smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000011843280 556366779 /nfs/dbraw/zinc/36/67/79/556366779.db2.gz QWEXUSHHOWMULO-OJNXCIKNSA-N 1 3 444.616 2.950 50 0 IFAAHO Cn1cc(CC[N@H+](C)Cc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cn1 ZINC000019219447 569316491 /nfs/dbraw/zinc/31/64/91/569316491.db2.gz YNRAXCTXRJQRME-VWLOTQADSA-N 1 3 434.584 2.893 50 0 IFAAHO Cn1cc(CC[N@@H+](C)Cc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cn1 ZINC000019219447 569316493 /nfs/dbraw/zinc/31/64/93/569316493.db2.gz YNRAXCTXRJQRME-VWLOTQADSA-N 1 3 434.584 2.893 50 0 IFAAHO CN(c1ccccc1CNCCOc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](C)CC1 ZINC000079073673 569324555 /nfs/dbraw/zinc/32/45/55/569324555.db2.gz FXDVGKLERYWJSU-UHFFFAOYSA-N 1 3 431.602 2.789 50 0 IFAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cc1ccccc1OC ZINC000012314389 521653893 /nfs/dbraw/zinc/65/38/93/521653893.db2.gz DHRJOWZAHBWWSJ-QHCPKHFHSA-N 1 3 431.621 2.909 50 0 IFAAHO CC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1 ZINC000014533227 556422027 /nfs/dbraw/zinc/42/20/27/556422027.db2.gz ZEBQXZBDJDWQLU-LJQANCHMSA-N 1 3 430.593 2.697 50 0 IFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+](C)C)CN(Cc3ccc(O)cc3)C2)cn1 ZINC000014542764 556426570 /nfs/dbraw/zinc/42/65/70/556426570.db2.gz UTCSSDYJODPHTL-FCHUYYIVSA-N 1 3 440.588 2.681 50 0 IFAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)CCN1CCCCO1 ZINC000014961393 556464230 /nfs/dbraw/zinc/46/42/30/556464230.db2.gz TTXRMXLUZCZXSI-OAQYLSRUSA-N 1 3 434.600 2.845 50 0 IFAAHO CCN1CCN(C[C@H](O)COc2ccc(C[NH2+]Cc3ccc(F)cc3)cc2OC)CC1 ZINC000020206162 556998295 /nfs/dbraw/zinc/99/82/95/556998295.db2.gz XVADZTKMSXNUGA-QFIPXVFZSA-N 1 3 431.552 2.501 50 0 IFAAHO COc1ccc(C[NH2+]CCc2cnn(C)c2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000023339482 557085531 /nfs/dbraw/zinc/08/55/31/557085531.db2.gz DQBNKCOBUYZTIW-HSZRJFAPSA-N 1 3 438.572 2.633 50 0 IFAAHO COc1ccc(C[NH2+][C@H]2CC[C@H](O)CC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000244574764 568915310 /nfs/dbraw/zinc/91/53/10/568915310.db2.gz CQYMCORJBNWMKB-VABKMULXSA-N 1 3 428.573 2.960 50 0 IFAAHO COc1ccc(C[NH2+][C@H]2CC[C@H](O)CC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000244574763 568915385 /nfs/dbraw/zinc/91/53/85/568915385.db2.gz CQYMCORJBNWMKB-DNVJHFABSA-N 1 3 428.573 2.960 50 0 IFAAHO COc1cc(CNCCc2nc3c(c(C)n2)CCC3)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000012588355 522455144 /nfs/dbraw/zinc/45/51/44/522455144.db2.gz VSTNILBDRXZJMW-FQEVSTJZSA-N 1 3 442.604 2.695 50 0 IFAAHO COc1cc(CNCCc2nc3c(c(C)n2)CCC3)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000012588355 522455154 /nfs/dbraw/zinc/45/51/54/522455154.db2.gz VSTNILBDRXZJMW-FQEVSTJZSA-N 1 3 442.604 2.695 50 0 IFAAHO CCN1CCN(C[C@H](O)COc2ccc(C[NH2+]Cc3cccc(F)c3)cc2OC)CC1 ZINC000019741579 556884156 /nfs/dbraw/zinc/88/41/56/556884156.db2.gz UNEMSWZRUHIWCH-QFIPXVFZSA-N 1 3 431.552 2.501 50 0 IFAAHO COc1ccc(CN(C)CCC[NH+](C)C)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000055073868 569286113 /nfs/dbraw/zinc/28/61/13/569286113.db2.gz IEHREFGSWHCIKG-HSZRJFAPSA-N 1 3 429.605 2.950 50 0 IFAAHO CC[NH+](CC)C[C@H](O)COc1ccc(CNCc2ccc(C(=O)OC)cc2)cc1OC ZINC000012112348 520738165 /nfs/dbraw/zinc/73/81/65/520738165.db2.gz GPFRVSPRDHPVJD-NRFANRHFSA-N 1 3 430.545 2.853 50 0 IFAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc3ccccc3)c2)CC1 ZINC000020536394 521689363 /nfs/dbraw/zinc/68/93/63/521689363.db2.gz DSODQMIMHXMCIX-QHCPKHFHSA-N 1 3 427.589 2.704 50 0 IFAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc3ccccc3)c2)CC1 ZINC000020536394 521689364 /nfs/dbraw/zinc/68/93/64/521689364.db2.gz DSODQMIMHXMCIX-QHCPKHFHSA-N 1 3 427.589 2.704 50 0 IFAAHO COc1ccc(C[N@H+](C)CCc2cn[nH]c2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012718992 524003986 /nfs/dbraw/zinc/00/39/86/524003986.db2.gz OYGMAXVDESXENU-QHCPKHFHSA-N 1 3 438.572 2.965 50 0 IFAAHO COc1ccc(C[N@@H+](C)CCc2cn[nH]c2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012718992 524003993 /nfs/dbraw/zinc/00/39/93/524003993.db2.gz OYGMAXVDESXENU-QHCPKHFHSA-N 1 3 438.572 2.965 50 0 IFAAHO COc1ccc(C[NH+]2CCC(CN[C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000004772622 556011134 /nfs/dbraw/zinc/01/11/34/556011134.db2.gz IAGJDOICEJZWKJ-QFIPXVFZSA-N 1 3 425.504 2.968 50 0 IFAAHO CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+]([C@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014741293 556438795 /nfs/dbraw/zinc/43/87/95/556438795.db2.gz JVJYJIDCTUJAST-LJQANCHMSA-N 1 3 430.593 2.697 50 0 IFAAHO Cn1cc(CC[N@H+](C)Cc2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)cn1 ZINC000019219455 569316638 /nfs/dbraw/zinc/31/66/38/569316638.db2.gz YNRAXCTXRJQRME-RUZDIDTESA-N 1 3 434.584 2.893 50 0 IFAAHO Cn1cc(CC[N@@H+](C)Cc2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)cn1 ZINC000019219455 569316639 /nfs/dbraw/zinc/31/66/39/569316639.db2.gz YNRAXCTXRJQRME-RUZDIDTESA-N 1 3 434.584 2.893 50 0 IFAAHO COc1cc(CNCCc2cnccn2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012594102 522456159 /nfs/dbraw/zinc/45/61/59/522456159.db2.gz CTFCVCCVGKRRCW-JOCHJYFZSA-N 1 3 428.577 2.822 50 0 IFAAHO COc1cc(CNCCc2cnccn2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012594102 522456166 /nfs/dbraw/zinc/45/61/66/522456166.db2.gz CTFCVCCVGKRRCW-JOCHJYFZSA-N 1 3 428.577 2.822 50 0 IFAAHO COc1ccc(CN(C)CCn2nc(C)cc2C)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000012836196 524004735 /nfs/dbraw/zinc/00/47/35/524004735.db2.gz SMAWQUTWWUTXFA-JOCHJYFZSA-N 1 3 430.593 2.866 50 0 IFAAHO COc1ccc(CNCc2ccc(F)c(F)c2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000022913036 524072647 /nfs/dbraw/zinc/07/26/47/524072647.db2.gz HSNAOYLGXQTMBQ-FQEVSTJZSA-N 1 3 449.542 2.640 50 0 IFAAHO COc1ccc(CNCc2ccc(F)c(F)c2)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000022913036 524072650 /nfs/dbraw/zinc/07/26/50/524072650.db2.gz HSNAOYLGXQTMBQ-FQEVSTJZSA-N 1 3 449.542 2.640 50 0 IFAAHO COc1ccc(CNCc2ccc3nonc3c2)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000012226519 524072671 /nfs/dbraw/zinc/07/26/71/524072671.db2.gz OUTSROYJPKPMPU-LJQANCHMSA-N 1 3 426.517 2.747 50 0 IFAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[NH2+]CCc2ccccc2C)c1 ZINC000012714518 524971942 /nfs/dbraw/zinc/97/19/42/524971942.db2.gz YRIKCBZFGBBPHC-HSZRJFAPSA-N 1 3 428.573 2.532 50 0 IFAAHO CCCN1CCN(c2ncnc3sc(C(=O)NCCC[NH+]4CCCC4)c(C)c32)CC1 ZINC000033048397 556745037 /nfs/dbraw/zinc/74/50/37/556745037.db2.gz CPGWWBUCGWLKJE-UHFFFAOYSA-N 1 3 430.622 2.747 50 0 IFAAHO CCN1CCN(C[C@@H](O)COc2ccc(C[NH2+]Cc3cccc(F)c3)cc2OC)CC1 ZINC000019741577 556884170 /nfs/dbraw/zinc/88/41/70/556884170.db2.gz UNEMSWZRUHIWCH-JOCHJYFZSA-N 1 3 431.552 2.501 50 0 IFAAHO COc1ccccc1N1CCC(N2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)CC1 ZINC000019884635 556938332 /nfs/dbraw/zinc/93/83/32/556938332.db2.gz