smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CC[NH+](C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000003920241 552422280 /nfs/dbraw/zinc/42/22/80/552422280.db2.gz VVFDMWZLBPUKTD-UYGSHGSRSA-N 1 0 695.850 1.637 40 0 in-man KDABRO C[NH2+][C@@H](C)C(=O)N1CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)N[C@@H](C(=O)OC)C(C)C ZINC000004151705 552443410 /nfs/dbraw/zinc/44/34/10/552443410.db2.gz XFRWLCUWEXHHIV-OYSPMZIOSA-N 1 0 550.600 1.265 40 0 biogenic,in-vitro KDABRO COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)[C@H]1CCC[NH2+]1)C(C)C ZINC000004151706 291710441 /nfs/dbraw/zinc/71/04/41/291710441.db2.gz SOQOEDLNZTYBDQ-OJAHFUOMSA-N 1 0 562.611 1.409 40 0 biogenic,in-vitro KDABRO Cc1nc(C(=O)N2CC[C@H](NC(=O)C3CC[NH2+]CC3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)cs1 ZINC000004221702 291724608 /nfs/dbraw/zinc/72/46/08/291724608.db2.gz JMARCCAIMIUHHJ-KWOQKUFVSA-N 1 0 565.700 1.235 40 0 biogenic,in-vitro KDABRO NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)[C@H]1CCC[NH2+]1 ZINC000004221919 291725718 /nfs/dbraw/zinc/72/57/18/291725718.db2.gz XEDBBXGCKAWUIS-BJESRGMDSA-N 1 0 530.645 1.999 40 0 biogenic,in-vitro KDABRO COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000004277795 291710137 /nfs/dbraw/zinc/71/01/37/291710137.db2.gz HMGZQKRTMAABPP-DQEYMECFSA-N 1 0 554.619 1.387 40 0 biogenic,in-vitro KDABRO NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000004277870 291725709 /nfs/dbraw/zinc/72/57/09/291725709.db2.gz ASZTZPDEZQFHBY-GOTSBHOMSA-N 1 0 512.655 1.671 40 0 biogenic,in-vitro KDABRO Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 ZINC000004534275 552464176 /nfs/dbraw/zinc/46/41/76/552464176.db2.gz JLKJMNJZJBEYLQ-UBFVSLLYSA-N 1 0 665.748 1.401 40 0 KDABRO CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577549 552468745 /nfs/dbraw/zinc/46/87/45/552468745.db2.gz AMVPQXWWHXMIJM-FFYRRMKRSA-N 1 0 659.784 1.885 40 0 KDABRO CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577550 552468699 /nfs/dbraw/zinc/46/86/99/552468699.db2.gz AMVPQXWWHXMIJM-QWZKXEKUSA-N 1 0 659.784 1.885 40 0 KDABRO CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577552 552468740 /nfs/dbraw/zinc/46/87/40/552468740.db2.gz AMVPQXWWHXMIJM-UHJWFULKSA-N 1 0 659.784 1.885 40 0 KDABRO NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1cccs1 ZINC000005413406 552501458 /nfs/dbraw/zinc/50/14/58/552501458.db2.gz OEGMVYCOUHVSQM-VQTJNVASSA-N 1 0 503.669 1.341 40 0 biogenic,in-vitro KDABRO NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000005413420 291725981 /nfs/dbraw/zinc/72/59/81/291725981.db2.gz HDMKUUIQVQQSIE-XZOQPEGZSA-N 1 0 515.630 1.419 40 0 biogenic,in-vitro KDABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193101 552565190 /nfs/dbraw/zinc/56/51/90/552565190.db2.gz PAGKLYPLPSRUDY-UHFFFAOYSA-N 1 0 503.669 1.997 40 0 KDABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN1CCOCC1 ZINC000006193395 552565382 /nfs/dbraw/zinc/56/53/82/552565382.db2.gz SHBJQNDDDGUWTJ-UHFFFAOYSA-N 1 0 503.669 1.997 40 0 KDABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN1CCOCC1 ZINC000006198451 552570218 /nfs/dbraw/zinc/57/02/18/552570218.db2.gz IOEJRNVQUIMANA-UHFFFAOYSA-N 1 0 503.669 1.650 40 0 KDABRO CC[NH+](CC)CCNC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1 ZINC000006511868 552597477 /nfs/dbraw/zinc/59/74/77/552597477.db2.gz YAQKKPAGOYYBGW-IDFBPUONSA-N 1 0 596.630 1.229 40 0 KDABRO CC[NH+](CC)CCNC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000006511870 552597524 /nfs/dbraw/zinc/59/75/24/552597524.db2.gz YAQKKPAGOYYBGW-QXQSRQBGSA-N 1 0 596.630 1.229 40 0 KDABRO CC[NH+](CC)CCNC(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1 ZINC000006511871 552597509 /nfs/dbraw/zinc/59/75/09/552597509.db2.gz YAQKKPAGOYYBGW-HWRPZNHGSA-N 1 0 596.630 1.229 40 0 KDABRO CC[NH+](CC)CCNC(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000006511872 552597461 /nfs/dbraw/zinc/59/74/61/552597461.db2.gz YAQKKPAGOYYBGW-BKVOUIBNSA-N 1 0 596.630 1.229 40 0 KDABRO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006631990 552971888 /nfs/dbraw/zinc/97/18/88/552971888.db2.gz BBLHYOJGXPTSMN-PHYRLJMMSA-N 1 0 568.671 1.862 40 0 KDABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006632007 552971905 /nfs/dbraw/zinc/97/19/05/552971905.db2.gz BBLHYOJGXPTSMN-MBPYSEENSA-N 1 0 568.671 1.862 40 0 KDABRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006821399 552972998 /nfs/dbraw/zinc/97/29/98/552972998.db2.gz BBLHYOJGXPTSMN-GGHZGINBSA-N 1 0 568.671 1.862 40 0 KDABRO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006821418 552973068 /nfs/dbraw/zinc/97/30/68/552973068.db2.gz BBLHYOJGXPTSMN-VETGKBFTSA-N 1 0 568.671 1.862 40 0 KDABRO C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CC[NH+](C)C)CS[C@@H]2[C@@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000011616282 553339515 /nfs/dbraw/zinc/33/95/15/553339515.db2.gz VVFDMWZLBPUKTD-RWAHWCJQSA-N 1 0 695.850 1.637 40 0 KDABRO C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CC[NH+](C)C)CS[C@H]2[C@@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000011616284 553339564 /nfs/dbraw/zinc/33/95/64/553339564.db2.gz VVFDMWZLBPUKTD-RSDPBLMXSA-N 1 0 695.850 1.637 40 0 KDABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NCCN1CCOCC1 ZINC000012482846 291727870 /nfs/dbraw/zinc/72/78/70/291727870.db2.gz WQIFJIGKGJVEEY-ZEQRLZLVSA-N 1 0 510.683 1.604 40 0 biogenic,in-vitro KDABRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 ZINC000013513700 553468082 /nfs/dbraw/zinc/46/80/82/553468082.db2.gz OBVFYQDPLCCEJQ-OAQYLSRUSA-N 1 0 509.636 1.844 40 0 KDABRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 ZINC000013513703 553468097 /nfs/dbraw/zinc/46/80/97/553468097.db2.gz OBVFYQDPLCCEJQ-NRFANRHFSA-N 1 0 509.636 1.844 40 0 KDABRO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCCC[N@@H+]12)N1CCOCC1 ZINC000014944818 553521945 /nfs/dbraw/zinc/52/19/45/553521945.db2.gz FNNKSNDAVJMNBK-DBBYKEMSSA-N 1 0 514.582 1.761 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817800 553618816 /nfs/dbraw/zinc/61/88/16/553618816.db2.gz REPQWFAWIFYBPR-DNQXCXABSA-N 1 0 524.574 1.957 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817801 553618800 /nfs/dbraw/zinc/61/88/00/553618800.db2.gz REPQWFAWIFYBPR-BJKOFHAPSA-N 1 0 524.574 1.957 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817802 193887035 /nfs/dbraw/zinc/88/70/35/193887035.db2.gz REPQWFAWIFYBPR-RPWUZVMVSA-N 1 0 524.574 1.957 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817804 553618859 /nfs/dbraw/zinc/61/88/59/553618859.db2.gz REPQWFAWIFYBPR-ZEQRLZLVSA-N 1 0 524.574 1.957 40 0 KDABRO CN1C(=O)C(Cc2ccc3c(c2)OCO3)(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C1=S ZINC000020112016 553694231 /nfs/dbraw/zinc/69/42/31/553694231.db2.gz OWXRIQCFUZEGMS-MSOLQXFVSA-N 1 0 508.600 1.441 40 0 KDABRO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1 ZINC000020112910 553694841 /nfs/dbraw/zinc/69/48/41/553694841.db2.gz NPQREWVOCRVFGJ-MJGOQNOKSA-N 1 0 508.575 1.564 40 0 KDABRO NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)NC1CCCCC1 ZINC000020467424 291725703 /nfs/dbraw/zinc/72/57/03/291725703.db2.gz CCELBRNHGCLNMJ-XZOQPEGZSA-N 1 0 518.703 1.482 40 0 biogenic,in-vitro KDABRO C[NH+]1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1 ZINC000020495543 553667630 /nfs/dbraw/zinc/66/76/30/553667630.db2.gz ATXCGLZPOYICHB-UHFFFAOYSA-N 1 0 501.491 1.745 40 0 KDABRO C[NH+]1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1 ZINC000022521652 553744227 /nfs/dbraw/zinc/74/42/27/553744227.db2.gz GKLKBPNBGYKLQB-UHFFFAOYSA-N 1 0 501.491 1.745 40 0 KDABRO COc1ccc(OC)c(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022829531 553754385 /nfs/dbraw/zinc/75/43/85/553754385.db2.gz RDYASOILULHPBU-UHFFFAOYSA-N 1 0 504.653 1.961 40 0 KDABRO COc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000022829535 553754496 /nfs/dbraw/zinc/75/44/96/553754496.db2.gz VBBVYNJLYWBXRF-UHFFFAOYSA-N 1 0 504.653 1.961 40 0 KDABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(F)cc2)cc1OC ZINC000022829725 553754347 /nfs/dbraw/zinc/75/43/47/553754347.db2.gz RYOBTJBRJDUEGE-UHFFFAOYSA-N 1 0 508.616 1.792 40 0 KDABRO COc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000022933434 553767750 /nfs/dbraw/zinc/76/77/50/553767750.db2.gz ILXDGILHYFITLD-UHFFFAOYSA-N 1 0 504.653 1.961 40 0 KDABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000022933852 553767683 /nfs/dbraw/zinc/76/76/83/553767683.db2.gz KGQJFKIYYUCMBW-UHFFFAOYSA-N 1 0 506.600 1.546 40 0 KDABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(C)cc2)cc1OC ZINC000022934790 553767713 /nfs/dbraw/zinc/76/77/13/553767713.db2.gz MIEHOALDUWGBTL-UHFFFAOYSA-N 1 0 504.653 1.961 40 0 KDABRO CC[N@@H+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000029748943 553850483 /nfs/dbraw/zinc/85/04/83/553850483.db2.gz NNDHDYDFEDRMGH-IUQDZDMUSA-N 1 0 586.726 1.718 40 0 in-vitro KDABRO CC[N@@H+]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2OC)[C@@H]14 ZINC000030726628 553855722 /nfs/dbraw/zinc/85/57/22/553855722.db2.gz DTTPWCNKTMQMTE-TYNNPWLESA-N 1 0 507.624 1.350 40 0 biogenic,in-vitro KDABRO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]1CCCC[N@@H+]12)N1CCOCC1 ZINC000033821718 553974392 /nfs/dbraw/zinc/97/43/92/553974392.db2.gz FNNKSNDAVJMNBK-KIZPDCLMSA-N 1 0 514.582 1.761 40 0 KDABRO COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4ccccn4)CC2)[N@@H+]3C)cc1 ZINC000035442490 554054865 /nfs/dbraw/zinc/05/48/65/554054865.db2.gz VLARLUFCBZMUML-LLGBQNBKSA-N 1 0 506.651 1.592 40 0 biogenic,in-vitro KDABRO CC[N@@H+]1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000042834094 554296844 /nfs/dbraw/zinc/29/68/44/554296844.db2.gz VSUODASNSRJNCP-FPKFFUFFSA-N 1 0 542.673 1.845 40 0 biogenic,in-vitro KDABRO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)OCc3ccccc3)ccc12 ZINC000049733921 554324952 /nfs/dbraw/zinc/32/49/52/554324952.db2.gz NFIKTSWJXJTUBZ-ZEQRLZLVSA-N 1 0 619.679 1.705 40 0 KDABRO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@H+](C)C2)[C@@H](O)[C@@H]6OC ZINC000049792015 554326220 /nfs/dbraw/zinc/32/62/20/554326220.db2.gz FIDOCHXHMJHKRW-FBYRGYIKSA-N 1 0 615.720 1.287 40 0 biogenic,in-vitro KDABRO C[N@@H+]1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000053059288 554329788 /nfs/dbraw/zinc/32/97/88/554329788.db2.gz XCGSFFUVFURLIX-RGHLWBTQSA-N 1 0 581.673 1.991 40 0 in-vitro KDABRO C[N@@H+]1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000057681180 554364355 /nfs/dbraw/zinc/36/43/55/554364355.db2.gz XCGSFFUVFURLIX-JNMFHSRASA-N 1 0 581.673 1.991 40 0 in-vitro KDABRO C[N@@H+]1C[C@@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000057681181 554364428 /nfs/dbraw/zinc/36/44/28/554364428.db2.gz XCGSFFUVFURLIX-RXNMCMJSSA-N 1 0 581.673 1.991 40 0 in-vitro KDABRO C[N@@H+]1C[C@@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000057681183 554364667 /nfs/dbraw/zinc/36/46/67/554364667.db2.gz XCGSFFUVFURLIX-GWOROFTFSA-N 1 0 581.673 1.991 40 0 in-vitro KDABRO Cn1ccnc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(C)c3)n(C)c2)n(C)c1 ZINC000058649691 554364975 /nfs/dbraw/zinc/36/49/75/554364975.db2.gz NCFLEKZHRQALKT-UHFFFAOYSA-N 1 0 647.741 1.380 40 0 in-vitro KDABRO C(=C/c1sc(N2CCOCC2)nc1N1CCOCC1)\C=C1/SC(=[N+]2CCOCC2)N=C1N1CCOCC1 ZINC000059608411 554411050 /nfs/dbraw/zinc/41/10/50/554411050.db2.gz YXQWHSLEJLEWBS-UHFFFAOYSA-N 1 0 547.727 1.590 40 0 KDABRO COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870827 1066416228 /nfs/dbraw/zinc/41/62/28/1066416228.db2.gz ZTDVFYLELOANIE-USWKJHDZSA-N 1 0 512.676 1.965 40 0 biogenic,in-vitro KDABRO NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)C1CCCCC1 ZINC000067902396 291725337 /nfs/dbraw/zinc/72/53/37/291725337.db2.gz DRTFXAXCCJNSGS-JWQCQUIFSA-N 1 0 536.677 1.300 40 0 biogenic,in-vitro KDABRO NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000067902401 554535539 /nfs/dbraw/zinc/53/55/39/554535539.db2.gz AQRBISZDVQXUPY-JWQCQUIFSA-N 1 0 548.619 1.172 40 0 biogenic,in-vitro KDABRO CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000067924193 554538155 /nfs/dbraw/zinc/53/81/55/554538155.db2.gz LLEMSCWAKNQHHA-IWXJPZPUSA-N 1 0 659.773 1.686 40 0 biogenic,in-vitro KDABRO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)c(OC)c1OC ZINC000070670033 553600030 /nfs/dbraw/zinc/60/00/30/553600030.db2.gz UZZQNHQHEZLKKC-MJGOQNOKSA-N 1 0 554.669 1.738 40 0 KDABRO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)ccc12 ZINC000071788383 553638645 /nfs/dbraw/zinc/63/86/45/553638645.db2.gz PDUGCIODBWSTTA-NVQXNPDNSA-N 1 0 591.669 1.359 40 0 KDABRO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12 ZINC000071788384 553638659 /nfs/dbraw/zinc/63/86/59/553638659.db2.gz DLAQYOHJZUTWDJ-SFTDATJTSA-N 1 0 601.705 1.844 40 0 KDABRO COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000071788392 553638828 /nfs/dbraw/zinc/63/88/28/553638828.db2.gz PCABJSJDUSQDNF-MZBJOSPHSA-N 1 0 635.718 1.839 40 0 KDABRO Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 ZINC000071788395 553638853 /nfs/dbraw/zinc/63/88/53/553638853.db2.gz DENHHFBQLLZEME-DQEYMECFSA-N 1 0 611.721 1.932 40 0 KDABRO C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131390 553642801 /nfs/dbraw/zinc/64/28/01/553642801.db2.gz AHRNWGXNCFKOII-URLNXVRLSA-N 1 0 599.688 1.400 40 0 in-vitro KDABRO C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131391 553642836 /nfs/dbraw/zinc/64/28/36/553642836.db2.gz AHRNWGXNCFKOII-QABMWQEJSA-N 1 0 599.688 1.400 40 0 in-vitro KDABRO C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131392 553642824 /nfs/dbraw/zinc/64/28/24/553642824.db2.gz AHRNWGXNCFKOII-HCXKXQSCSA-N 1 0 599.688 1.400 40 0 in-vitro KDABRO C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131393 553642774 /nfs/dbraw/zinc/64/27/74/553642774.db2.gz AHRNWGXNCFKOII-ZRWQJYFDSA-N 1 0 599.688 1.400 40 0 in-vitro KDABRO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@H+](C)C2)[C@@H](O)[C@H]6OC ZINC000077301157 553661056 /nfs/dbraw/zinc/66/10/56/553661056.db2.gz FIDOCHXHMJHKRW-GKVQVCCJSA-N 1 0 615.720 1.287 40 0 KDABRO CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H](OC(C)=O)[C@@]2(O)O[C@@]32C[C@H]3[C@@H]4C[N@H+]5C[C@@H](C)CC[C@H]5[C@@](C)(O)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@H]12 ZINC000079214498 553670752 /nfs/dbraw/zinc/67/07/52/553670752.db2.gz KDOHXSPHEMVVCM-QPTTVRMHSA-N 1 0 677.788 1.469 40 0 KDABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000079214513 553670723 /nfs/dbraw/zinc/67/07/23/553670723.db2.gz DHQFYEJMFMYGCV-VRSJZOOHSA-N 1 0 591.786 1.711 40 0 biogenic KDABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000079216635 553670774 /nfs/dbraw/zinc/67/07/74/553670774.db2.gz DHQFYEJMFMYGCV-OXAGXVSUSA-N 1 0 591.786 1.711 40 0 biogenic KDABRO CC(C)C[C@@H]1C(=O)NCC[C@H](NC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)NC1=O ZINC000082195399 553676119 /nfs/dbraw/zinc/67/61/19/553676119.db2.gz BUVMDQSPTWIZGE-HXBJCGEWSA-N 1 0 670.811 1.458 40 0 KDABRO CC(C)C[C@H]1C(=O)NCC[C@H](NC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)NC1=O ZINC000082195400 553676145 /nfs/dbraw/zinc/67/61/45/553676145.db2.gz BUVMDQSPTWIZGE-KVUXJRKHSA-N 1 0 670.811 1.458 40 0 KDABRO CC(C)C[C@@H]1C(=O)NCC[C@@H](NC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)NC1=O ZINC000082195402 553676160 /nfs/dbraw/zinc/67/61/60/553676160.db2.gz BUVMDQSPTWIZGE-NYDDOVQGSA-N 1 0 670.811 1.458 40 0 KDABRO CC(C)C[C@H]1C(=O)NCC[C@@H](NC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)NC1=O ZINC000082195404 553676195 /nfs/dbraw/zinc/67/61/95/553676195.db2.gz BUVMDQSPTWIZGE-SMPJQSMZSA-N 1 0 670.811 1.458 40 0 KDABRO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@H+](C)C2)[C@@H](O)[C@H]6OC ZINC000084669361 553677962 /nfs/dbraw/zinc/67/79/62/553677962.db2.gz FIDOCHXHMJHKRW-WXCXSEINSA-N 1 0 615.720 1.287 40 0 biogenic KDABRO CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC ZINC000084705226 553677990 /nfs/dbraw/zinc/67/79/90/553677990.db2.gz