smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1cc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000001533167 561676609 /nfs/dbraw/zinc/67/66/09/561676609.db2.gz UGQSGQACSVHJAZ-CYBMUJFWSA-N 1 0 515.013 0.791 1 0 KCAFRO C[C@@H]1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)NCCCCNC(N)=[NH2+])C1 ZINC000003807285 561682612 /nfs/dbraw/zinc/68/26/12/561682612.db2.gz XEEMSMVEWYEKLY-VOQZNFBZSA-N 1 0 532.667 0.486 1 0 KCAFRO COC(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(N)=[NH2+])C1 ZINC000003807339 561682752 /nfs/dbraw/zinc/68/27/52/561682752.db2.gz COLLEBNQWLYCDQ-FUDKSRODSA-N 1 0 572.688 0.762 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000003831647 561683427 /nfs/dbraw/zinc/68/34/27/561683427.db2.gz JWNJPEKBZMEXIU-ONTIZHBOSA-N 1 0 530.651 0.192 1 0 in-vitro KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1 ZINC000003831669 561683431 /nfs/dbraw/zinc/68/34/31/561683431.db2.gz LAGUWJUZJRIYRI-UFYCRDLUSA-N 1 0 539.662 0.908 1 0 KCAFRO COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C ZINC000003834127 561683761 /nfs/dbraw/zinc/68/37/61/561683761.db2.gz KIRQVCXFBXDMRQ-NRFANRHFSA-N 1 0 565.718 0.898 1 0 KCAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)CO)CC2)c1 ZINC000003834133 561683762 /nfs/dbraw/zinc/68/37/62/561683762.db2.gz MXUBWWVCAQOBKL-QHCPKHFHSA-N 1 0 523.615 0.677 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000003920629 561685638 /nfs/dbraw/zinc/68/56/38/561685638.db2.gz MJJAYEGWCITMLQ-FICWDCRRSA-N 1 0 702.809 0.372 1 0 KCAFRO COC(=O)CC[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000003934264 561688169 /nfs/dbraw/zinc/68/81/69/561688169.db2.gz UGMJBIQDIGADIP-VQTJNVASSA-N 1 0 621.742 0.070 1 0 KCAFRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C ZINC000003935186 561688369 /nfs/dbraw/zinc/68/83/69/561688369.db2.gz IUDCAKKZLXFOQA-QJAPXLAMSA-N 1 0 577.723 0.162 1 0 in-vivo KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)CNC1=O ZINC000003948954 561690282 /nfs/dbraw/zinc/69/02/82/561690282.db2.gz WTVAGRLSKNGDBG-GRAZNTHLSA-N 1 0 676.844 0.766 1 0 KCAFRO NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1 ZINC000003950794 561690488 /nfs/dbraw/zinc/69/04/88/561690488.db2.gz NWIZWPMWIKFVDY-XMMPIXPASA-N 1 0 546.573 0.869 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1 ZINC000003954730 561690843 /nfs/dbraw/zinc/69/08/43/561690843.db2.gz LAGUWJUZJRIYRI-ZCNNSNEGSA-N 1 0 539.662 0.908 1 0 KCAFRO COc1ccc(OC)c(S(=O)(=O)N[C@H]2CCCCN(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1 ZINC000003964831 561691373 /nfs/dbraw/zinc/69/13/73/561691373.db2.gz ALOPDNVJVANFIV-IBGZPJMESA-N 1 0 517.608 0.964 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1 ZINC000004423861 561694907 /nfs/dbraw/zinc/69/49/07/561694907.db2.gz LGGUFBYXMLCOMY-FQEVSTJZSA-N 1 0 571.685 0.760 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1=O)C(=O)c1nccs1 ZINC000004423871 561694859 /nfs/dbraw/zinc/69/48/59/561694859.db2.gz FDTXALAYOAEXNF-QKAYDNCFSA-N 1 0 547.663 0.219 1 0 KCAFRO COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000005494068 561696077 /nfs/dbraw/zinc/69/60/77/561696077.db2.gz JBLYSROWMYWYDY-AWRGLXIESA-N 1 0 558.661 0.255 1 0 KCAFRO NC(=[NH2+])Nc1ccc(C[C@H]([NH3+])C(=O)NCC(=O)[C@H](CC(=O)[O-])c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000005580541 