HMLKNXUOYRMQSQ-DEOSSOPVSA-N 1 3 444.664 2.905 50 0 IFAAHO O=C(NCc1cccnc1)C1CCN(C2CC[NH+](C3CSCCSC3)CC2)CC1 ZINC000023338917 557085139 /nfs/dbraw/zinc/08/51/39/557085139.db2.gz APAKCHDSPVMKRA-UHFFFAOYSA-N 1 3 434.675 2.723 50 0 IFAAHO Cc1cccc(CN2CCC([NH+]3CCC(C(=O)N(C)C[C@@H]4CCCN(C)C4)CC3)CC2)n1 ZINC000097436857 568619018 /nfs/dbraw/zinc/61/90/18/568619018.db2.gz NZOPIXMXYYFDNV-JOCHJYFZSA-N 1 3 441.664 2.867 50 0 IFAAHO Cc1cccc(CN2CCC([NH+]3CCC(C(=O)N(C)C[C@H]4CCCN(C)C4)CC3)CC2)n1 ZINC000097436858 568619084 /nfs/dbraw/zinc/61/90/84/568619084.db2.gz NZOPIXMXYYFDNV-QFIPXVFZSA-N 1 3 441.664 2.867 50 0 IFAAHO COc1cc(CNCc2ccc(Cl)s2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012197292 522464826 /nfs/dbraw/zinc/46/48/26/522464826.db2.gz VQRFAZPYJDLBTF-QGZVFWFLSA-N 1 3 440.993 2.896 50 0 IFAAHO COc1ccc(CNCc2ccc3nonc3c2)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000012226508 524072887 /nfs/dbraw/zinc/07/28/87/524072887.db2.gz OUTSROYJPKPMPU-IBGZPJMESA-N 1 3 426.517 2.747 50 0 IFAAHO COc1ccc(CNCc2ccc(F)c(F)c2)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1 ZINC000022913042 524072905 /nfs/dbraw/zinc/07/29/05/524072905.db2.gz HSNAOYLGXQTMBQ-HXUWFJFHSA-N 1 3 449.542 2.640 50 0 IFAAHO COc1ccc(CNCc2ccc(F)c(F)c2)cc1OC[C@H](O)CN1CCC[N@@H+](C)CC1 ZINC000022913042 524072906 /nfs/dbraw/zinc/07/29/06/524072906.db2.gz HSNAOYLGXQTMBQ-HXUWFJFHSA-N 1 3 449.542 2.640 50 0 IFAAHO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000011843281 556366710 /nfs/dbraw/zinc/36/67/10/556366710.db2.gz QWEXUSHHOWMULO-GKWUYRECSA-N 1 3 444.616 2.950 50 0 IFAAHO CC[NH+]1CCC(N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)CC1 ZINC000015073320 556497390 /nfs/dbraw/zinc/49/73/90/556497390.db2.gz WGLKWQWGRKCITB-UHFFFAOYSA-N 1 3 425.533 2.985 50 0 IFAAHO COc1ccc(C[NH+]2CCC(CN[C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000018218006 556687441 /nfs/dbraw/zinc/68/74/41/556687441.db2.gz IAGJDOICEJZWKJ-JOCHJYFZSA-N 1 3 425.504 2.968 50 0 IFAAHO COc1ccc(C[NH2+]CCc2cnn(C)c2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000023339480 557085730 /nfs/dbraw/zinc/08/57/30/557085730.db2.gz DQBNKCOBUYZTIW-QHCPKHFHSA-N 1 3 438.572 2.633 50 0 IFAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cc1ccccc1OC ZINC000012314388 521632683 /nfs/dbraw/zinc/63/26/83/521632683.db2.gz DHRJOWZAHBWWSJ-HSZRJFAPSA-N 1 3 431.621 2.909 50 0 IFAAHO Cn1cc(CC[N@H+](C)Cc2ccccc2OC[C@H](O)CN2CCc3ccccc3C2)cn1 ZINC000020541311 522985874 /nfs/dbraw/zinc/98/58/74/522985874.db2.gz NICZQQRMYXZQRF-RUZDIDTESA-N 1 3 434.584 2.893 50 0 IFAAHO Cn1cc(CC[N@@H+](C)Cc2ccccc2OC[C@H](O)CN2CCc3ccccc3C2)cn1 ZINC000020541311 522985883 /nfs/dbraw/zinc/98/58/83/522985883.db2.gz NICZQQRMYXZQRF-RUZDIDTESA-N 1 3 434.584 2.893 50 0 IFAAHO COc1ccc(CNCCc2cnccn2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012711540 524071042 /nfs/dbraw/zinc/07/10/42/524071042.db2.gz TXNKDMJBQCFCHQ-JOCHJYFZSA-N 1 3 428.577 2.823 50 0 IFAAHO O=C(NCCN1CCCCC1)C1CC[NH+](C2CCN(C(=O)c3cccc(F)c3)CC2)CC1 ZINC000034912387 555934146 /nfs/dbraw/zinc/93/41/46/555934146.db2.gz YQBQXRAGPHSHSJ-UHFFFAOYSA-N 1 3 444.595 2.744 50 0 IFAAHO COc1cc(CNCc2cc(F)ccc2C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000011774144 556350714 /nfs/dbraw/zinc/35/07/14/556350714.db2.gz ULGQKIWZCPLZAS-QFIPXVFZSA-N 1 3 432.536 2.629 50 0 IFAAHO CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014536255 556423439 /nfs/dbraw/zinc/42/34/39/556423439.db2.gz