smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000022938240 561760895 /nfs/dbraw/zinc/76/08/95/561760895.db2.gz SWMJHZDPPZYMMV-DOADOZAASA-N 1 2 507.657 0.036 1 30 KCEFLO C=CCS[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC[NH+]1CCOCC1 ZINC000025990336 561764577 /nfs/dbraw/zinc/76/45/77/561764577.db2.gz DORMUSOHCBZVOD-DDWAFBAVSA-N 1 2 753.001 0.780 1 30 KCEFLO C=CCS[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC[NH+]1CCOCC1 ZINC000025990343 561764588 /nfs/dbraw/zinc/76/45/88/561764588.db2.gz DORMUSOHCBZVOD-WYODCFETSA-N 1 2 753.001 0.780 1 30 KCEFLO CC(C)(C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000026388863 561785192 /nfs/dbraw/zinc/78/51/92/561785192.db2.gz SHPJZFRGYYTFJF-YSTOQKLRSA-N 1 2 542.724 0.205 1 30 KCEFLO CN(C)C(=O)CC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)C(C)(C)C)C(=O)[O-] ZINC000026393135 561786246 /nfs/dbraw/zinc/78/62/46/561786246.db2.gz FPGQOPQFYFPTBS-XWSHUIEDSA-N 1 2 535.711 0.639 1 30 KCEFLO CC(C)(C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000026470631 561790461 /nfs/dbraw/zinc/79/04/61/561790461.db2.gz SWMJHZDPPZYMMV-FTEYMNFISA-N 1 2 507.657 0.036 1 30 KCEFLO CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3cccc[nH+]3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000026578341 561803141 /nfs/dbraw/zinc/80/31/41/561803141.db2.gz XXFBTFIKJHSTBV-ZRBLBEILSA-N 1 2 603.721 0.805 1 30 KCEFLO CC(C)C[C@H](NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)C[NH2+]1)C(=O)N[C@@H](CCS)C(N)=O ZINC000026750583 561819592 /nfs/dbraw/zinc/81/95/92/561819592.db2.gz LBVROEJSZXKQHD-IIZANFQQSA-N 1 2 708.882 0.543 1 30 KCEFLO CC(C)C[C@H](NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)C[NH2+]1)C(=O)N[C@@H](CCS)C(N)=O ZINC000026817425 561820535 /nfs/dbraw/zinc/82/05/35/561820535.db2.gz MHQNXQXZNOPYFE-BJNPORTCSA-N 1 2 696.871 0.210 1 30 KCEFLO CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(=[NH2+])NS(C)(=O)=O)[C@H](C(C)C)N(O)C=O ZINC000027423291 561857947 /nfs/dbraw/zinc/85/79/47/561857947.db2.gz MQLHBSAEUUVJRX-BDXSIMOUSA-N 1 2 561.731 0.991 1 30 KCEFLO CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N(O)C=O ZINC000027427012 561858524 /nfs/dbraw/zinc/85/85/24/561858524.db2.gz YBQLENDMILTZBB-IKGGRYGDSA-N 1 2 547.704 0.745 1 30 KCEFLO CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(=[NH2+])NS(C)(=O)=O)[C@H](C)N(O)C=O ZINC000027427205 561858675 /nfs/dbraw/zinc/85/86/75/561858675.db2.gz QUEIBYWBRFSDLX-QXSJWSMHSA-N 1 2 533.677 0.355 1 30 KCEFLO CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O ZINC000027436845 561860213 /nfs/dbraw/zinc/86/02/13/561860213.db2.gz ZLIOUDYFRDHHSM-IKGGRYGDSA-N 1 2 547.704 0.889 1 30 KCEFLO NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000028523130 561929848 /nfs/dbraw/zinc/92/98/48/561929848.db2.gz AGWIDJSTPXEQIF-UHFFFAOYSA-N 1 2 513.667 0.842 1 30 KCEFLO CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)[NH2+]CCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)NC#N)NC1=O ZINC000028823464 561968259 /nfs/dbraw/zinc/96/82/59/561968259.db2.gz MWJWEERXCDHPDT-RMTZWNOUSA-N 1 2 611.147 0.993 1 30 KCEFLO COC[C@H]1OC(=O)C(C[N@@H+](C)C[C@@H](O)CO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134002 562003806 /nfs/dbraw/zinc/00/38/06/562003806.db2.gz FMJRGRDZLSKVGR-HIMRNPBOSA-N 1 2 535.590 0.537 1 30 KCEFLO COC[C@H]1OC(=O)C(C[N@H+](C)C[C@@H](O)CO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134002 