561697022 /nfs/dbraw/zinc/69/70/22/561697022.db2.gz YDIZJLWUURRPFM-RYUDHWBXSA-N 1 0 513.433 0.294 1 0 KCAFRO NC(=[NH2+])Nc1ccc(C[C@@H]([NH3+])C(=O)NCC(=O)[C@H](CC(=O)[O-])c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000005580548 561697084 /nfs/dbraw/zinc/69/70/84/561697084.db2.gz YDIZJLWUURRPFM-NWDGAFQWSA-N 1 0 513.433 0.294 1 0 KCAFRO NC(=[NH2+])NCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000013436164 561711841 /nfs/dbraw/zinc/71/18/41/561711841.db2.gz BWHDAWLDBMTRHJ-FPOVZHCZSA-N 1 0 518.640 0.240 1 0 KCAFRO NC(=[NH2+])NCCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000013436168 561711854 /nfs/dbraw/zinc/71/18/54/561711854.db2.gz ZOKROEKJXUVOJW-UNMCSNQZSA-N 1 0 532.667 0.630 1 0 KCAFRO NC(=[NH2+])N1CCC[C@@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000013436172 561711865 /nfs/dbraw/zinc/71/18/65/561711865.db2.gz JWNJPEKBZMEXIU-URVUXULASA-N 1 0 530.651 0.192 1 0 KCAFRO NC(=[NH2+])N1CCC(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013436175 561711862 /nfs/dbraw/zinc/71/18/62/561711862.db2.gz FKELEGYESNNKKG-UNMCSNQZSA-N 1 0 530.651 0.192 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000013436180 561711840 /nfs/dbraw/zinc/71/18/40/561711840.db2.gz SOEYMNRSGQIVRP-PMACEKPBSA-N 1 0 500.625 0.831 1 0 KCAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000013472272 561714220 /nfs/dbraw/zinc/71/42/20/561714220.db2.gz WTKDWDKXOKQFSN-VABKMULXSA-N 1 0 509.607 0.281 1 0 KCAFRO COC(=O)[C@@H](C[NH2+]Cc1ccccc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489355 561715705 /nfs/dbraw/zinc/71/57/05/561715705.db2.gz OQFCAQPTXFOLTI-VQTJNVASSA-N 1 0 507.551 0.028 1 0 KCAFRO COC(=O)[C@H](C[NH2+]Cc1ccccc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489356 561715753 /nfs/dbraw/zinc/71/57/53/561715753.db2.gz OQFCAQPTXFOLTI-PMACEKPBSA-N 1 0 507.551 0.028 1 0 KCAFRO COC(=O)[C@@H](C[NH2+]Cc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489357 561715762 /nfs/dbraw/zinc/71/57/62/561715762.db2.gz OQFCAQPTXFOLTI-WOJBJXKFSA-N 1 0 507.551 0.028 1 0 KCAFRO COC(=O)[C@H](C[NH2+]Cc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489358 561715696 /nfs/dbraw/zinc/71/56/96/561715696.db2.gz OQFCAQPTXFOLTI-UXHICEINSA-N 1 0 507.551 0.028 1 0 KCAFRO CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@@H]1[NH3+] ZINC000013493056 561716539 /nfs/dbraw/zinc/71/65/39/561716539.db2.gz IMLVDZRNXHKROA-MHMFGPJMSA-N 1 0 509.308 0.375 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCC[NH2+]C1)C(C)C)C(=O)NCc1ccccc1 ZINC000013559844 561719619 /nfs/dbraw/zinc/71/96/19/561719619.db2.gz XVYKYGYKIXFZFK-VABKMULXSA-N 1 0 515.655 0.371 1 0 KCAFRO NC(=O)[C@@H]1CS[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000013643273 561722335 /nfs/dbraw/zinc/72/23/35/561722335.db2.gz BVYKBUHRHISHAP-QXNYZMARSA-N 1 0 511.648 0.497 1 0 KCAFRO NC(=O)[C@@H]1CS[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000013643276 561722310 /nfs/dbraw/zinc/72/23/10/561722310.db2.gz BVYKBUHRHISHAP-XHVFSLISSA-N 1 0 511.648 0.497 1 0 KCAFRO NC(=O)[C@@H]1CS[C@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000013643278 561722275 /nfs/dbraw/zinc/72/22/75/561722275.db2.gz BVYKBUHRHISHAP-NPKKMJAZSA-N 1 0 511.648 0.497 1 0 KCAFRO NC(=O)[C@@H]1CS[C@@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000013643280 