WPAVQMQAWGEBFA-UHFFFAOYSA-N 1 3 426.605 2.860 50 0 IFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccccc2)C1 ZINC000014747068 556441431 /nfs/dbraw/zinc/44/14/31/556441431.db2.gz MZGCPPJLCDHXSP-VQTJNVASSA-N 1 3 426.536 2.580 50 0 IFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccccc2)C1 ZINC000014747068 556441433 /nfs/dbraw/zinc/44/14/33/556441433.db2.gz MZGCPPJLCDHXSP-VQTJNVASSA-N 1 3 426.536 2.580 50 0 IFAAHO Cc1cccc[n+]1[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(C#N)=C=N)N[C@@]1(O)C1CC1 ZINC000033385429 557295452 /nfs/dbraw/zinc/29/54/52/557295452.db2.gz XYKRUTFELYKHCC-QPTUXGOLSA-N 1 3 441.471 2.694 50 0 IFAAHO CN(C)C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)C[NH+](C)C)cc2)cc1 ZINC000001288615 562921102 /nfs/dbraw/zinc/92/11/02/562921102.db2.gz JAASKQSZJDOJLJ-FGZHOGPDSA-N 1 3 430.589 2.615 50 0 IFAAHO Cc1cc(C)n(CC(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000012386260 524501592 /nfs/dbraw/zinc/50/15/92/524501592.db2.gz YCZHCZHQLUGDBL-NRFANRHFSA-N 1 3 429.584 2.941 50 0 IFAAHO CC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1 ZINC000014533228 556421960 /nfs/dbraw/zinc/42/19/60/556421960.db2.gz ZEBQXZBDJDWQLU-IBGZPJMESA-N 1 3 430.593 2.697 50 0 IFAAHO COc1cc(CNC2(c3ccccc3)CC2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000015072335 556497090 /nfs/dbraw/zinc/49/70/90/556497090.db2.gz PKBGLZXFUOVXDA-QFIPXVFZSA-N 1 3 426.557 2.671 50 0 IFAAHO COC(=O)c1ccc(N2C(=O)C[C@@H](NCC3CC[NH+](Cc4cccs4)CC3)C2=O)cc1 ZINC000018220156 556687555 /nfs/dbraw/zinc/68/75/55/556687555.db2.gz ZTJHDDTUFVYKCV-HXUWFJFHSA-N 1 3 441.553 2.668 50 0 IFAAHO COc1ccc(CN(C)CCC[NH+](C)C)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000055073871 569286144 /nfs/dbraw/zinc/28/61/44/569286144.db2.gz IEHREFGSWHCIKG-QHCPKHFHSA-N 1 3 429.605 2.950 50 0 IFAAHO CC[NH+](CC)C[C@@H](O)COc1ccc(CNCc2ccc(C(=O)OC)cc2)cc1OC ZINC000012112347 520722646 /nfs/dbraw/zinc/72/26/46/520722646.db2.gz GPFRVSPRDHPVJD-OAQYLSRUSA-N 1 3 430.545 2.853 50 0 IFAAHO COc1cc(C[NH2+]CCc2ccccc2C)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012385872 522455981 /nfs/dbraw/zinc/45/59/81/522455981.db2.gz CURMYKMEBMAXHJ-HSZRJFAPSA-N 1 3 428.573 2.532 50 0 IFAAHO COc1ccc(C[N@H+](C)CCc2cn[nH]c2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012718993 524004505 /nfs/dbraw/zinc/00/45/05/524004505.db2.gz OYGMAXVDESXENU-HSZRJFAPSA-N 1 3 438.572 2.965 50 0 IFAAHO COc1ccc(C[N@@H+](C)CCc2cn[nH]c2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012718993 524004514 /nfs/dbraw/zinc/00/45/14/524004514.db2.gz OYGMAXVDESXENU-HSZRJFAPSA-N 1 3 438.572 2.965 50 0 IFAAHO COc1ccc(CN(C)CCn2nc(C)cc2C)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000012836193 524004833 /nfs/dbraw/zinc/00/48/33/524004833.db2.gz SMAWQUTWWUTXFA-QFIPXVFZSA-N 1 3 430.593 2.866 50 0 IFAAHO COc1ccc(C[NH2+]CCCOc2cccnc2)cc1OC[C@H](O)CN1CCCCC1 ZINC000012304008 524070166 /nfs/dbraw/zinc/07/01/66/524070166.db2.gz CJXMBXBURNVITF-OAQYLSRUSA-N 1 3 429.561 2.875 50 0 IFAAHO COc1cc(CNCc2cc(F)ccc2C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000011774139 556350578 /nfs/dbraw/zinc/35/05/78/556350578.db2.gz ULGQKIWZCPLZAS-JOCHJYFZSA-N 1 3 432.536 2.629 50 0 IFAAHO COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CC[NH+](CC(C)C)CC3)cc1 ZINC000014535274 556423118 /nfs/dbraw/zinc/42/31/18/556423118.db2.gz VVFDEWMHNIGWIX-UHFFFAOYSA-N 1 3 430.593 2.554 50 0 IFAAHO