562003805 /nfs/dbraw/zinc/00/38/05/562003805.db2.gz FMJRGRDZLSKVGR-HIMRNPBOSA-N 1 2 535.590 0.537 1 30 KCEFLO COC[C@H]1OC(=O)C(C[N@@H+](C)C[C@H](O)CO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134003 562003789 /nfs/dbraw/zinc/00/37/89/562003789.db2.gz FMJRGRDZLSKVGR-RYPYJERJSA-N 1 2 535.590 0.537 1 30 KCEFLO COC[C@H]1OC(=O)C(C[N@H+](C)C[C@H](O)CO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134003 562003788 /nfs/dbraw/zinc/00/37/88/562003788.db2.gz FMJRGRDZLSKVGR-RYPYJERJSA-N 1 2 535.590 0.537 1 30 KCEFLO COC[C@H]1OC(=O)C(C[NH+](CCO)CCO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134044 562003752 /nfs/dbraw/zinc/00/37/52/562003752.db2.gz NOQHTKIAYNHEKU-DROVPKGLSA-N 1 2 535.590 0.539 1 30 KCEFLO C=CCOC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1COC(c2ccccc2)=N1 ZINC000049767919 562677791 /nfs/dbraw/zinc/67/77/91/562677791.db2.gz VKIOBOKYAYEJPR-SDHOMARFSA-N 1 2 572.622 0.856 1 30 KCEFLO C=CCOC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1COC(c2ccccc2)=N1 ZINC000049767919 562677790 /nfs/dbraw/zinc/67/77/90/562677790.db2.gz VKIOBOKYAYEJPR-SDHOMARFSA-N 1 2 572.622 0.856 1 30 KCEFLO C=CCOC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1COC(c2ccccc2)=N1 ZINC000049767921 562677779 /nfs/dbraw/zinc/67/77/79/562677779.db2.gz VKIOBOKYAYEJPR-CCDWMCETSA-N 1 2 572.622 0.856 1 30 KCEFLO C=CCOC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1COC(c2ccccc2)=N1 ZINC000049767921 562677778 /nfs/dbraw/zinc/67/77/78/562677778.db2.gz VKIOBOKYAYEJPR-CCDWMCETSA-N 1 2 572.622 0.856 1 30 KCEFLO COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=[NH+]\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2 ZINC000049807648 562686446 /nfs/dbraw/zinc/68/64/46/562686446.db2.gz OXFMTURCMJXJOI-XKKHQZTASA-N 1 2 513.503 0.021 1 30 KCEFLO CN1CC(=O)N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C1=O ZINC000058583859 562700161 /nfs/dbraw/zinc/70/01/61/562700161.db2.gz WSZUTSURXSTKCG-QRGVSUATSA-N 1 2 690.871 0.899 1 30 KCEFLO C[NH2+]Cc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@@H]1C3 ZINC000071294988 562717028 /nfs/dbraw/zinc/71/70/28/562717028.db2.gz SMDMPFOHDHXIGJ-VJVKVBQESA-N 1 2 507.543 0.993 1 30 KCEFLO CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C ZINC000073198627 562735718 /nfs/dbraw/zinc/73/57/18/562735718.db2.gz FAFKHKDMLVSDPG-KPQYALRZSA-N 1 2 504.632 0.757 1 30 KCEFLO CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C ZINC000073198627 562735717 /nfs/dbraw/zinc/73/57/17/562735717.db2.gz FAFKHKDMLVSDPG-KPQYALRZSA-N 1 2 504.632 0.757 1 30 KCEFLO CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C)[C@@H](C)O ZINC000082152665 562740113 /nfs/dbraw/zinc/74/01/13/562740113.db2.gz ZECWIGXEKGOONP-YPKJBDGSSA-N 1 2 534.658 0.117 1 30 KCEFLO CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C)[C@@H](C)O ZINC000082152665 562740112 /nfs/dbraw/zinc/74/01/12/562740112.db2.gz ZECWIGXEKGOONP-YPKJBDGSSA-N 1 2 534.658 0.117 1 30 KCEFLO C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CC[NH+](C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540250 562755623 /nfs/dbraw/zinc/75/56/23/562755623.db2.gz PRGFSIVIFNFQPE-YDPTYEFTSA-N 1 2 769.957 0.640 1 30 KCEFLO C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CC[NH+](C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540251 562755604 /nfs/dbraw/zinc/75/56/04/562755604.db2.gz PRGFSIVIFNFQPE-RTNMLALUSA-N 1 2 769.957 0.640 1 30 KCEFLO