561722318 /nfs/dbraw/zinc/72/23/18/561722318.db2.gz BVYKBUHRHISHAP-AXCBGKTRSA-N 1 0 511.648 0.497 1 0 KCAFRO CC(=O)OCCN1C(=O)c2c(c(SC(N)=[NH2+])nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1=O ZINC000013644563 561722459 /nfs/dbraw/zinc/72/24/59/561722459.db2.gz DZTYPAPRGHQFAY-UHFFFAOYSA-N 1 0 507.550 0.400 1 0 KCAFRO NC(=[NH2+])N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1 ZINC000013739745 561725832 /nfs/dbraw/zinc/72/58/32/561725832.db2.gz IZMAXBVTGIAJJW-AVRDEDQJSA-N 1 0 530.651 0.457 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1 ZINC000013739746 561725837 /nfs/dbraw/zinc/72/58/37/561725837.db2.gz IZMAXBVTGIAJJW-GCJKJVERSA-N 1 0 530.651 0.457 1 0 KCAFRO CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775834 561728395 /nfs/dbraw/zinc/72/83/95/561728395.db2.gz TVOQJAYRGQHLJK-HJWJTTGWSA-N 1 0 509.570 0.538 1 0 KCAFRO CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775835 561728524 /nfs/dbraw/zinc/72/85/24/561728524.db2.gz TVOQJAYRGQHLJK-IWCQGFGOSA-N 1 0 509.570 0.538 1 0 KCAFRO NC(=[NH2+])NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc43)C(=O)N12 ZINC000013781160 561729253 /nfs/dbraw/zinc/72/92/53/561729253.db2.gz CJYKZQILFQDAQZ-AOIWGVFYSA-N 1 0 504.638 0.540 1 0 KCAFRO NC(=[NH2+])NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc43)C(=O)N12 ZINC000013781163 561729256 /nfs/dbraw/zinc/72/92/56/561729256.db2.gz CJYKZQILFQDAQZ-LNLFQRSKSA-N 1 0 504.638 0.540 1 0 KCAFRO NS(=O)(=O)c1cc(C(=O)NCC[NH2+]C[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861202 561734566 /nfs/dbraw/zinc/73/45/66/561734566.db2.gz UGQSGQACSVHJAZ-ZDUSSCGKSA-N 1 0 515.013 0.791 1 0 KCAFRO NC(=[NH2+])c1cccc(C2=NO[C@@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1 ZINC000014096405 561736561 /nfs/dbraw/zinc/73/65/61/561736561.db2.gz NWIZWPMWIKFVDY-DEOSSOPVSA-N 1 0 546.573 0.869 1 0 KCAFRO CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+]CSC2(C)C)C(C)(C)S1 ZINC000014943087 561740712 /nfs/dbraw/zinc/74/07/12/561740712.db2.gz APXHKVJRHHJRLS-KCOOYEKVSA-N 1 0 564.778 0.333 1 0 KCAFRO NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000014951668 553522447 /nfs/dbraw/zinc/52/24/47/553522447.db2.gz HWGSOAJXZHSMGE-ACIOBRDBSA-N 1 0 520.590 0.063 1 0 KCAFRO NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000014951673 553522372 /nfs/dbraw/zinc/52/23/72/553522372.db2.gz HWGSOAJXZHSMGE-AKIFATBCSA-N 1 0 520.590 0.063 1 0 KCAFRO NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000014951678 553522401 /nfs/dbraw/zinc/52/24/01/553522401.db2.gz HWGSOAJXZHSMGE-PUHATCMVSA-N 1 0 520.590 0.063 1 0 in-vitro KCAFRO CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000014953449 561746639 /nfs/dbraw/zinc/74/66/39/561746639.db2.gz JAKBYSTWCHUQOK-FQUZAXHOSA-N 1 0 535.645 0.799 1 0 in-vivo KCAFRO CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000014953459 561746628 /nfs/dbraw/zinc/74/66/28/561746628.db2.gz JAKBYSTWCHUQOK-OJJQZRKESA-N 1 0 535.645 0.799 1 0 KCAFRO CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000014954120 581099250 /nfs/dbraw/zinc/09/92/50/581099250.db2.gz GHEDXAXQQMZPLE-CWBXHPNXSA-N 1 0 545.681 0.377 1 0 in-vitro KCAFRO CC(=O)NCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000014977507 561752317 /nfs/dbraw/zinc/75/23/17/561752317.db2.gz OBOLPKMJYZNIHK-LJQANCHMSA-N 1 0 504.592 0.427 1 0 KCAFRO CC(=O)N[C@@H]1CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)[NH3+])C1 ZINC000014977510 561752313 /nfs/dbraw/zinc/75/23/13/561752313.db2.gz QFFIHUHLUGLDBF-RTBURBONSA-N 1 0 502.576 0.132 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000016051590 561753771 /nfs/dbraw/zinc/75/37/71/561753771.db2.gz RLZYVXBJYQEXBP-RPBOFIJWSA-N 1 0 567.668 0.769 1 0 in-vitro KCAFRO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000017654521 561757609 /nfs/dbraw/zinc/75/76/09/561757609.db2.gz MVUYXNQARFGHMJ-UBLBMGLWSA-N 1 0 545.640 0.707 1 0 in-vivo KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CS[C@H]([C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000022933613 561760543 /nfs/dbraw/zinc/76/05/43/561760543.db2.gz BJUGNOVJAQBUJC-QXNYZMARSA-N 1 0 511.648 0.497 1 0 KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CS[C@@H]([C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000022933616 561760384 /nfs/dbraw/zinc/76/03/84/561760384.db2.gz BJUGNOVJAQBUJC-XHVFSLISSA-N 1 0 511.648 0.497 1 0 KCAFRO C[C@@H](NC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(N)=[NH2+])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000026020820 561766730 /nfs/dbraw/zinc/76/67/30/561766730.db2.gz ZHNDEXGOVQQIKA-KGLIPLIRSA-N 1 0 559.628 0.002 1 0 KCAFRO C[C@H](NC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(N)=[NH2+])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000026020827 561766721 /nfs/dbraw/zinc/76/67/21/561766721.db2.gz ZHNDEXGOVQQIKA-KBPBESRZSA-N 1 0 559.628 0.002 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2c[nH]c3ccccc23)CC1 ZINC000026145349 561767036 /nfs/dbraw/zinc/76/70/36/561767036.db2.gz MLJHEWVTLIIQIQ-HSZRJFAPSA-N 1 0 525.635 0.678 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2c[nH]c3ccccc23)CC1 ZINC000026145356 561767026 /nfs/dbraw/zinc/76/70/26/561767026.db2.gz MLJHEWVTLIIQIQ-QHCPKHFHSA-N 1 0 525.635 0.678 1 0 KCAFRO CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026172534 561770254 /nfs/dbraw/zinc/77/02/54/561770254.db2.gz MHZLWNSONZPKGV-ROMXMSMSSA-N 1 0 618.776 0.623 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026172540 561770232 /nfs/dbraw/zinc/77/02/32/561770232.db2.gz MHZLWNSONZPKGV-KTHKBMNISA-N 1 0 618.776 0.623 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026252245 561774292 /nfs/dbraw/zinc/77/42/92/561774292.db2.gz IGVJHKIPOHEGRJ-CQJMVLFOSA-N 1 0 594.713 0.113 1 0 KCAFRO [NH3+][C@H]1CCCCNC(=O)CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O ZINC000026252735 561774347 /nfs/dbraw/zinc/77/43/47/561774347.db2.gz DARMIPFDISDYGY-ZEQRLZLVSA-N 1 0 564.643 0.669 1 0 KCAFRO C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O ZINC000026262012 561775591 /nfs/dbraw/zinc/77/55/91/561775591.db2.gz SOLGEXWMHBGXCY-SZOBAZRNSA-N 1 0 509.607 0.361 1 0 KCAFRO Cn1c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCC[NH3+])cc4)cc3)nc2c(=O)n(C)c1=O ZINC000026267766 561776469 /nfs/dbraw/zinc/77/64/69/561776469.db2.gz ZGQHKMQJULTWHJ-UHFFFAOYSA-N 1 0 505.535 0.262 1 0 KCAFRO CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O ZINC000026270220 561777146 /nfs/dbraw/zinc/77/71/46/561777146.db2.gz ATWURJJJKREKHL-OJJQZRKESA-N 1 0 537.661 0.997 