C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@@H]3CCSC3)CC2)C1=O ZINC000014748942 556442566 /nfs/dbraw/zinc/44/25/66/556442566.db2.gz WACWFIHMQPBURD-OAQYLSRUSA-N 1 3 444.645 2.785 50 0 IFAAHO O[C@H](CNCc1ccccc1)COc1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000013763986 556728895 /nfs/dbraw/zinc/72/88/95/556728895.db2.gz SPDPKQTVSTWZBZ-DNQXCXABSA-N 1 3 436.552 2.746 50 0 IFAAHO CN(C)C[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)C[NH+](C)C)cc2)cc1 ZINC000001288618 562921111 /nfs/dbraw/zinc/92/11/11/562921111.db2.gz JAASKQSZJDOJLJ-VXKWHMMOSA-N 1 3 430.589 2.615 50 0 IFAAHO COc1cc(CN2CCC(CCNC(C)=O)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000012298695 522368056 /nfs/dbraw/zinc/36/80/56/522368056.db2.gz CPCCQHKRKCDYOA-QFIPXVFZSA-N 1 3 435.609 2.513 50 0 IFAAHO COc1cc(CN2CCC(CCNC(C)=O)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000012298695 522368069 /nfs/dbraw/zinc/36/80/69/522368069.db2.gz CPCCQHKRKCDYOA-QFIPXVFZSA-N 1 3 435.609 2.513 50 0 IFAAHO COc1cc(CNCCc2cnccn2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012594098 522456198 /nfs/dbraw/zinc/45/61/98/522456198.db2.gz CTFCVCCVGKRRCW-QFIPXVFZSA-N 1 3 428.577 2.822 50 0 IFAAHO COc1cc(CNCCc2cnccn2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012594098 522456211 /nfs/dbraw/zinc/45/62/11/522456211.db2.gz CTFCVCCVGKRRCW-QFIPXVFZSA-N 1 3 428.577 2.822 50 0 IFAAHO COc1cc(C[NH2+]CCc2ccccc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012385871 522456431 /nfs/dbraw/zinc/45/64/31/522456431.db2.gz CURMYKMEBMAXHJ-QHCPKHFHSA-N 1 3 428.573 2.532 50 0 IFAAHO Cn1cc(CC[N@H+](C)Cc2ccccc2OC[C@@H](O)CN2CCc3ccccc3C2)cn1 ZINC000020541308 522984230 /nfs/dbraw/zinc/98/42/30/522984230.db2.gz NICZQQRMYXZQRF-VWLOTQADSA-N 1 3 434.584 2.893 50 0 IFAAHO Cn1cc(CC[N@@H+](C)Cc2ccccc2OC[C@@H](O)CN2CCc3ccccc3C2)cn1 ZINC000020541308 522984233 /nfs/dbraw/zinc/98/42/33/522984233.db2.gz NICZQQRMYXZQRF-VWLOTQADSA-N 1 3 434.584 2.893 50 0 IFAAHO COc1ccc(CNCc2cc(F)cc(F)c2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000022852409 524072757 /nfs/dbraw/zinc/07/27/57/524072757.db2.gz KCUJRIPOACUEHD-QFIPXVFZSA-N 1 3 449.542 2.640 50 0 IFAAHO COc1ccc(CNCc2cc(F)cc(F)c2)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000022852409 524072759 /nfs/dbraw/zinc/07/27/59/524072759.db2.gz KCUJRIPOACUEHD-QFIPXVFZSA-N 1 3 449.542 2.640 50 0 IFAAHO COc1cc(C[NH2+]CCCc2ccccc2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000011880034 556372122 /nfs/dbraw/zinc/37/21/22/556372122.db2.gz SVMIDUTXLNTSKV-QHCPKHFHSA-N 1 3 428.573 2.614 50 0 IFAAHO COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CC[NH+](CC(C)(C)C)CC3)cc1 ZINC000014742496 556439446 /nfs/dbraw/zinc/43/94/46/556439446.db2.gz INWWVOAVKPEDJU-UHFFFAOYSA-N 1 3 444.620 2.944 50 0 IFAAHO COc1cccc(CN2CCC3(CC2)C(=O)N(CC[NH+](C)C)C(=O)N3CCC(C)C)c1 ZINC000014744661 556440383 /nfs/dbraw/zinc/44/03/83/556440383.db2.gz BBZYJSUNODQDFY-UHFFFAOYSA-N 1 3 430.593 2.902 50 0 IFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014749237 556442637 /nfs/dbraw/zinc/44/26/37/556442637.db2.gz MRLAHQUFCRKXSG-BJKOFHAPSA-N 1 3 448.611 2.930 50 0 IFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccccc2)C1 ZINC000014749237 556442640 /nfs/dbraw/zinc/44/26/40/556442640.db2.gz MRLAHQUFCRKXSG-BJKOFHAPSA-N 1 3 448.611 2.930 50 0 IFAAHO CCCN1CCC([N@@H+]2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000020515917 519844638 /nfs/dbraw/zinc/84/46/38/519844638.db2.gz