CC(=O)OC[C@H]1O[C@@H](NC(=S)N/[NH+]=C/c2ccc(N(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095583399 562772937 /nfs/dbraw/zinc/77/29/37/562772937.db2.gz DGOPUONROFXGQB-OPAZEZRRSA-N 1 2 552.606 0.634 1 30 KCEFLO C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CC[NH+](C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095611887 562785110 /nfs/dbraw/zinc/78/51/10/562785110.db2.gz YIJIVLJRFZJKEV-CHQNGUEUSA-N 1 2 767.941 0.848 1 30 KCEFLO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c[nH+]c(CCNC(C)=O)c4)nc3)NC(=O)NC1=O)C2 ZINC000096173592 562791454 /nfs/dbraw/zinc/79/14/54/562791454.db2.gz RCABBFQFVTXYOF-HHHXNRCGSA-N 1 2 527.541 0.540 1 30 KCEFLO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CC[NH+](C)CC4)ccc3OC)NC(=O)NC1=O)C2 ZINC000096173636 562791514 /nfs/dbraw/zinc/79/15/14/562791514.db2.gz LSNWVSIFUCSPGI-HHHXNRCGSA-N 1 2 532.557 0.072 1 30 KCEFLO CCN1CC[NH+]([C@@H](CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1 ZINC000096173754 562791497 /nfs/dbraw/zinc/79/14/97/562791497.db2.gz ANMLNJVXFBSDMU-ABYGYWHVSA-N 1 2 531.613 0.952 1 30 KCEFLO CCN1CC[NH+]([C@H](CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1 ZINC000096173755 562791511 /nfs/dbraw/zinc/79/15/11/562791511.db2.gz ANMLNJVXFBSDMU-VAVYLYDRSA-N 1 2 531.613 0.952 1 30 KCEFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(=[NH2+])NC#N ZINC000098084045 562805590 /nfs/dbraw/zinc/80/55/90/562805590.db2.gz RVSUIHKVQAZZGT-NHCUHLMSSA-N 1 2 590.645 0.769 1 30 KCEFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(=[NH2+])NC#N ZINC000098084046 562805603 /nfs/dbraw/zinc/80/56/03/562805603.db2.gz RVSUIHKVQAZZGT-OYRHEFFESA-N 1 2 590.645 0.769 1 30 KCEFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(=[NH2+])NC#N ZINC000098084047 562805586 /nfs/dbraw/zinc/80/55/86/562805586.db2.gz RVSUIHKVQAZZGT-SFTDATJTSA-N 1 2 590.645 0.769 1 30 KCEFLO CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000100786016 562807909 /nfs/dbraw/zinc/80/79/09/562807909.db2.gz ZLXLTUCXNOYTGM-PFJZLKBLSA-N 1 2 619.675 0.758 1 30 KCEFLO CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000100786019 562807924 /nfs/dbraw/zinc/80/79/24/562807924.db2.gz ZLXLTUCXNOYTGM-HDTGOLNFSA-N 1 2 619.675 0.758 1 30 KCEFLO CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000100786020 562807894 /nfs/dbraw/zinc/80/78/94/562807894.db2.gz ZLXLTUCXNOYTGM-MKJHNGLVSA-N 1 2 619.675 0.758 1 30 KCEFLO CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000100786025 562807883 /nfs/dbraw/zinc/80/78/83/562807883.db2.gz ZLXLTUCXNOYTGM-XAGJCVETSA-N 1 2 619.675 0.758 1 30 KCEFLO C=CCOC(=O)NC[C@@H]([NH3+])C(=O)[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000100911678 562808533 /nfs/dbraw/zinc/80/85/33/562808533.db2.gz AWGBBPLIXSJJSK-WIYYLYMNSA-N 1 2 564.573 0.297 1 30 KCEFLO C=CCOC(=O)NC[C@H]([NH3+])C(=O)[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000100911686 562808530 /nfs/dbraw/zinc/80/85/30/562808530.db2.gz AWGBBPLIXSJJSK-GHTZIAJQSA-N 1 2 564.573 0.297 1 30 KCEFLO CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000101033455 562808724 /nfs/dbraw/zinc/80/87/24/562808724.db2.gz CXGBKGIROPIGRV-WOTXACPJSA-N 1 2 585.658 0.467 1 30 KCEFLO CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000101033456 562808745 /nfs/dbraw/zinc/80/87/45/562808745.db2.gz CXGBKGIROPIGRV-UAGKTBOXSA-N 1 2 585.658 0.467 1 30 KCEFLO CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000101033458 