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026277179 561778484 /nfs/dbraw/zinc/77/84/84/561778484.db2.gz JQZWFTZURMFCOA-QORCZRPOSA-N 1 0 682.766 0.998 1 0 KCAFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(N)=[NH2+])[C@@H]4O)N3C2=O)C1 ZINC000026280328 561779012 /nfs/dbraw/zinc/77/90/12/561779012.db2.gz BTGCZDIQOWWXRP-HFGHJUJVSA-N 1 0 561.709 0.274 1 0 KCAFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(N)=[NH2+])[C@@H]4O)N3C2=O)C1 ZINC000026280332 561779029 /nfs/dbraw/zinc/77/90/29/561779029.db2.gz BTGCZDIQOWWXRP-SATKKAHCSA-N 1 0 561.709 0.274 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026284583 561779531 /nfs/dbraw/zinc/77/95/31/561779531.db2.gz OWKBKQWITFNVIC-ZJZGAYNASA-N 1 0 668.739 0.656 1 0 KCAFRO CCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(N)=O ZINC000026284649 561779548 /nfs/dbraw/zinc/77/95/48/561779548.db2.gz GWQQGZSDUVJZEX-JBXUNAHCSA-N 1 0 614.769 0.114 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCC(F)(F)F)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026290346 561780552 /nfs/dbraw/zinc/78/05/52/561780552.db2.gz OWKBKQWITFNVIC-XQUALCHDSA-N 1 0 668.739 0.656 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)c4cccc5ccccc54)C(=O)N32)[C@@H]1O ZINC000026290685 561780551 /nfs/dbraw/zinc/78/05/51/561780551.db2.gz WVMPDSGIEWZIGF-ZKEZPVKKSA-N 1 0 542.662 0.823 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)c4cccc5ccccc54)C(=O)N32)[C@H]1O ZINC000026290689 561780462 /nfs/dbraw/zinc/78/04/62/561780462.db2.gz WVMPDSGIEWZIGF-OFPJEICFSA-N 1 0 542.662 0.823 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026292265 561780740 /nfs/dbraw/zinc/78/07/40/561780740.db2.gz DXQGEBWVWCTRNY-XQUALCHDSA-N 1 0 668.739 0.656 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026375673 561781743 /nfs/dbraw/zinc/78/17/43/561781743.db2.gz DXQGEBWVWCTRNY-ZJZGAYNASA-N 1 0 668.739 0.656 1 0 KCAFRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C ZINC000026389193 561785297 /nfs/dbraw/zinc/78/52/97/561785297.db2.gz IUDCAKKZLXFOQA-YESODJHCSA-N 1 0 577.723 0.162 1 0 KCAFRO CC(=O)N[C@H](C(=O)NCCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O ZINC000026389759 561785478 /nfs/dbraw/zinc/78/54/78/561785478.db2.gz JPSJKHADXVBCMI-FSAHKVHBSA-N 1 0 539.677 0.872 1 0 KCAFRO CC(=O)N[C@H](C(=O)NCCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@H](C)O ZINC000026389763 561785457 /nfs/dbraw/zinc/78/54/57/561785457.db2.gz JPSJKHADXVBCMI-CCOBIDFTSA-N 1 0 539.677 0.872 1 0 KCAFRO C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)NCC[NH3+] ZINC000026394383 561786556 /nfs/dbraw/zinc/78/65/56/561786556.db2.gz XPOCPCVTPJLIHS-GSEJNISDSA-N 1 0 533.563 0.400 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1 ZINC000026397483 561787376 /nfs/dbraw/zinc/78/73/76/561787376.db2.gz IOTMESNHTFSKOB-RJGXRXQPSA-N 1 0 656.791 0.165 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC[NH3+])C(C)C)C(N)=O ZINC000026402376 561788734 /nfs/dbraw/zinc/78/87/34/561788734.db2.gz LDHHIRRNVJPPGJ-IVIIFCHOSA-N 1 0 560.740 0.895 1 0 KCAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)NC1(C(N)=O)CCCC1 ZINC000026468109 561789948 /nfs/dbraw/zinc/78/99/48/561789948.db2.gz SPQPFCUBGNFBBD-JBACZVJFSA-N 1 0 546.669 0.377 1 0 KCAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(N)=O ZINC000026469001 