PHASMOUKYDUAOZ-YNOWHOKFSA-N 1 0 629.747 1.677 40 0 biogenic,in-vitro KDABRO CC[N@@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(C)=O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000085340884 553678296 /nfs/dbraw/zinc/67/82/96/553678296.db2.gz HRNMOJZLZGYPOJ-BJWNYVHPSA-N 1 0 521.651 1.644 40 0 biogenic,in-vitro KDABRO CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000085508937 553682532 /nfs/dbraw/zinc/68/25/32/553682532.db2.gz PHDZNMWTZQPAEW-IOZYTHHVSA-N 1 0 629.747 1.677 40 0 biogenic,in-vitro KDABRO CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000085537084 553682734 /nfs/dbraw/zinc/68/27/34/553682734.db2.gz NPJIOCBFOAHEDO-AVWFULIKSA-N 1 0 808.981 1.971 40 0 investigational KDABRO COC(=O)c1cc2c(cc1C(=O)OC)OCCOCCOCCOCC[NH+](CCNC(=O)OC(C)(C)C)CCOCCOCCOCCO2 ZINC000095101042 553700140 /nfs/dbraw/zinc/70/01/40/553700140.db2.gz MJUPYQPLYGOHMO-UHFFFAOYSA-N 1 0 702.795 1.957 40 0 KDABRO CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2OC(C)=O ZINC000095859735 553714162 /nfs/dbraw/zinc/71/41/62/553714162.db2.gz RIPYIJVYDYCPKW-NNSXUSQFSA-N 1 0 687.783 1.219 40 0 biogenic,in-vitro KDABRO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(Br)cc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000096306506 553749168 /nfs/dbraw/zinc/74/91/68/553749168.db2.gz ZQEJYGXGODIVAP-UHFFFAOYSA-N 1 0 515.412 1.991 40 0 KDABRO COC(=O)Cn1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306526 553749175 /nfs/dbraw/zinc/74/91/75/553749175.db2.gz BSPPWLMWVXMTHO-UHFFFAOYSA-N 1 0 516.602 1.514 40 0 KDABRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1 ZINC000098052517 554175764 /nfs/dbraw/zinc/17/57/64/554175764.db2.gz XKRAKQXQVIGYQC-PHOSSJRVSA-N 1 0 739.874 1.067 40 0 in-vitro KDABRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000100077188 554204887 /nfs/dbraw/zinc/20/48/87/554204887.db2.gz YQRGAHAXSPQKMR-BLECARSGSA-N 1 0 618.820 1.457 40 0 KDABRO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@@H]1CCCC[N@@H+]12)N1CCOCC1 ZINC000100201859 554246970 /nfs/dbraw/zinc/24/69/70/554246970.db2.gz FNNKSNDAVJMNBK-WQVVOCBYSA-N 1 0 514.582 1.761 40 0 KDABRO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCC[N@@H+]12)N1CCOCC1 ZINC000100201865 554247009 /nfs/dbraw/zinc/24/70/09/554247009.db2.gz FNNKSNDAVJMNBK-ZTFZWQTPSA-N 1 0 514.582 1.761 40 0 KDABRO O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3 ZINC000100369063 554355196 /nfs/dbraw/zinc/35/51/96/554355196.db2.gz NFUHZVJTFIIZLK-UHFFFAOYSA-N 1 0 535.580 1.808 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099257 554880857 /nfs/dbraw/zinc/88/08/57/554880857.db2.gz QSLDVYOLXVLPKV-RPWUZVMVSA-N 1 0 554.600 1.965 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099261 554880896 /nfs/dbraw/zinc/88/08/96/554880896.db2.gz QSLDVYOLXVLPKV-ZEQRLZLVSA-N 1 0 554.600 1.965 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099265 554880908 /nfs/dbraw/zinc/88/09/08/554880908.db2.gz QSLDVYOLXVLPKV-DNQXCXABSA-N 1 0 554.600 1.965 40 0 KDABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099270 554880956 /nfs/dbraw/zinc/88/09/56/554880956.db2.gz QSLDVYOLXVLPKV-BJKOFHAPSA-N 1 0 554.600 1.965 40 0 KDABRO CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399475 571477728 /nfs/dbraw/zinc/47/77/28/571477728.db2.gz JOURHOHBSOYHNQ-KOMPESINSA-N 1 0 788.947 1.276 40 0 KDABRO CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399479 571477655 /nfs/dbraw/zinc/47/76/55/571477655.db2.gz JOURHOHBSOYHNQ-BBRRUDOUSA-N 1 0 788.947 1.276 40 0 KDABRO CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399484 571477677 /nfs/dbraw/zinc/47/76/77/571477677.db2.gz JOURHOHBSOYHNQ-XUAMWYSOSA-N 1 0 788.947 1.276 40 0 KDABRO CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399490 571477632 /nfs/dbraw/zinc/47/76/32/571477632.db2.gz JOURHOHBSOYHNQ-DHWKRYHTSA-N 1 0 788.947 1.276 40 0 KDABRO C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CC[NH+](C)C)CS[C@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000150667932 571528739 /nfs/dbraw/zinc/52/87/39/571528739.db2.gz VVFDMWZLBPUKTD-NQKDMWHGSA-N 1 0 695.850 1.637 40 0 KDABRO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225444289 571815537 /nfs/dbraw/zinc/81/55/37/571815537.db2.gz BZONFBIOSFTCRY-NRTHNPGXSA-N 1 0 628.664 1.024 40 0 KDABRO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225444730 571816115 /nfs/dbraw/zinc/81/61/15/571816115.db2.gz LMKLUMXIOJMFMU-HDWXRUPBSA-N 1 0 606.711 1.027 40 0 KDABRO O=C([C@H]1O[C@H](CC[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)CC[C@@H]1O)N1CCN(c2ccccc2)CC1 ZINC000225462130 560043570 /nfs/dbraw/zinc/04/35/70/560043570.db2.gz UGIMQSSUWDPOJI-HNVWNUGQSA-N 1 0 506.647 1.915 40 0 biogenic,in-vitro KDABRO C[C@H]1CC[C@@H]2[N@@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000242463689 572197429 /nfs/dbraw/zinc/19/74/29/572197429.db2.gz DHQFYEJMFMYGCV-QNZHIQFVSA-N 1 0 591.786 1.711 40 0 KDABRO C[C@H]1CC[C@@H]2[N@@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000242463692 572197372 /nfs/dbraw/zinc/19/73/72/572197372.db2.gz DHQFYEJMFMYGCV-RGBOLSRASA-N 1 0 591.786 1.711 40 0 KDABRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000245333835 572236421 /nfs/dbraw/zinc/23/64/21/572236421.db2.gz BBLHYOJGXPTSMN-BUQBWPEYSA-N 1 0 568.671 1.862 40 0 KDABRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000245333836 572236448 /nfs/dbraw/zinc/23/64/48/572236448.db2.gz BBLHYOJGXPTSMN-RIUBDIQTSA-N 1 0 568.671 1.862 40 0 KDABRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000245333837 572236367 /nfs/dbraw/zinc/23/63/67/572236367.db2.gz BBLHYOJGXPTSMN-YQJHKJFNSA-N 1 0 568.671 1.862 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@H+](CC5CC5)CCN4C3=O)O2)cn1 ZINC000253394384 572283771 /nfs/dbraw/zinc/28/37/71/572283771.db2.gz BAAMXGQSLNDJHN-FNFLUXIASA-N 1 0 523.634 1.431 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](C5CCCC5)CCN4C3=O)O2)cn1 ZINC000253394466 572283760 /nfs/dbraw/zinc/28/37/60/572283760.db2.gz BAYHMBKGJJBNQP-WVAUJHLCSA-N 1 0 537.661 1.963 40 0 KDABRO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@@H+](C5CCOCC5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253395863 572283873 /nfs/dbraw/zinc/28/38/73/572283873.db2.gz CQHLDRAMGLVZJX-CFJXPYFLSA-N 1 0 568.675 1.418 40 0 KDABRO CC(C)(C)CC[N@@H+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253395972 572283892 /nfs/dbraw/zinc/28/38/92/572283892.db2.gz CXBFXOONGRHILV-AYEXWZOKSA-N 1 0 550.722 1.613 40 0 KDABRO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]12 ZINC000253396202 572284151 /nfs/dbraw/zinc/28/41/51/572284151.db2.gz DHXMBWNFACUDEG-RKDXIHMYSA-N 1 0 623.755 1.103 40 0 KDABRO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCC4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253396798 572284075 /nfs/dbraw/zinc/28/40/75/572284075.db2.gz FBEBSRKWGARJQZ-CFJXPYFLSA-N 1 0 554.688 1.723 40 0 KDABRO O=S1(=O)NC[C@H](O)C[N@H+](CC2CC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3F)ccc21 ZINC000253396878 572284337 /nfs/dbraw/zinc/28/43/37/572284337.db2.gz FCYCJAJVJQMOFE-AHMOOEFLSA-N 1 0 520.623 1.738 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CN(C5CC[NH+](C)CC5)CCN4C3=O)O2)cn1 ZINC000253396931 572284334 /nfs/dbraw/zinc/28/43/34/572284334.db2.gz FGAFNNSDGCMHTR-QMMWJRKVSA-N 1 0 566.703 1.115 40 0 KDABRO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000253397299 572284316 /nfs/dbraw/zinc/28/43/16/572284316.db2.gz FNKMLABNOBPKQS-RKDXIHMYSA-N 1 0 607.756 1.867 40 0 KDABRO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253398774 572284417 /nfs/dbraw/zinc/28/44/17/572284417.db2.gz HLHMAZYSTCQUDU-AYEXWZOKSA-N 1 0 534.679 1.120 40 0 KDABRO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@H+](CC5CC5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253399050 572284738 /nfs/dbraw/zinc/28/47/38/572284738.db2.gz IBKNKTKGYUQOPJ-GEMTWJNPSA-N 1 0 538.649 1.649 40 0 KDABRO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4Cc5ccccc5C4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399086 