562808735 /nfs/dbraw/zinc/80/87/35/562808735.db2.gz CXGBKGIROPIGRV-OKYWTRNGSA-N 1 2 585.658 0.467 1 30 KCEFLO CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000101033462 562808756 /nfs/dbraw/zinc/80/87/56/562808756.db2.gz CXGBKGIROPIGRV-AXFQPOKPSA-N 1 2 585.658 0.467 1 30 KCEFLO CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000101194771 562809942 /nfs/dbraw/zinc/80/99/42/562809942.db2.gz IZXNXXVPIUYJOZ-WOTXACPJSA-N 1 2 585.658 0.515 1 30 KCEFLO CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000101194774 562809944 /nfs/dbraw/zinc/80/99/44/562809944.db2.gz IZXNXXVPIUYJOZ-UAGKTBOXSA-N 1 2 585.658 0.515 1 30 KCEFLO CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000101194776 562809972 /nfs/dbraw/zinc/80/99/72/562809972.db2.gz IZXNXXVPIUYJOZ-OKYWTRNGSA-N 1 2 585.658 0.515 1 30 KCEFLO CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000101194779 562809962 /nfs/dbraw/zinc/80/99/62/562809962.db2.gz IZXNXXVPIUYJOZ-AXFQPOKPSA-N 1 2 585.658 0.515 1 30 KCEFLO CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000102183709 562812885 /nfs/dbraw/zinc/81/28/85/562812885.db2.gz AHWJFOBIFLXSRE-QFBSOPCBSA-N 1 2 571.631 0.125 1 30 KCEFLO CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000102183712 562812891 /nfs/dbraw/zinc/81/28/91/562812891.db2.gz AHWJFOBIFLXSRE-PDDXMOBTSA-N 1 2 571.631 0.125 1 30 KCEFLO CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000102183715 562812897 /nfs/dbraw/zinc/81/28/97/562812897.db2.gz AHWJFOBIFLXSRE-ACEWQDKFSA-N 1 2 571.631 0.125 1 30 KCEFLO CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000102183716 562812889 /nfs/dbraw/zinc/81/28/89/562812889.db2.gz AHWJFOBIFLXSRE-ZJCNWGJPSA-N 1 2 571.631 0.125 1 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000072119029 562723765 /nfs/dbraw/zinc/72/37/65/562723765.db2.gz XAGWHXZIEADZLB-XDIPAPSNSA-N 1 2 701.830 0.195 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)[nH+]1 ZINC000072119029 562723764 /nfs/dbraw/zinc/72/37/64/562723764.db2.gz XAGWHXZIEADZLB-XDIPAPSNSA-N 1 2 701.830 0.195 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H]([NH3+])[C@H](C)CC)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000072119030 562723745 /nfs/dbraw/zinc/72/37/45/562723745.db2.gz XAGWHXZIEADZLB-MAARLIENSA-N 1 2 701.830 0.195 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H]([NH3+])[C@H](C)CC)nn3)CC2)[nH+]1 ZINC000072119030 562723744 /nfs/dbraw/zinc/72/37/44/562723744.db2.gz XAGWHXZIEADZLB-MAARLIENSA-N 1 2 701.830 0.195 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H]([NH3+])Cc4ccc(O)cc4)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000095546063 562758313 /nfs/dbraw/zinc/75/83/13/562758313.db2.gz BUIQHGOBHOZNKS-DGPALRBDSA-N 1 2 751.846 0.097 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H]([NH3+])Cc4ccc(O)cc4)nn3)CC2)[nH+]1 ZINC000095546063 562758312 /nfs/dbraw/zinc/75/83/12/562758312.db2.gz BUIQHGOBHOZNKS-DGPALRBDSA-N 1 2 751.846 0.097 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H]([NH3+])Cc4ccc(O)cc4)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000095546064 562758319 /nfs/dbraw/zinc/75/83/19/562758319.db2.gz BUIQHGOBHOZNKS-JDXGNMNLSA-N 1 2 751.846 0.097 3 30 KCEFLO C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H]([NH3+])Cc4ccc(O)cc4)nn3)CC2)[nH+]1 ZINC000095546064 562758318 /nfs/dbraw/zinc/75/83/18/562758318.db2.gz BUIQHGOBHOZNKS-JDXGNMNLSA-N 1 2 751.846 0.097 3 30 KCEFLO