52/562878152.db2.gz PJMAUCHUUURBGI-UHFFFAOYSA-N 1 1 526.703 3.925 1 30 in-vitro KHEFMO C[N@@H+](CC#Cc1ccc2c(c1)CCn1c(=O)nc(OC[C@@H]3COc4ncccc4O3)cc1-2)Cc1ccccc1 ZINC000220158465 562878387 /nfs/dbraw/zinc/87/83/87/562878387.db2.gz JTTQFOZCYZASLG-RUZDIDTESA-N 1 1 520.589 3.564 1 30 KHEFMO C[N@@H+](CC#Cc1ccc2c(c1)CCn1c(=O)nc(OC[C@H]3COc4ncccc4O3)cc1-2)Cc1ccccc1 ZINC000220158539 562878374 /nfs/dbraw/zinc/87/83/74/562878374.db2.gz JTTQFOZCYZASLG-VWLOTQADSA-N 1 1 520.589 3.564 1 30 KHEFMO 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 562878953 /nfs/dbraw/zinc/87/89/53/562878953.db2.gz KIVVSBAZIGIVPH-ASKNOMKYSA-N 1 1 542.559 3.686 1 30 KHEFMO 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 562878915 /nfs/dbraw/zinc/87/89/15/562878915.db2.gz KIVVSBAZIGIVPH-OYRIPWCXSA-N 1 1 542.559 3.686 1 30 KHEFMO 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 562879993 /nfs/dbraw/zinc/87/99/93/562879993.db2.gz KIVVSBAZIGIVPH-FKKBTLCVSA-N 1 1 542.559 3.686 1 30 KHEFMO 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 562880003 /nfs/dbraw/zinc/88/00/03/562880003.db2.gz KIVVSBAZIGIVPH-PYQAKABTSA-N 1 1 542.559 3.686 1 30 KHEFMO COc1ccc(F)cc1-c1c2cc(C3=C[C@@H]4C[N@@H+](CC(=O)N5CCC[C@H]5CO)C[C@@H]4C3)[nH]c2ncc1C#N ZINC000226082099 562880938 /nfs/dbraw/zinc/88/09/38/562880938.db2.gz RSTIWHPPSZINQJ-DXIQSLLYSA-N 1 1 515.589 3.568 1 30 KHEFMO COc1ccc(F)cc1-c1c2cc(C3=C[C@H]4C[N@@H+](CC(=O)N5CCC[C@H]5CO)C[C@@H]4C3)[nH]c2ncc1C#N ZINC000226082107 562880932 /nfs/dbraw/zinc/88/09/32/562880932.db2.gz RSTIWHPPSZINQJ-IPJJNNNSSA-N 1 1 515.589 3.568 1 30 KHEFMO COc1cc(C#CC(=O)OCCC[N@@H+](C)CCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000299827077 562884051 /nfs/dbraw/zinc/88/40/51/562884051.db2.gz OSDXPDOUEQFCHP-UHFFFAOYSA-N 1 1 587.666 3.982 1 30 KHEFMO COc1cc(C#CC(=O)OCCCC[N@@H+](C)CCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000299827798 562884241 /nfs/dbraw/zinc/88/42/41/562884241.db2.gz PGOSPLURKVVFSU-UHFFFAOYSA-N 1 1 587.666 3.982 1 30 KHEFMO COc1cc(C#CC(=O)OCCCCC[N@@H+](C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000299827959 562884314 /nfs/dbraw/zinc/88/43/14/562884314.db2.gz QNIQRLPZSGEGPW-UHFFFAOYSA-N 1 1 587.666 3.982 1 30 KHEFMO CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1OCC#CC[NH+]1CCC(C(=O)OCC)CC1 ZINC000299837844 562887625 /nfs/dbraw/zinc/88/76/25/562887625.db2.gz SAPYPDKDGPJTMK-UHFFFAOYSA-N 1 1 582.694 3.714 1 30 KHEFMO Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)cc2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12 ZINC000299851664 562890764 /nfs/dbraw/zinc/89/07/64/562890764.db2.gz ICPGJSFGSFYQOD-UHFFFAOYSA-N 1 1 522.657 3.697 1 30 KHEFMO Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCC[NH+]3CCOCC3)nc(-c3cccnc3)n2)c1 ZINC000299859814 562892800 /nfs/dbraw/zinc/89/28/00/562892800.db2.gz YQMQONLFNKOWAC-UHFFFAOYSA-N 1 1 510.602 3.741 1 30 KHEFMO COCCOCCOC(=O)OCn1ccc(=[NH+]C(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 ZINC000377769343 562895954 /nfs/dbraw/zinc/89/59/54/562895954.db2.gz RBSKWSZFKBLDEF-UHFFFAOYSA-N 1 1 548.040 3.882 1 30 KHEFMO CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CC[N@@H+](CCCC#N)CCn1cnc2c1nc[nH]c2=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000473111404 562898565 /nfs/dbraw/zinc/89/85/65/562898565.db2.gz