572284623 /nfs/dbraw/zinc/28/46/23/572284623.db2.gz IILSFXHDCJNUAJ-JGDRUYDSSA-N 1 0 582.723 1.345 40 0 KDABRO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCOCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399264 572284597 /nfs/dbraw/zinc/28/45/97/572284597.db2.gz IRNQTDMQGWLQIS-GEMTWJNPSA-N 1 0 557.692 1.515 40 0 KDABRO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](CC4CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399800 572284870 /nfs/dbraw/zinc/28/48/70/572284870.db2.gz JZIVZWYIXAIQDN-FEVSWUGISA-N 1 0 527.666 1.746 40 0 KDABRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399945 572284896 /nfs/dbraw/zinc/28/48/96/572284896.db2.gz KDQXOVVRRYDPCG-CFJXPYFLSA-N 1 0 556.704 1.971 40 0 KDABRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](CCC(C)(C)C)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399960 572284781 /nfs/dbraw/zinc/28/47/81/572284781.db2.gz KERCRFBEZPJPBW-FEVSWUGISA-N 1 0 544.693 1.827 40 0 KDABRO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](CC4CC4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253400038 572285039 /nfs/dbraw/zinc/28/50/39/572285039.db2.gz KKOPHUNDFOLSQQ-CFJXPYFLSA-N 1 0 554.688 1.581 40 0 KDABRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4Cc5ccccc5C4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253401572 572285410 /nfs/dbraw/zinc/28/54/10/572285410.db2.gz NHQPMJZMAQJYBW-DXLYGPJMSA-N 1 0 576.694 1.558 40 0 KDABRO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@H+](CC3CC3)C[C@@H]12 ZINC000253401802 572285313 /nfs/dbraw/zinc/28/53/13/572285313.db2.gz NNDVNZCMDHMQAM-DXLYGPJMSA-N 1 0 593.729 1.334 40 0 KDABRO CCC[N@@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3ccccc3F)cc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253402948 572285541 /nfs/dbraw/zinc/28/55/41/572285541.db2.gz PCGNOHVZYCOUDS-WLNCWMDYSA-N 1 0 508.612 1.738 40 0 KDABRO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCOCC4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253403062 572285703 /nfs/dbraw/zinc/28/57/03/572285703.db2.gz PHIVGERPHYDLCR-JGDRUYDSSA-N 1 0 584.714 1.350 40 0 KDABRO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CC[NH+](C)CC5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253403167 572285792 /nfs/dbraw/zinc/28/57/92/572285792.db2.gz PKPYUTHOKVDNCA-JGDRUYDSSA-N 1 0 581.718 1.333 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](C5CCOCC5)CCN4C3=O)O2)cn1 ZINC000253403203 572285669 /nfs/dbraw/zinc/28/56/69/572285669.db2.gz PNHUKWMPHSYSJF-WVAUJHLCSA-N 1 0 553.660 1.200 40 0 KDABRO CC1CCC([N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253403405 572285718 /nfs/dbraw/zinc/28/57/18/572285718.db2.gz PUDLQEUXGQWKCU-URCIGJTKSA-N 1 0 562.733 1.756 40 0 KDABRO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253403670 572285777 /nfs/dbraw/zinc/28/57/77/572285777.db2.gz QILSGRIVYHUFQM-FEVSWUGISA-N 1 0 548.706 1.510 40 0 KDABRO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCC(F)(F)CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253403805 572285924 /nfs/dbraw/zinc/28/59/24/572285924.db2.gz QLAPXKCPNORAKX-AYEXWZOKSA-N 1 0 584.686 1.755 40 0 KDABRO O=S1(=O)NC[C@H](O)C[NH2+]C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccc(C(F)(F)F)c3)ccc21 ZINC000253404327 572285834 /nfs/dbraw/zinc/28/58/34/572285834.db2.gz QYHCHOODBADZJF-NXWNEQKCSA-N 1 0 516.538 1.496 40 0 KDABRO C[NH+]1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](n5cc(CN6CCOCC6)nn5)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253405146 572286052 /nfs/dbraw/zinc/28/60/52/572286052.db2.gz RWDQNEXCLANUPP-CLWAWUJFSA-N 1 0 636.798 1.019 40 0 KDABRO CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4Cc5ccccc5C4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253405199 572286096 /nfs/dbraw/zinc/28/60/96/572286096.db2.gz RZNNJMWUIIUJEI-DXLYGPJMSA-N 1 0 546.668 1.931 40 0 KDABRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253406993 572286447 /nfs/dbraw/zinc/28/64/47/572286447.db2.gz VNCYREQWBDDEHN-GEMTWJNPSA-N 1 0 542.677 1.723 40 0 KDABRO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](C2CCOCC2)CC3=O)CC1 ZINC000253407384 572286595 /nfs/dbraw/zinc/28/65/95/572286595.db2.gz WFHYZROJHGUEEI-XTENPYMWSA-N 1 0 524.662 1.772 40 0 KDABRO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253407949 572286756 /nfs/dbraw/zinc/28/67/56/572286756.db2.gz WXRIAKRKPVEFNF-GEMTWJNPSA-N 1 0 562.733 1.757 40 0 KDABRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCC(F)(F)CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253407959 572286831 /nfs/dbraw/zinc/28/68/31/572286831.db2.gz WYHROPQWDGRDLE-FEVSWUGISA-N 1 0 578.657 1.968 40 0 KDABRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253408078 572286783 /nfs/dbraw/zinc/28/67/83/572286783.db2.gz XCMGUWKVNXDHNP-FEVSWUGISA-N 1 0 528.650 1.333 40 0 KDABRO CCO[C@@]12[C@H]3[C@H](OC)[C@H]4[C@@]5([C@@H]6C[C@@](O)([C@H](OC(=O)c7ccccc7)[C@@H]61)[C@@H](OC)[C@@H]2O)[C@@H]3[N@@H+](CC)C[C@]4(COC)[C@H](OC(C)=O)C[C@@H]5OC ZINC000253489328 572291561 /nfs/dbraw/zinc/29/15/61/572291561.db2.gz DXAQZKJLRXMIFW-NNSXUSQFSA-N 1 0 673.800 1.692 40 0 KDABRO CC[NH+](CC)CCNC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000253501163 572294569 /nfs/dbraw/zinc/29/45/69/572294569.db2.gz YAQKKPAGOYYBGW-HIBXFOCJSA-N 1 0 596.630 1.229 40 0 KDABRO CC[NH+](CC)CCNC(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000253501164 572294572 /nfs/dbraw/zinc/29/45/72/572294572.db2.gz YAQKKPAGOYYBGW-NLMMERCGSA-N 1 0 596.630 1.229 40 0 KDABRO C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257205099 572306799 /nfs/dbraw/zinc/30/67/99/572306799.db2.gz AXQYKONTSMSFRJ-UUOWRZLLSA-N 1 0 510.599 1.106 40 0 KDABRO Cn1c2ncn([C@H]3CC4(CCN(C(=O)CCC[NH+]5Cc6ccccc6C5)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000257216245 572307851 /nfs/dbraw/zinc/30/78/51/572307851.db2.gz CTRKTQRHCDKARF-DWACAAAGSA-N 1 0 550.660 1.303 40 0 KDABRO [NH3+]CCCOc1cccc(C(=O)N[C@@H]2C[C@H](n3cnc4c3ncnc4NCc3ccccc3)[C@H](O)[C@@H]2O)c1 ZINC000257217507 572308022 /nfs/dbraw/zinc/30/80/22/572308022.db2.gz CZGPQPAZNPENRW-JSRBNTPPSA-N 1 0 517.590 1.631 40 0 KDABRO Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)C[C@H]1CN(Cc1ccccc1)C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257220929 572308408 /nfs/dbraw/zinc/30/84/08/572308408.db2.gz DMVNEGZXTXLHMA-OQYVESBJSA-N 1 0 531.617 1.762 40 0 KDABRO C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC[NH3+])c3)CC2)C[C@@H]1n1c2ccccc2c(=O)[nH]c1=O ZINC000257222108 572308507 /nfs/dbraw/zinc/30/85/07/572308507.db2.gz DRYZIMQZNSSSAI-NVQXNPDNSA-N 1 0 508.575 1.827 40 0 KDABRO COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](CCCNC(N)=[NH2+])NC(C)=O)CC[C@@H]3O[C@H]21 ZINC000257229413 572309021 /nfs/dbraw/zinc/30/90/21/572309021.db2.gz FYAMKCYMKZDABP-GWGVIPHVSA-N 1 0 501.628 1.929 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257230000 572309132 /nfs/dbraw/zinc/30/91/32/572309132.db2.gz GAHSCJGABQHZCU-CVDCTZTESA-N 1 0 551.438 1.826 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257241406 572310364 /nfs/dbraw/zinc/31/03/64/572310364.db2.gz HXYIRABPKHEPIJ-SPEDKVCISA-N 1 0 537.411 1.061 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[nH]c1=O ZINC000257251763 572311136 /nfs/dbraw/zinc/31/11/36/572311136.db2.gz JSCMQRFERSPDJR-CVDCTZTESA-N 1 0 506.987 1.717 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)OC[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257257752 572311827 /nfs/dbraw/zinc/31/18/27/572311827.db2.gz KQXYYHHUBDJHJN-UUOWRZLLSA-N 1 0 510.599 1.106 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[nH]c1=O ZINC000257267203 572312759 /nfs/dbraw/zinc/31/27/59/572312759.db2.gz MGJAUPCTQLPHJA-CVDCTZTESA-N 1 0 506.987 1.717 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)OC[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257285058 572314320 /nfs/dbraw/zinc/31/43/20/572314320.db2.gz PFLDFTOVXMOETB-UUOWRZLLSA-N 1 0 510.599 1.106 40 0 KDABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2Cc2ccccc2)[C@@H](O)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000257285965 572314453 /nfs/dbraw/zinc/31/44/53/572314453.db2.gz PJOPQGCEEQMOTN-BDYUSTAISA-N 1 0 528.675 1.747 40 0 KDABRO C[NH+](C)CCOc1ccc(C(=O)N2CC[C@@H]3OC[C@H](n4cnc5c4ncnc5N)[C@@](C)(O)C[C@@H]3C2)cc1 ZINC000257286045 572314445 /nfs/dbraw/zinc/31/44/45/572314445.db2.gz PJZDGPHGUIBJTC-NYWXEVPUSA-N 1 0 509.611 1.592 40 0 KDABRO Cc1nn(C)cc1S(=O)(=O)NC[C@H](O)[C@]12C[C@H](c3ccccc3)C[C@](C)(O1)[C@@H](O)[C@H]([NH+](C)C)CC2 ZINC000257286657 572314654 /nfs/dbraw/zinc/31/46/54/572314654.db2.gz PMLAVRNQLXJJFJ-WYMPBYHASA-N 1 0 506.669 1.544 40 0 KDABRO Cc1nn(C)cc1S(=O)(=O)NC[C@@H](O)[C@]12C[C@H](c3ccccc3)C[C@](C)(O1)[C@@H](O)[C@H]([NH+](C)C)CC2 ZINC000257286658 572314670 /nfs/dbraw/zinc/31/46/70/572314670.db2.gz PMLAVRNQLXJJFJ-YGHIHULVSA-N 1 0 506.669 1.544 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257288764 572314734 /nfs/dbraw/zinc/31/47/34/572314734.db2.gz PVNPRRLHYZVQCJ-CVDCTZTESA-N 1 0 551.438 1.826 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3ccc(C[NH3+])cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257292145 572315057 /nfs/dbraw/zinc/31/50/57/572315057.db2.gz QKEULWUTYIJRGQ-UWJYYQICSA-N 1 0 507.385 1.558 40 0 KDABRO C[NH2+]CCOc1cccc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)CO3)c1 ZINC000257302054 572316021 /nfs/dbraw/zinc/31/60/21/572316021.db2.gz SBEVPDYXNXMXDM-CVDCTZTESA-N 1 0 551.438 1.697 40 0 KDABRO C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257303169 572316182 /nfs/dbraw/zinc/31/61/82/572316182.db2.gz SGASQLZXDQXFLF-UUOWRZLLSA-N 1 0 510.599 1.106 40 0 KDABRO CC[NH+]1CCN(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 ZINC000257314708 572317249 /nfs/dbraw/zinc/31/72/49/572317249.db2.gz UYDMKBOKGWDWSA-REWPJTCUSA-N 1 0 537.499 1.931 40 0 KDABRO [NH3+]CCCOc1ccc(C(=O)N(Cc2ccccc2)C[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1 ZINC000257332803 572319092 /nfs/dbraw/zinc/31/90/92/572319092.db2.gz XYSFRVRVKPBHCA-CLOIUZTFSA-N 1 0 508.575 1.302 40 0 KDABRO C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257334464 572319284 /nfs/dbraw/zinc/31/92/84/572319284.db2.gz YFZUVWYVLAJZGK-AVRDEDQJSA-N 1 0 537.411 1.436 40 0 KDABRO C[C@H]1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C[NH2+]1 ZINC000265540555 572132968 /nfs/dbraw/zinc/13/29/68/572132968.db2.gz DVHSNZOOJZPPDW-SDADXPQNSA-N 1 0 548.069 1.336 40 0 KDABRO C[C@@H]1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C[NH2+]1 ZINC000265540558 572133041 /nfs/dbraw/zinc/13/30/41/572133041.db2.gz DVHSNZOOJZPPDW-VRKREXBASA-N 1 0 548.069 1.336 40 0 KDABRO COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000408625989 572283679 /nfs/dbraw/zinc/28/36/79/572283679.db2.gz YZCROLMJEULTDV-UHFFFAOYSA-N 1 0 507.609 1.746 40 0 KDABRO O=C1NC[C@H](O)C[N@H+](CC2CCCC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000514287320 1066393525 /nfs/dbraw/zinc/39/35/25/1066393525.db2.gz JHPTYUFRMIGOTE-NEGYVOTHSA-N 1 0 503.640 1.001 40 0 KDABRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)N1CCOCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000514287342 1066393702 /nfs/dbraw/zinc/39/37/02/1066393702.db2.gz PNELCEGVQJKRAO-OXOOYNAKSA-N 1 0 553.704 1.956 40 0 KDABRO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CC[NH2+]CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000514287356 1066393764 /nfs/dbraw/zinc/39/37/64/1066393764.db2.gz BYEMFXDSOIJUCH-CFJXPYFLSA-N 1 0 569.747 1.932 40 0 KDABRO C[NH+]1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000514287383 1066393644 /nfs/dbraw/zinc/39/36/44/1066393644.db2.gz QKLQSBGHECRADL-DXLYGPJMSA-N 1 0 597.757 1.265 40 0 KDABRO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CC[NH2+]CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000514287391 1066394339 /nfs/dbraw/zinc/39/43/39/1066394339.db2.gz RXWSDVHQGGFJIB-GEMTWJNPSA-N 1 0 556.708 1.088 40 0 KDABRO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CC[NH+](C)CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000514287410 1066394329 /nfs/dbraw/zinc/39/43/29/1066394329.db2.gz ZFNFLWPHBSZNOO-CFJXPYFLSA-N 1 0 570.735 1.430 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](C[N@@H+]4C4CCOCC4)NC3=O)O2)cn1 ZINC000514287418 1066394011 /nfs/dbraw/zinc/39/40/11/1066394011.db2.gz AKNMVXAOJQVVFS-QIJYUAQKSA-N 1 0 553.660 1.246 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4C4CC[NH+](C)CC4)NC3=O)O2)cn1 ZINC000514287425 1066394270 /nfs/dbraw/zinc/39/42/70/1066394270.db2.gz AYYZGJMQERZUQI-QIXRUXETSA-N 1 0 566.703 1.161 40 0 KDABRO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)[N@@H+](C1CCOCC1)C2 ZINC000514287427 1066394071 /nfs/dbraw/zinc/39/40/71/1066394071.db2.gz BFKXQXWJDWFVKV-QIXRUXETSA-N 1 0 550.656 1.908 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](C[N@@H+]4C4CCC4)NC3=O)O2)cn1 ZINC000514287444 1066393921 /nfs/dbraw/zinc/39/39/21/1066393921.db2.gz CMUCRPDFMHIMFX-IQRRZBEASA-N 1 0 523.634 1.620 40 0 KDABRO C[NH+]1CCC(N2Cc3ccccc3OC/C=C\[C@H]3CN(CC[C@H]3CC(=O)N3CC[C@@H](O)C3)C(=O)C2)CC1 ZINC000514287499 1066394257 /nfs/dbraw/zinc/39/42/57/1066394257.db2.gz GQLXDPIENUHOOT-KDJQIBDVSA-N 1 0 510.679 1.979 40 0 KDABRO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)[N@@H+](C1Cc3ccccc3C1)C2 ZINC000514287507 1066394217 /nfs/dbraw/zinc/39/42/17/1066394217.db2.gz HGDQMPJRPNHWDN-QIJYUAQKSA-N 1 0 505.615 1.834 40 0 KDABRO CC(C)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4cnn(C)c4)ccc3C(=O)N2)CC[C@@H]1O ZINC000514287521 1066394151 /nfs/dbraw/zinc/39/41/51/1066394151.db2.gz IFNHOPSOZCUTEP-AKNSVXHUSA-N 1 0 511.623 1.475 40 0 KDABRO C[NH+]1CCC(N2Cc3ccccc3OC/C=C\[C@H]3CN(CC[C@H]3CC(=O)N3CCN(C=O)CC3)C(=O)C2)CC1 ZINC000514287526 1066394752 /nfs/dbraw/zinc/39/47/52/1066394752.db2.gz IMEPWJSYQJSADM-IZHDTIJTSA-N 1 0 537.705 1.687 40 0 KDABRO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(C1CC[NH2+]CC1)C2 ZINC000514287596 1066394816 /nfs/dbraw/zinc/39/48/16/1066394816.db2.gz OXKJAJPGJRFICJ-QIXRUXETSA-N 1 0 549.672 1.481 40 0 KDABRO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N[C@H]3C[C@@H](C(=O)NC[C@H]1O2)[N@@H+](C1CCC(F)(F)CC1)C3 ZINC000514287600 1066394510 /nfs/dbraw/zinc/39/45/10/1066394510.db2.gz PONSJNUKCNTGQE-OYZJRVCWSA-N 1 0 584.686 1.801 40 0 KDABRO CC(=O)N1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5cnn(C)c5)ccc4C(=O)N3)CC[C@@H]2O)CC1 ZINC000514287604 1066394706 /nfs/dbraw/zinc/39/47/06/1066394706.db2.gz QCGOYBJAVNJVTK-USJHEHEUSA-N 1 0 594.713 1.078 40 0 KDABRO CC(=O)N1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccncc5)ccc4C(=O)N3)CC[C@@H]2O)CC1 ZINC000514287640 1066394886 /nfs/dbraw/zinc/39/48/86/1066394886.db2.gz SGCJSYUARNYPOC-IKJZKLLOSA-N 1 0 591.709 1.739 40 0 KDABRO C[NH+]1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccncc5)ccc4C(=O)N3)CC[C@@H]2O)CC1 ZINC000514287683 1066395233 /nfs/dbraw/zinc/39/52/33/1066395233.db2.gz YALLABQJKJZWBO-USJHEHEUSA-N 1 0 563.699 1.823 40 0 KDABRO CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@H](OC)C[C@@H]2O ZINC000584567120 1066218673 /nfs/dbraw/zinc/21/86/73/1066218673.db2.gz PHDZNMWTZQPAEW-LLRLMUGYSA-N 1 0 629.747 1.677 40 0 KDABRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000584571178 1066219348 /nfs/dbraw/zinc/21/93/48/1066219348.db2.gz ZEXLJFNSKAHNFH-ZJRZZCDQSA-N 1 0 610.715 1.675 40 0 KDABRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000584571179 1066219618 /nfs/dbraw/zinc/21/96/18/1066219618.db2.gz ZEXLJFNSKAHNFH-ZYVKACNBSA-N 1 0 610.715 1.675 40 0 KDABRO CCOc1cc(C[NH2+][C@@H]2C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]2O)ccc1OCCN1CCOCC1 ZINC000585271337 1066217265 /nfs/dbraw/zinc/21/72/65/1066217265.db2.gz FFDWEBKBRTUGPO-YPAWHYETSA-N 1 0 509.644 1.617 40 0 KDABRO COc1cc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585271817 1066216916 /nfs/dbraw/zinc/21/69/16/1066216916.db2.gz HWSAVHAUMKOSAE-AOYPEHQESA-N 1 0 518.680 1.990 40 0 KDABRO CCOc1cc(C[NH2+]C[C@]2(O)CCCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585272680 