CPQQJLPKLHVQFJ-QHCPKHFHSA-N 1 3 428.621 2.872 50 0 IFAAHO CCCN1CCC([N@H+]2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000020515917 519844641 /nfs/dbraw/zinc/84/46/41/519844641.db2.gz CPQQJLPKLHVQFJ-QHCPKHFHSA-N 1 3 428.621 2.872 50 0 IFAAHO CCC[NH+]1CCC(N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000020515917 519844643 /nfs/dbraw/zinc/84/46/43/519844643.db2.gz CPQQJLPKLHVQFJ-QHCPKHFHSA-N 1 3 428.621 2.872 50 0 IFAAHO CCCN1CCC([N@@H+]2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000020515914 519844696 /nfs/dbraw/zinc/84/46/96/519844696.db2.gz CPQQJLPKLHVQFJ-HSZRJFAPSA-N 1 3 428.621 2.872 50 0 IFAAHO CCCN1CCC([N@H+]2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000020515914 519844698 /nfs/dbraw/zinc/84/46/98/519844698.db2.gz CPQQJLPKLHVQFJ-HSZRJFAPSA-N 1 3 428.621 2.872 50 0 IFAAHO CCC[NH+]1CCC(N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000020515914 519844699 /nfs/dbraw/zinc/84/46/99/519844699.db2.gz CPQQJLPKLHVQFJ-HSZRJFAPSA-N 1 3 428.621 2.872 50 0 IFAAHO CCN1CCN(CCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)CC1 ZINC000035562282 521681764 /nfs/dbraw/zinc/68/17/64/521681764.db2.gz FKGOWWZIYCAFHH-UHFFFAOYSA-N 1 3 446.039 2.797 50 0 IFAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc3ccccc3)c2)CC1 ZINC000020536397 521689207 /nfs/dbraw/zinc/68/92/07/521689207.db2.gz DSODQMIMHXMCIX-HSZRJFAPSA-N 1 3 427.589 2.704 50 0 IFAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc3ccccc3)c2)CC1 ZINC000020536397 521689209 /nfs/dbraw/zinc/68/92/09/521689209.db2.gz DSODQMIMHXMCIX-HSZRJFAPSA-N 1 3 427.589 2.704 50 0 IFAAHO COc1ccc(CN(C)Cc2ccc(C)o2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000020541338 524005842 /nfs/dbraw/zinc/00/58/42/524005842.db2.gz YWTBWPNFDKRTRW-NRFANRHFSA-N 1 3 431.577 2.606 50 0 IFAAHO COc1ccc(CN(C)Cc2ccc(C)o2)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020541338 524005851 /nfs/dbraw/zinc/00/58/51/524005851.db2.gz YWTBWPNFDKRTRW-NRFANRHFSA-N 1 3 431.577 2.606 50 0 IFAAHO COc1ccc(C[NH2+]CCCOc2cccnc2)cc1OC[C@@H](O)CN1CCCCC1 ZINC000012304006 524070499 /nfs/dbraw/zinc/07/04/99/524070499.db2.gz CJXMBXBURNVITF-NRFANRHFSA-N 1 3 429.561 2.875 50 0 IFAAHO COc1ccc(CNCCc2cnccn2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012711536 524071153 /nfs/dbraw/zinc/07/11/53/524071153.db2.gz TXNKDMJBQCFCHQ-QFIPXVFZSA-N 1 3 428.577 2.823 50 0 IFAAHO CCN1CCN(C[C@@H](O)COc2ccc(C[NH2+]Cc3ccc(F)cc3)cc2OC)CC1 ZINC000020206157 556998197 /nfs/dbraw/zinc/99/81/97/556998197.db2.gz XVADZTKMSXNUGA-JOCHJYFZSA-N 1 3 431.552 2.501 50 0 IFAAHO COc1ccccc1N1CCC(N2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)CC1 ZINC000104638908 568837090 /nfs/dbraw/zinc/83/70/90/568837090.db2.gz HMLKNXUOYRMQSQ-XMMPIXPASA-N 1 3 444.664 2.905 50 0 IFAAHO CC1CC[NH+](CC2CCN(C(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)CC2)CC1 ZINC000021868977 520998143 /nfs/dbraw/zinc/99/81/43/520998143.db2.gz KBIYUMTYFFMSKV-UHFFFAOYSA-N 1 3 429.609 2.954 50 0 IFAAHO Cc1cc(C)n(CC(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000012386259 524502099 /nfs/dbraw/zinc/50/20/99/524502099.db2.gz YCZHCZHQLUGDBL-OAQYLSRUSA-N 1 3 429.584 2.941 50 0 IFAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[NH2+]CCc2ccccc2C)c1 ZINC000012714514 524968510 /nfs/dbraw/zinc/96/85/10/524968510.db2.gz YRIKCBZFGBBPHC-QHCPKHFHSA-N 1 3 428.573 2.532 50 0 IFAAHO COc1ccc(CN2CCC3(CC2)C(=O)N(CC[NH+](C)C)C(=O)N3CCC(C)C)cc1 ZINC000014740389 556438129 /nfs/dbraw/zinc/43/81/29/556438129.db2.gz RLIVCDVAVHDDLM-UHFFFAOYSA-N 1 3 430.593 2.902 50 0 IFAAHO C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccncc2)C1 ZINC000014753904 556444462 /nfs/dbraw/zinc/44/44/62/556444462.db2.gz GHMUXQIDFDXCPA-YTFSRNRJSA-N 1 3 437.588 2.594 50 0 IFAAHO C[N@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccncc2)C1 ZINC000014753904 556444464 /nfs/dbraw/zinc/44/44/64/556444464.db2.gz GHMUXQIDFDXCPA-YTFSRNRJSA-N 1 3 437.588 2.594 50 0 IFAAHO O=C(CN1CCC(C[NH+]2CCOCC2)CC1)NC[C@H](c1ccccc1Cl)N1CCCC1 ZINC000062581711 556837947 /nfs/dbraw/zinc/83/79/47/556837947.db2.gz RZSOWJKLDOUWFP-HSZRJFAPSA-N 1 3 449.039 2.637 50 0 IFAAHO Cc1cccc[n+]1[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(C#N)=C=N)N[C@@]1(O)C1CC1 ZINC000033385431 557295775 /nfs/dbraw/zinc/29/57/75/557295775.db2.gz XYKRUTFELYKHCC-GMKZXUHWSA-N 1 3 441.471 2.694 50 0 IFAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)CCc1c(C)noc1C ZINC000011843883 556367093 /nfs/dbraw/zinc/36/70/93/556367093.db2.gz HQNHUZFRDMNLCF-QFIPXVFZSA-N 1 3 434.625 2.895 50 0 IFAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)CCc1c(C)noc1C ZINC000011843882 556367101 /nfs/dbraw/zinc/36/71/01/556367101.db2.gz HQNHUZFRDMNLCF-JOCHJYFZSA-N 1 3 434.625 2.895 50 0 IFAAHO CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+]([C@@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014741292 556438811 /nfs/dbraw/zinc/43/88/11/556438811.db2.gz JVJYJIDCTUJAST-IBGZPJMESA-N 1 3 430.593 2.697 50 0 IFAAHO C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccncc2)C1 ZINC000014748779 556442358 /nfs/dbraw/zinc/44/23/58/556442358.db2.gz DWRPWOMUTKNQSU-LEWJYISDSA-N 1 3 428.552 2.806 50 0 IFAAHO C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccncc2)C1 ZINC000014753906 556444404 /nfs/dbraw/zinc/44/44/04/556444404.db2.gz GHMUXQIDFDXCPA-ZRBLBEILSA-N 1 3 437.588 2.594 50 0 IFAAHO C[N@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccncc2)C1 ZINC000014753906 556444406 /nfs/dbraw/zinc/44/44/06/556444406.db2.gz GHMUXQIDFDXCPA-ZRBLBEILSA-N 1 3 437.588 2.594 50 0 IFAAHO COc1cc(CNC2(c3ccccc3)CC2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000015072338 556496897 /nfs/dbraw/zinc/49/68/97/556496897.db2.gz PKBGLZXFUOVXDA-JOCHJYFZSA-N 1 3 426.557 2.671 50 0 IFAAHO CCC[NH+]1CCC(N2C[C@H](NCc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC)CC1 ZINC000023338660 519844750 /nfs/dbraw/zinc/84/47/50/519844750.db2.gz PXYPRWLLCUQTBS-QUCCMNQESA-N 1 3 426.527 2.858 50 0 IFAAHO COc1cc(CNCCc2nc3c(c(C)n2)CCC3)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000012588360 522456473 /nfs/dbraw/zinc/45/64/73/522456473.db2.gz VSTNILBDRXZJMW-HXUWFJFHSA-N 1 3 442.604 2.695 50 0 IFAAHO COc1cc(CNCCc2nc3c(c(C)n2)CCC3)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000012588360 522456487 /nfs/dbraw/zinc/45/64/87/522456487.db2.gz VSTNILBDRXZJMW-HXUWFJFHSA-N 1 3 442.604 2.695 50 0 IFAAHO COc1cc(CNCc2ccc(Cl)s2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012197286 522465329 /nfs/dbraw/zinc/46/53/29/522465329.db2.gz VQRFAZPYJDLBTF-KRWDZBQOSA-N 1 3 440.993 2.896 50 0 IFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1 ZINC000014534317 556422573 /nfs/dbraw/zinc/42/25/73/556422573.db2.gz OYHDCHARIRTVOH-LEWJYISDSA-N 1 3 440.563 2.623 50 0 IFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CCc2ccccc2)C1 ZINC000014534317 556422575 /nfs/dbraw/zinc/42/25/75/556422575.db2.gz OYHDCHARIRTVOH-LEWJYISDSA-N 