ZFSPBAZNYMLHLD-KYJUHHDHSA-N 1 1 704.769 3.859 1 30 KHEFMO COC[C@H](C)Oc1cc(C#Cc2cccc(NCCn3cc[nH+]c3C)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473124799 562899675 /nfs/dbraw/zinc/89/96/75/562899675.db2.gz PHPGEFZFXQKVHC-NRFANRHFSA-N 1 1 512.614 3.525 1 30 KHEFMO Cc1cc2nc(C3CC[NH+](CCn4c5cc(Oc6ccc(S(N)(=O)=O)cc6)cnc5ccc4=O)CC3)[nH]c2cc1C#N ZINC000473133103 562900303 /nfs/dbraw/zinc/90/03/03/562900303.db2.gz XJBRZHSMORVYMX-UHFFFAOYSA-N 1 1 583.674 3.772 1 30 KHEFMO COc1ccc(F)cc1-c1c2cc(C3=C[C@H]4C[N@@H+](CC(=O)N5CCC[C@H]5CO)C[C@H]4C3)[nH]c2ncc1C#N ZINC000473215495 562904014 /nfs/dbraw/zinc/90/40/14/562904014.db2.gz RSTIWHPPSZINQJ-JQVVWYNYSA-N 1 1 515.589 3.568 1 30 KHEFMO COc1ccc(F)cc1-c1c2cc(C3=C[C@@H]4C[N@@H+](CC(=O)N5CCC[C@H]5CO)C[C@H]4C3)[nH]c2ncc1C#N ZINC000473215496 562904036 /nfs/dbraw/zinc/90/40/36/562904036.db2.gz RSTIWHPPSZINQJ-KNKQGSTJSA-N 1 1 515.589 3.568 1 30 KHEFMO C=C1CN(S(=O)(=O)c2ccn(C)c2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000653706796 562907863 /nfs/dbraw/zinc/90/78/63/562907863.db2.gz WAGUZSSHUVSXGK-UHFFFAOYSA-N 1 1 570.781 3.867 1 30 KHEFMO C=C1CN(S(=O)(=O)c2ccn(C)c2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000653706796 562907862 /nfs/dbraw/zinc/90/78/62/562907862.db2.gz WAGUZSSHUVSXGK-UHFFFAOYSA-N 1 1 570.781 3.867 1 30 KHEFMO CCCCCCCCCCCC[N@@H+](CCO)C[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 ZINC000653707419 562907859 /nfs/dbraw/zinc/90/78/59/562907859.db2.gz MXOAUKNADUIYBZ-HPRPSTAPSA-N 1 1 545.758 3.976 1 30 KHEFMO CCCCCCCCCCCC[N@@H+](CCO)C[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 ZINC000653707420 562907892 /nfs/dbraw/zinc/90/78/92/562907892.db2.gz MXOAUKNADUIYBZ-VZWWNPRPSA-N 1 1 545.758 3.976 1 30 KHEFMO Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCC[NH+]1CCOCC1 ZINC000653899233 562917410 /nfs/dbraw/zinc/91/74/10/562917410.db2.gz SSKKUDJZPQHMHO-XJECJHNESA-N 1 1 595.607 3.560 1 30 KHEFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000061922555 562703326 /nfs/dbraw/zinc/70/33/26/562703326.db2.gz JOUFKROXUSGCKL-PBDKAQRYSA-N 1 1 520.655 3.521 3 30 KHEFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000061922749 562703387 /nfs/dbraw/zinc/70/33/87/562703387.db2.gz FCFVTRPHYRUVKL-AWVRMFGXSA-N 1 1 525.715 3.914 3 30 KHEFMO 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 ZINC000072122975 562724612 /nfs/dbraw/zinc/72/46/12/562724612.db2.gz KSFWKEJSKQZBOG-HTWFIQDWSA-N 1 1 527.665 3.833 3 30 KHEFMO 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 ZINC000072138538 562728801 /nfs/dbraw/zinc/72/88/01/562728801.db2.gz AXBJPSYRCLUHNL-GTEDWBNGSA-N 1 1 562.732 3.987 3 30 KHEFMO 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 ZINC000072139612 562729007 /nfs/dbraw/zinc/72/90/07/562729007.db2.gz AXBJPSYRCLUHNL-HSFWNXDSSA-N 1 1 562.732 3.987 3 30 KHEFMO C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](C[N@@H+](C)Cc1ccc(-c3ccccc3)cc1)O2 ZINC000072140853 562729185 /nfs/dbraw/zinc/72/91/85/562729185.db2.gz KSFWKEJSKQZBOG-QXFFIUSXSA-N 1 1 527.665 3.833 3 30 KHEFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(F)cc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095570047 562767876 /nfs/dbraw/zinc/76/78/76/562767876.db2.gz KFPKDLSTSMOJCR-VPYPWEPUSA-N 1 1 537.657 3.521 3 30 KHEFMO