1066217422 /nfs/dbraw/zinc/21/74/22/1066217422.db2.gz LWFKRTQOOCQTDT-HHHXNRCGSA-N 1 0 514.671 1.773 40 0 KDABRO CCOc1cc(C[NH2+]C[C@@]2(O)CCCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585272683 1066217500 /nfs/dbraw/zinc/21/75/00/1066217500.db2.gz LWFKRTQOOCQTDT-MHZLTWQESA-N 1 0 514.671 1.773 40 0 KDABRO COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585272884 1066216988 /nfs/dbraw/zinc/21/69/88/1066216988.db2.gz NHPARNHBVLWVRC-AREMUKBSSA-N 1 0 500.644 1.335 40 0 KDABRO COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585272889 1066216960 /nfs/dbraw/zinc/21/69/60/1066216960.db2.gz NHPARNHBVLWVRC-SANMLTNESA-N 1 0 500.644 1.335 40 0 KDABRO CCOc1cc(C[NH2+]C[C@]2(O)CCCN(c3cc(NC)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585273647 1066218142 /nfs/dbraw/zinc/21/81/42/1066218142.db2.gz QZZHEOKSYYEUFQ-AREMUKBSSA-N 1 0 500.644 1.749 40 0 KDABRO CCOc1cc(C[NH2+]C[C@@]2(O)CCCN(c3cc(NC)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585273658 1066218903 /nfs/dbraw/zinc/21/89/03/1066218903.db2.gz QZZHEOKSYYEUFQ-SANMLTNESA-N 1 0 500.644 1.749 40 0 KDABRO CCOc1cc(C[N@@H+]2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCCN1CCOCC1 ZINC000585273764 1066217999 /nfs/dbraw/zinc/21/79/99/1066217999.db2.gz RQOQECBGYKBTMI-FKDDUOCFSA-N 1 0 505.656 1.805 40 0 KDABRO CC(=O)N1CCN(Cc2ccc(OCCN3CCNC3=O)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585274188 1066217792 /nfs/dbraw/zinc/21/77/92/1066217792.db2.gz TYBICGINYJEHJA-SANMLTNESA-N 1 0 500.571 1.704 40 0 KDABRO CCOc1cc(CN2CC[C@@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585274425 1066217760 /nfs/dbraw/zinc/21/77/60/1066217760.db2.gz WJNGLPPOKNAGGL-HHHXNRCGSA-N 1 0 504.672 1.334 40 0 KDABRO CCOc1cc(CN2CC[C@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585274428 1066217775 /nfs/dbraw/zinc/21/77/75/1066217775.db2.gz WJNGLPPOKNAGGL-MHZLTWQESA-N 1 0 504.672 1.334 40 0 KDABRO COc1cc(C[NH2+]C[C@]2(O)CCCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585274430 1066218037 /nfs/dbraw/zinc/21/80/37/1066218037.db2.gz WLLUTLSWARNSSA-AREMUKBSSA-N 1 0 500.644 1.383 40 0 KDABRO COc1cc(C[NH2+]C[C@@]2(O)CCCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585274432 1066217982 /nfs/dbraw/zinc/21/79/82/1066217982.db2.gz WLLUTLSWARNSSA-SANMLTNESA-N 1 0 500.644 1.383 40 0 KDABRO CCOc1cc(C[NH2+]C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585274443 1066218213 /nfs/dbraw/zinc/21/82/13/1066218213.db2.gz WWOIGXJPEUHORQ-AREMUKBSSA-N 1 0 500.644 1.383 40 0 KDABRO CCOc1cc(C[NH2+]C[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585274444 1066218204 /nfs/dbraw/zinc/21/82/04/1066218204.db2.gz WWOIGXJPEUHORQ-SANMLTNESA-N 1 0 500.644 1.383 40 0 KDABRO CCOc1cc(C[N@H+](C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585274523 1066218182 /nfs/dbraw/zinc/21/81/82/1066218182.db2.gz XYOFZXBOPQRUPV-HHHXNRCGSA-N 1 0 514.671 1.726 40 0 KDABRO CCOc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCOCC1 ZINC000585274529 1066218163 /nfs/dbraw/zinc/21/81/63/1066218163.db2.gz XYOFZXBOPQRUPV-MHZLTWQESA-N 1 0 514.671 1.726 40 0 KDABRO COCC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274612 1066218116 /nfs/dbraw/zinc/21/81/16/1066218116.db2.gz LLKQJFNDFHFTJU-MUUNZHRXSA-N 1 0 549.615 1.777 40 0 KDABRO COCC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274617 1066217931 /nfs/dbraw/zinc/21/79/31/1066217931.db2.gz LLKQJFNDFHFTJU-NDEPHWFRSA-N 1 0 549.615 1.777 40 0 KDABRO COc1cc(CN2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274786 1066217076 /nfs/dbraw/zinc/21/70/76/1066217076.db2.gz ZPJKOMADAYMCRV-AOYPEHQESA-N 1 0 501.628 1.257 40 0 KDABRO CC(=O)N1CCN(Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585280247 1066218865 /nfs/dbraw/zinc/21/88/65/1066218865.db2.gz KTOUAYUOEJLCRQ-MUUNZHRXSA-N 1 0 524.618 1.870 40 0 KDABRO CC(=O)N1CCN(Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585280248 1066218631 /nfs/dbraw/zinc/21/86/31/1066218631.db2.gz KTOUAYUOEJLCRQ-NDEPHWFRSA-N 1 0 524.618 1.870 40 0 KDABRO COCC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585280513 1066218800 /nfs/dbraw/zinc/21/88/00/1066218800.db2.gz OZGXGUVYEQUNLL-GDLZYMKVSA-N 1 0 527.662 1.807 40 0 KDABRO COCC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585280516 1066218732 /nfs/dbraw/zinc/21/87/32/1066218732.db2.gz OZGXGUVYEQUNLL-LJAQVGFWSA-N 1 0 527.662 1.807 40 0 KDABRO COCC(=O)N1CCN(Cc2cccc(OCCN3CCOCC3)c2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585280714 1066218886 /nfs/dbraw/zinc/21/88/86/1066218886.db2.gz ABOQERBDHPOZPH-GDLZYMKVSA-N 1 0 527.662 1.807 40 0 KDABRO COCC(=O)N1CCN(Cc2cccc(OCCN3CCOCC3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585280716 1066218586 /nfs/dbraw/zinc/21/85/86/1066218586.db2.gz ABOQERBDHPOZPH-LJAQVGFWSA-N 1 0 527.662 1.807 40 0 KDABRO COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281002 1066218761 /nfs/dbraw/zinc/21/87/61/1066218761.db2.gz VAVLRLZDJRZQAZ-HHHXNRCGSA-N 1 0 535.588 1.971 40 0 KDABRO COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281005 1066218824 /nfs/dbraw/zinc/21/88/24/1066218824.db2.gz VAVLRLZDJRZQAZ-MHZLTWQESA-N 1 0 535.588 1.971 40 0 KDABRO CN1CC(=O)N(CCCOc2ccc(C[N@@H+]3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)C1=O ZINC000585281216 1066219745 /nfs/dbraw/zinc/21/97/45/1066219745.db2.gz HDYIWCLDDMVZCI-OZXSUGGESA-N 1 0 501.555 1.865 40 0 KDABRO COCC(=O)N1CC[N@H+](CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585281854 1066219683 /nfs/dbraw/zinc/21/96/83/1066219683.db2.gz CQWSXKLJWILTSJ-MHZLTWQESA-N 1 0 519.589 1.897 40 0 KDABRO CC1(C)NC(=O)N(CCOc2ccc(C[N@@H+]3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)C1=O ZINC000585281896 1066219711 /nfs/dbraw/zinc/21/97/11/1066219711.db2.gz SOIOVMLQGIYHNL-NVQXNPDNSA-N 1 0 501.555 1.912 40 0 KDABRO C[NH+](C)CCOc1ccc(C(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c2ncnc4N)CO3)cc1 ZINC000585283927 1066220273 /nfs/dbraw/zinc/22/02/73/1066220273.db2.gz DGHDOYKYMACDEJ-CJFMBICVSA-N 1 0 509.611 1.736 40 0 KDABRO CC(C)[NH+]1CCN(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000585284240 1066221439 /nfs/dbraw/zinc/22/14/39/1066221439.db2.gz IWIJCPFHPOYGDP-AREMUKBSSA-N 1 0 506.619 1.077 40 0 KDABRO CC(C)[NH+]1CCN(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000585284243 1066221290 /nfs/dbraw/zinc/22/12/90/1066221290.db2.gz IWIJCPFHPOYGDP-SANMLTNESA-N 1 0 506.619 1.077 40 0 KDABRO C[C@@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)CC2)OC[C@H]1n1cnc2c1ncnc2N ZINC000585284501 1066219219 /nfs/dbraw/zinc/21/92/19/1066219219.db2.gz FUVBEQQUIQIUSQ-DMJCMNNJSA-N 1 0 504.595 1.533 40 0 KDABRO CCOC(=O)N1CCC(O)(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585284628 1066220149 /nfs/dbraw/zinc/22/01/49/1066220149.db2.gz YWTCFERWZQBNCT-AREMUKBSSA-N 1 0 507.628 1.187 40 0 KDABRO CCOC(=O)N1CCC(O)(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585284635 1066220351 /nfs/dbraw/zinc/22/03/51/1066220351.db2.gz YWTCFERWZQBNCT-SANMLTNESA-N 1 0 507.628 1.187 40 0 KDABRO C[C@@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)CC2)OC[C@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000585284803 1066220686 /nfs/dbraw/zinc/22/06/86/1066220686.db2.gz HXYIRABPKHEPIJ-NJNPRVFISA-N 1 0 537.411 1.061 40 0 KDABRO COCC(=O)N1CC[N@H+](CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585286735 1066221462 /nfs/dbraw/zinc/22/14/62/1066221462.db2.gz IARCOGGLUDCGJW-MUUNZHRXSA-N 1 0 549.615 1.905 40 0 KDABRO COCC(=O)N1CC[N@H+](CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 ZINC000585286736 1066221323 /nfs/dbraw/zinc/22/13/23/1066221323.db2.gz IARCOGGLUDCGJW-NDEPHWFRSA-N 1 0 549.615 1.905 40 0 KDABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CN3CC[NH+](C(C)C)CC3)CCO2)ccc1Cl ZINC000585287607 1066220282 /nfs/dbraw/zinc/22/02/82/1066220282.db2.gz ZOCPDHVINDZGBW-MUUNZHRXSA-N 1 0 550.144 1.815 40 0 KDABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CN3CC[NH+](C(C)C)CC3)CCO2)ccc1Cl ZINC000585287612 1066220474 /nfs/dbraw/zinc/22/04/74/1066220474.db2.gz ZOCPDHVINDZGBW-NDEPHWFRSA-N 1 0 550.144 1.815 40 0 KDABRO COc1cc(C[NH+]2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)ccc1OCC(N)=O ZINC000585293346 1066221120 /nfs/dbraw/zinc/22/11/20/1066221120.db2.gz VGINQKMDOCQJMP-UHFFFAOYSA-N 1 0 554.673 1.843 40 0 KDABRO C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000604971857 1066204515 /nfs/dbraw/zinc/20/45/15/1066204515.db2.gz GWKZRUKPMGSPQP-PMUGGPHNSA-N 1 0 721.944 1.883 40 0 KDABRO C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000644163947 1066406490 /nfs/dbraw/zinc/40/64/90/1066406490.db2.gz GWKZRUKPMGSPQP-AXJMTRDLSA-N 1 0 721.944 1.883 40 0 KDABRO C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000644163948 1066406849 /nfs/dbraw/zinc/40/68/49/1066406849.db2.gz GWKZRUKPMGSPQP-NKVOBILMSA-N 1 0 721.944 1.883 40 0 KDABRO C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000644163949 1066406644 /nfs/dbraw/zinc/40/66/44/1066406644.db2.gz GWKZRUKPMGSPQP-PBIPPMFTSA-N 1 0 721.944 1.883 40 0 KDABRO C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000644163950 1066406628 /nfs/dbraw/zinc/40/66/28/1066406628.db2.gz GWKZRUKPMGSPQP-WWPLQOFTSA-N 1 0 721.944 1.883 40 0 KDABRO C[NH+]1CCC(N2Cc3ccccc3OCC=C[C@H]3CN(CC[C@H]3CC(=O)N3CC[C@@H](O)C3)C(=O)C2)CC1 ZINC000958317709 1066407861 /nfs/dbraw/zinc/40/78/61/1066407861.db2.gz GQLXDPIENUHOOT-JCYRPKCISA-N 1 0 510.679 1.979 40 0 KDABRO C[NH+]1CCC(N2Cc3ccccc3OCC=C[C@H]3CN(CC[C@H]3CC(=O)N3CCN(C=O)CC3)C(=O)C2)CC1 ZINC000958317729 1066407733 /nfs/dbraw/zinc/40/77/33/1066407733.db2.gz IMEPWJSYQJSADM-DQEYMECFSA-N 1 0 537.705 1.687 40 0 KDABRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)N1CCOCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000958317817 1066407685 /nfs/dbraw/zinc/40/76/85/1066407685.db2.gz PNELCEGVQJKRAO-DQEYMECFSA-N 1 0 553.704 1.956 40 0 KDABRO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2C[N@@H+](C2CCOCC2)CC3=O)CC1 ZINC000958317881 1066407840 /nfs/dbraw/zinc/40/78/40/1066407840.db2.gz WFHYZROJHGUEEI-ZEQRLZLVSA-N 1 0 524.662 1.772 40 0 KDABRO CC[N@@H+]1C[C@]2(COC)[C@@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@H]1C[C@]3(O)[C@H](OC(=O)c5ccccc5)[C@H]1[C@@]4(OC(C)=O)C[C@H]3OC)[C@@H](OC)C[C@H]2O ZINC001529054677 1066422165 /nfs/dbraw/zinc/42/21/65/1066422165.db2.gz PHDZNMWTZQPAEW-IZLKPVJJSA-N 1 0 629.747 1.677 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccccc4C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612072 1066422743 /nfs/dbraw/zinc/42/27/43/1066422743.db2.gz FPNLFSHLHMRFCC-REUBFRLUSA-N 1 0 556.729 1.937 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](CC4CCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612097 1066423796 /nfs/dbraw/zinc/42/37/96/1066423796.db2.gz GZNKHSYPYOFKTD-GSLIJJQTSA-N 1 0 534.723 1.619 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](C4CCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612509 1066423546 /nfs/dbraw/zinc/42/35/46/1066423546.db2.gz HNWRGOXQSKXDKI-ARNLJNQMSA-N 1 0 520.696 1.371 40 0 KDABRO Cc1ccccc1C[N@@H+]1C[C@@H]2[C@H](C1)Oc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)NC[C@H](O)CN2C ZINC001534612588 1066423715 /nfs/dbraw/zinc/42/37/15/1066423715.db2.gz IUNLEDWYUDFFAM-ARNLJNQMSA-N 1 0 511.648 1.612 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](C4CCCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612831 1066423727 /nfs/dbraw/zinc/42/37/27/1066423727.db2.gz MFMUUPGUBNEUGL-GSLIJJQTSA-N 1 0 534.723 1.761 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](CCC(C)(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613490 1066424362 /nfs/dbraw/zinc/42/43/62/1066424362.db2.gz VFQNJEKMKKJJBT-ARNLJNQMSA-N 1 0 536.739 1.865 40 0 KDABRO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](C4CCOCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613514 1066424766 /nfs/dbraw/zinc/42/47/66/1066424766.db2.gz VPRSLUNNZHHXTM-PWWKTKHKSA-N 1 0 517.648 1.557 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](CCC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613801 1066425503 /nfs/dbraw/zinc/42/55/03/1066425503.db2.gz YWTYNOIYDFBDIE-ARNLJNQMSA-N 1 0 522.712 1.475 40 0 KDABRO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@@H+](C4CCC(F)(F)CC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534613856 1066425450 /nfs/dbraw/zinc/42/54/50/1066425450.db2.gz ZJRBMQVUJQMJBC-VWPQPMDRSA-N 1 0 525.622 1.681 40 0 KDABRO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](CC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613864 1066425425 /nfs/dbraw/zinc/42/54/25/1066425425.db2.gz ZKJVTDYNKZZNHY-ZDXQCDESSA-N 1 0 508.685 1.085 40 0 KDABRO COc1ccc(C[NH+]2CCC3(CC2)CCOc2cc(N4CCOCC4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548888777 1066426440 /nfs/dbraw/zinc/42/64/40/1066426440.db2.gz AAIYVAPMFASEHZ-RSXGOPAZSA-N 1 0 600.738 1.589 40 0 KDABRO O=C1NC2(CC[NH+](Cc3cccs3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548888782 1066426634 /nfs/dbraw/zinc/42/66/34/1066426634.db2.gz AILHWZZHTSKUNO-GGAORHGYSA-N 1 0 576.741 1.642 40 0 KDABRO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](CCC(C)(C)C)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548888784 1066426524 /nfs/dbraw/zinc/42/65/24/1066426524.db2.gz AORNEKOLZQMRJS-RTWAWAEBSA-N 1 0 560.721 1.776 40 0 KDABRO CCC[NH+]1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888788 1066427232 /nfs/dbraw/zinc/42/72/32/1066427232.db2.gz AUUNJHTVGAFXND-RTWAWAEBSA-N 1 0 517.652 1.354 40 0 KDABRO Cc1cccnc1C[NH+]1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888821 1066427160 /nfs/dbraw/zinc/42/71/60/1066427160.db2.gz BAKZFUKCAGVKOK-CTNGQTDRSA-N 1 0 500.621 1.447 40 0 KDABRO Cc1cccnc1C[NH+]1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888845 1066427143 /nfs/dbraw/zinc/42/71/43/1066427143.db2.gz BCPMLEBHVRSTKV-NOZRDPDXSA-N 1 0 580.711 1.848 40 0 KDABRO COc1ccc(C[NH+]2CCC3(CC2)CCOc2cc(-c4ncnn4C)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548888869 1066427199 /nfs/dbraw/zinc/42/71/99/1066427199.db2.gz BDYOOLOYFBYNQJ-VWNXMTODSA-N 1 0 596.710 1.548 40 0 KDABRO COc1ccc(C[NH+]2CCC3(CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548888901 1066427301 /nfs/dbraw/zinc/42/73/01/1066427301.db2.gz BKSUBIXVPPSVFR-IRLDBZIGSA-N 1 0 515.632 1.753 40 0 KDABRO Cc1ccccc1C[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888903 1066427292 /nfs/dbraw/zinc/42/72/92/1066427292.db2.gz BOWVRZFTCKLIAB-RPWUZVMVSA-N 1 0 580.711 1.848 40 0 KDABRO Cc1ccccc1C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888917 1066427241 /nfs/dbraw/zinc/42/72/41/1066427241.db2.gz CPCASHKASIYWIN-FTJBHMTQSA-N 1 0 584.739 1.889 40 0 KDABRO COc1cccc(-c2ccc3c(c2)OCCC2(CC[NH+](C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548888918 1066427314 /nfs/dbraw/zinc/42/73/14/1066427314.db2.gz CPNWSYOIWKQCSE-IRLDBZIGSA-N 1 0 515.632 1.849 40 0 KDABRO Cc1noc(C)c1C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888974 1066427276 /nfs/dbraw/zinc/42/72/76/1066427276.db2.gz DMOAALNVTWDGBM-VWNXMTODSA-N 1 0 589.715 1.185 40 0 KDABRO CC(C)C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888982 1066427359 /nfs/dbraw/zinc/42/73/59/1066427359.db2.gz DOOQMHOUFJCGMK-YADHBBJMSA-N 1 0 536.695 1.036 40 0 KDABRO O=C1NC2(CC[NH+](Cc3cccc(F)c3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889004 1066427118 /nfs/dbraw/zinc/42/71/18/1066427118.db2.gz DTFNLPKVAHFYLM-RPBOFIJWSA-N 1 0 588.702 1.720 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4cccnc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889018 1066427342 /nfs/dbraw/zinc/42/73/42/1066427342.db2.gz DWTFTRRXIBGAEE-RPWUZVMVSA-N 1 0 566.684 1.540 40 0 KDABRO COc1ccccc1C[NH+]1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889029 1066427325 /nfs/dbraw/zinc/42/73/25/1066427325.db2.gz DYZOAEOYJVZCOM-RTWAWAEBSA-N 1 0 515.632 1.753 40 0 KDABRO CC(C)(C)CC[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889032 1066427266 /nfs/dbraw/zinc/42/72/66/1066427266.db2.gz DZFLWLKVWPJPQI-PKTZIBPZSA-N 