1 3 440.563 2.623 50 0 IFAAHO CC[N@@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)CCc1nc(-c2ccc(OC)cc2)no1 ZINC000058210581 556772278 /nfs/dbraw/zinc/77/22/78/556772278.db2.gz SYBWQLYSKVRZMG-LJQANCHMSA-N 1 3 429.565 2.552 50 0 IFAAHO CC[N@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)CCc1nc(-c2ccc(OC)cc2)no1 ZINC000058210581 556772282 /nfs/dbraw/zinc/77/22/82/556772282.db2.gz SYBWQLYSKVRZMG-LJQANCHMSA-N 1 3 429.565 2.552 50 0 IFAAHO CCC[NH+]1CCC(N2C[C@H](NCc3ccc(Cl)cc3)C[C@H]2C(=O)NCCOC)CC1 ZINC000020782877 519844405 /nfs/dbraw/zinc/84/44/05/519844405.db2.gz HSDALXSMKTVLCG-IRLDBZIGSA-N 1 3 437.028 2.510 50 0 IFAAHO COc1ccc(CN(C)Cc2ccc(C)o2)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1 ZINC000020541341 524006328 /nfs/dbraw/zinc/00/63/28/524006328.db2.gz YWTBWPNFDKRTRW-OAQYLSRUSA-N 1 3 431.577 2.606 50 0 IFAAHO COc1ccc(CN(C)Cc2ccc(C)o2)cc1OC[C@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020541341 524006333 /nfs/dbraw/zinc/00/63/33/524006333.db2.gz YWTBWPNFDKRTRW-OAQYLSRUSA-N 1 3 431.577 2.606 50 0 IFAAHO COc1cc(C[NH2+]CCCc2ccccc2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000011880035 556372162 /nfs/dbraw/zinc/37/21/62/556372162.db2.gz SVMIDUTXLNTSKV-HSZRJFAPSA-N 1 3 428.573 2.614 50 0 IFAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)CCN1CCCCO1 ZINC000014961398 556464172 /nfs/dbraw/zinc/46/41/72/556464172.db2.gz TTXRMXLUZCZXSI-NRFANRHFSA-N 1 3 434.600 2.845 50 0 IFAAHO CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)CCc1nc(-c2ccc(OC)cc2)no1 ZINC000058210582 556772369 /nfs/dbraw/zinc/77/23/69/556772369.db2.gz SYBWQLYSKVRZMG-IBGZPJMESA-N 1 3 429.565 2.552 50 0 IFAAHO CC[N@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)CCc1nc(-c2ccc(OC)cc2)no1 ZINC000058210582 556772372 /nfs/dbraw/zinc/77/23/72/556772372.db2.gz SYBWQLYSKVRZMG-IBGZPJMESA-N 1 3 429.565 2.552 50 0 IFAAHO CN(C)CCNC(=O)c1ccc(OC2CC[NH+](CCCn3cccn3)CC2)c(Cl)c1 ZINC000015074824 521785876 /nfs/dbraw/zinc/78/58/76/521785876.db2.gz IXDHSSNKEVFGBI-UHFFFAOYSA-N 1 3 433.984 2.761 50 0 IFAAHO COc1cc(CN2CCC(CCNC(C)=O)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000012298696 522368840 /nfs/dbraw/zinc/36/88/40/522368840.db2.gz CPCCQHKRKCDYOA-JOCHJYFZSA-N 1 3 435.609 2.513 50 0 IFAAHO COc1cc(CN2CCC(CCNC(C)=O)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000012298696 522368851 /nfs/dbraw/zinc/36/88/51/522368851.db2.gz CPCCQHKRKCDYOA-JOCHJYFZSA-N 1 3 435.609 2.513 50 0 IFAAHO COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CC[NH+](CCC(C)C)CC3)cc1 ZINC000014533693 556422248 /nfs/dbraw/zinc/42/22/48/556422248.db2.gz XNVVQPGNAJBDDK-UHFFFAOYSA-N 1 3 444.620 2.944 50 0 IFAAHO C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@H]3CCSC3)CC2)C1=O ZINC000014748943 556442479 /nfs/dbraw/zinc/44/24/79/556442479.db2.gz WACWFIHMQPBURD-NRFANRHFSA-N 1 3 444.645 2.785 50 0 IFAAHO O=C(CN1CCC(C[NH+]2CCOCC2)CC1)NC[C@@H](c1ccccc1Cl)N1CCCC1 ZINC000062581715 556837866 /nfs/dbraw/zinc/83/78/66/556837866.db2.gz RZSOWJKLDOUWFP-QHCPKHFHSA-N 1 3 449.039 2.637 50 0 IFAAHO COC(=O)c1ccc(N2C(=O)C[C@H](NCC3CC[NH+](Cc4cccs4)CC3)C2=O)cc1 ZINC000100218641 557248460 /nfs/dbraw/zinc/24/84/60/557248460.db2.gz ZTJHDDTUFVYKCV-FQEVSTJZSA-N 1 3 441.553 2.668 50 0 IFAAHO O[C@@H](CNCc1ccccc1)COc1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000009144807 569507355 /nfs/dbraw/zinc/50/73/55/569507355.db2.gz SPDPKQTVSTWZBZ-ZEQRLZLVSA-N 1 3 436.552 2.746 50 0 IFAAHO