1 0 564.749 1.817 40 0 KDABRO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](CCC(F)(F)F)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889069 1066427968 /nfs/dbraw/zinc/42/79/68/1066427968.db2.gz FZYMMQPRBVNWHD-MSOLQXFVSA-N 1 0 572.610 1.292 40 0 KDABRO Cn1cc(C[NH+]2CCC3(CC2)CCOc2cc(C4CCOCC4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cn1 ZINC001548889070 1066427988 /nfs/dbraw/zinc/42/79/88/1066427988.db2.gz GBBDREUUFUMICX-RPWUZVMVSA-N 1 0 573.716 1.372 40 0 KDABRO Cc1noc(C)c1C[NH+]1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889073 1066427885 /nfs/dbraw/zinc/42/78/85/1066427885.db2.gz GECAHYCNQSLMTJ-QUCCMNQESA-N 1 0 504.609 1.349 40 0 KDABRO CC(C)c1ccc2c(c1)OCCC1(CC[NH+](Cc3cnn(C)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889481 1066427839 /nfs/dbraw/zinc/42/78/39/1066427839.db2.gz HBXTWFICBAVYRB-YADHBBJMSA-N 1 0 531.679 1.601 40 0 KDABRO O=C1NC2(CC[NH+](Cc3ccccc3F)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889514 1066428025 /nfs/dbraw/zinc/42/80/25/1066428025.db2.gz HEQJPFBVZFIKLV-CTNGQTDRSA-N 1 0 503.596 1.883 40 0 KDABRO O=C1NC2(CC[NH2+]CC2)CCOc2cc(-c3ccc(F)cc3F)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889537 1066427952 /nfs/dbraw/zinc/42/79/52/1066427952.db2.gz HNQZMXUEEPXHOX-XLIONFOSSA-N 1 0 507.559 1.777 40 0 KDABRO CC(C)CC[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889597 1066428102 /nfs/dbraw/zinc/42/81/02/1066428102.db2.gz HTYGFAVBOPUOCE-PKTZIBPZSA-N 1 0 550.722 1.427 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](CCC(F)(F)F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889602 1066427920 /nfs/dbraw/zinc/42/79/20/1066427920.db2.gz HZGSXLAAHIZUBQ-UXHICEINSA-N 1 0 571.622 1.897 40 0 KDABRO Cc1noc(C)c1C[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889604 1066428067 /nfs/dbraw/zinc/42/80/67/1066428067.db2.gz ICFKUAROYRPFJI-IRLDBZIGSA-N 1 0 585.687 1.144 40 0 KDABRO COc1cccc(-c2ccc3c(c2)OCCC2(CC[NH2+]CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548889615 1066428798 /nfs/dbraw/zinc/42/87/98/1066428798.db2.gz IRQNUFAVQPNGFV-CTNGQTDRSA-N 1 0 501.605 1.507 40 0 KDABRO CC(C)CC[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889617 1066428721 /nfs/dbraw/zinc/42/87/21/1066428721.db2.gz IWNLYFOENQQBDB-RTWAWAEBSA-N 1 0 546.694 1.385 40 0 KDABRO Cc1cccnc1C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889624 1066428853 /nfs/dbraw/zinc/42/88/53/1066428853.db2.gz JLTOYXUQRQCKEG-NOZRDPDXSA-N 1 0 585.727 1.284 40 0 KDABRO COc1ccccc1C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889846 1066428780 /nfs/dbraw/zinc/42/87/80/1066428780.db2.gz KXUKVFHLDGJYFS-RPBOFIJWSA-N 1 0 600.738 1.589 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](CC4CC4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548890182 1066428832 /nfs/dbraw/zinc/42/88/32/1066428832.db2.gz NBGQTUNQBDJWNG-YADHBBJMSA-N 1 0 529.663 1.354 40 0 KDABRO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3cccc(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548890249 1066428866 /nfs/dbraw/zinc/42/88/66/1066428866.db2.gz NPISHEJEAUDGKN-PKTZIBPZSA-N 1 0 584.674 1.679 40 0 KDABRO O=C1NC2(CC[NH+](CC3CC3)CC2)CCOc2cc(C3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890313 1066428675 /nfs/dbraw/zinc/42/86/75/1066428675.db2.gz OGRVMAUWJDTMCM-PKTZIBPZSA-N 1 0 533.691 1.848 40 0 KDABRO Cc1noc(C)c1C[NH+]1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890380 1066428684 /nfs/dbraw/zinc/42/86/84/1066428684.db2.gz OSPOGFZOOPQTJE-VWNXMTODSA-N 1 0 584.699 1.749 40 0 KDABRO O=C1NC2(CC[NH+](CC3CCCC3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890525 1066429725 /nfs/dbraw/zinc/42/97/25/1066429725.db2.gz RSVWMPFSZOYQEO-RPWUZVMVSA-N 1 0 562.733 1.571 40 0 KDABRO CCC[NH+]1CCC2(CC1)CCOc1cc(C3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890528 1066429719 /nfs/dbraw/zinc/42/97/19/1066429719.db2.gz RTCCMJGXZJPSAU-YADHBBJMSA-N 1 0 521.680 1.848 40 0 KDABRO O=C1NC2(CC[NH+](CCC(F)(F)F)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890594 1066429659 /nfs/dbraw/zinc/42/96/59/1066429659.db2.gz UCYMZLXVMHSJIT-UXHICEINSA-N 1 0 576.638 1.333 40 0 KDABRO O=C1NC2(CC[NH+](Cc3cccc(F)c3)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890618 1066429589 /nfs/dbraw/zinc/42/95/89/1066429589.db2.gz UHULAYLEUJNUSX-RTWAWAEBSA-N 1 0 503.596 1.883 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4ccncc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548890949 1066429628 /nfs/dbraw/zinc/42/96/28/1066429628.db2.gz VBAVARAQURVURI-RPWUZVMVSA-N 1 0 566.684 1.540 40 0 KDABRO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4ccccn4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548890993 1066429495 /nfs/dbraw/zinc/42/94/95/1066429495.db2.gz VKFZHIWBDWEVOE-RPWUZVMVSA-N 1 0 566.684 1.540 40 0 KDABRO Cc1cccnc1C[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891005 1066429608 /nfs/dbraw/zinc/42/96/08/1066429608.db2.gz VPLINDPFGCBEBV-GGAORHGYSA-N 1 0 581.699 1.243 40 0 KDABRO O=C1NC2(CC[NH+](CC3CCCCC3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891089 1066429437 /nfs/dbraw/zinc/42/94/37/1066429437.db2.gz WCILHJKTKWFTMV-RPBOFIJWSA-N 1 0 576.760 1.961 40 0 KDABRO CC(C)C[NH+]1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891104 1066429464 /nfs/dbraw/zinc/42/94/64/1066429464.db2.gz WHAUYPKTVQFFIH-YADHBBJMSA-N 1 0 531.679 1.600 40 0 KDABRO O=C1NC2(CC[NH+](Cc3ccccc3F)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891109 1066430169 /nfs/dbraw/zinc/43/01/69/1066430169.db2.gz WOJGOCMMKCZICY-NOZRDPDXSA-N 1 0 588.702 1.720 40 0 KDABRO COc1ccccc1C[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891112 1066430151 /nfs/dbraw/zinc/43/01/51/1066430151.db2.gz WRCLZESSBOBZKG-PKTZIBPZSA-N 1 0 596.710 1.548 40 0 KDABRO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](CC3CCCCC3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891124 1066430049 /nfs/dbraw/zinc/43/00/49/1066430049.db2.gz XPXIPRVGWLVNTK-PKTZIBPZSA-N 1 0 572.732 1.920 40 0 KDABRO Cn1cc(C[NH+]2CCC3(CC2)CCOc2cc(-c4cccnc4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cn1 ZINC001548891126 1066430219 /nfs/dbraw/zinc/43/02/19/1066430219.db2.gz XQZKGQPOBLESTE-RPWUZVMVSA-N 1 0 566.684 1.540 40 0 KDABRO CC(C)CC[NH+]1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891161 1066430038 /nfs/dbraw/zinc/43/00/38/1066430038.db2.gz YHASHHDRLAXFMG-PKTZIBPZSA-N 1 0 545.706 1.990 40 0 KDABRO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3ccccc3F)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891350 1066430062 /nfs/dbraw/zinc/43/00/62/1066430062.db2.gz ZTAIAKBVRWRLMH-GGAORHGYSA-N 1 0 584.674 1.679 40 0 KDABRO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](CC3CCCC3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891365 1066430024 /nfs/dbraw/zinc/43/00/24/1066430024.db2.gz ZZXBKRGBPNWDCM-YADHBBJMSA-N 1 0 558.705 1.530 40 0 KDABRO Cc1cc(=O)oc2cc(N[C@@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)[NH2+][C@@H](C)O)ccc12 ZINC001569989272 1066432156 /nfs/dbraw/zinc/43/21/56/1066432156.db2.gz ZYQYVNMMFPWTJT-IDPPLZKOSA-N 1 0 615.650 1.624 40 0 KDABRO Cc1cc(=O)oc2cc(N[C@@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)[NH2+][C@H](C)O)ccc12 ZINC001569989273 1066432071 /nfs/dbraw/zinc/43/20/71/1066432071.db2.gz ZYQYVNMMFPWTJT-JVDWHEDZSA-N 1 0 615.650 1.624 40 0 KDABRO Cc1cc(=O)oc2cc(N[C@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)[NH2+][C@H](C)O)ccc12 ZINC001569989274 1066432034 /nfs/dbraw/zinc/43/20/34/1066432034.db2.gz ZYQYVNMMFPWTJT-KOMKCCMPSA-N 1 0 615.650 1.624 40 0 KDABRO Cc1cc(=O)oc2cc(N[C@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)[NH2+][C@@H](C)O)ccc12 ZINC001569989275 1066432195 /nfs/dbraw/zinc/43/21/95/1066432195.db2.gz ZYQYVNMMFPWTJT-SXFZBGDPSA-N 1 0 615.650 1.624 40 0 KDABRO CC(C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)C(=O)N12 ZINC001569992321 1066432220 /nfs/dbraw/zinc/43/22/20/1066432220.db2.gz BGHDUTQZGWOQIA-VSHUXPDVSA-N 1 0 533.629 1.404 40 0 KDABRO