561790112 /nfs/dbraw/zinc/79/01/12/561790112.db2.gz DFMZPEGTLXIMQA-VMXMFDLUSA-N 1 0 566.725 0.186 1 0 KCAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)c1ccccc1 ZINC000026471805 561790630 /nfs/dbraw/zinc/79/06/30/561790630.db2.gz YITWWOAOSLONDA-HCUBDLJJSA-N 1 0 568.675 0.805 1 0 KCAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026471891 561790691 /nfs/dbraw/zinc/79/06/91/561790691.db2.gz HHKDFYRBBJFURY-QESAQDPVSA-N 1 0 548.685 0.479 1 0 KCAFRO CCCC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000026476505 561791026 /nfs/dbraw/zinc/79/10/26/561791026.db2.gz BYYGKIBKXHSGBW-YGXYGYJOSA-N 1 0 737.866 0.699 1 0 KCAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(N)=O ZINC000026481875 561791858 /nfs/dbraw/zinc/79/18/58/561791858.db2.gz QCBTXQQQAXHKPV-QGQQZZQASA-N 1 0 588.731 0.737 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026483001 561792004 /nfs/dbraw/zinc/79/20/04/561792004.db2.gz UXGIOYDDYMEKLJ-HJOGWXRNSA-N 1 0 541.649 0.139 1 0 KCAFRO CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(N)=O ZINC000026483363 561792083 /nfs/dbraw/zinc/79/20/83/561792083.db2.gz KXCFYCXIIFCVSM-QESAQDPVSA-N 1 0 548.685 0.623 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COC[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026483597 561792116 /nfs/dbraw/zinc/79/21/16/561792116.db2.gz YSDVEHQFIJYTPC-RYCFVGSHSA-N 1 0 555.676 0.527 1 0 KCAFRO COc1ccc(C[C@H](NC(=O)c2ccc(C(N)=[NH2+])cc2)C(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CCCNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026484968 561792238 /nfs/dbraw/zinc/79/22/38/561792238.db2.gz FCMUGMGDVNHMEO-NSOVKSMOSA-N 1 0 684.754 0.939 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026491199 561793251 /nfs/dbraw/zinc/79/32/51/561793251.db2.gz VSYXEKUXZPUSDL-HJOGWXRNSA-N 1 0 557.717 0.999 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)COC[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026493219 561793785 /nfs/dbraw/zinc/79/37/85/561793785.db2.gz WXVMXEUPLSLIAE-XWGVYQGASA-N 1 0 541.649 0.139 1 0 KCAFRO NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026504948 561796403 /nfs/dbraw/zinc/79/64/03/561796403.db2.gz BPQXCHUOSLLJPB-LFUAHHFFSA-N 1 0 573.694 0.253 1 0 KCAFRO NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026504952 561796409 /nfs/dbraw/zinc/79/64/09/561796409.db2.gz BPQXCHUOSLLJPB-PBBSMKDJSA-N 1 0 573.694 0.253 1 0 KCAFRO NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000026504955 561796437 /nfs/dbraw/zinc/79/64/37/561796437.db2.gz BPQXCHUOSLLJPB-WJIUBRHESA-N 1 0 573.694 0.253 1 0 KCAFRO NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000026504959 561796389 /nfs/dbraw/zinc/79/63/89/561796389.db2.gz BPQXCHUOSLLJPB-MFSUNSPSSA-N 1 0 573.694 0.253 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(N)=O ZINC000026505757 561796575 /nfs/dbraw/zinc/79/65/75/561796575.db2.gz JHSUCJLXWKHPRR-XZOQPEGZSA-N 1 0 535.649 0.135 1 0 KCAFRO CC(C)N(C(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026507186 561796834 /nfs/dbraw/zinc/79/68/34/561796834.db2.gz JDQSBQAJGDWIQW-WSOYEBOPSA-N 1 0 559.708 0.717 1 0 KCAFRO CC(C)N(C(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026507192 561796818 /nfs/dbraw/zinc/79/68/18/561796818.db2.gz JDQSBQAJGDWIQW-ZKGSSEMHSA-N 1 0 559.708 0.717 1 0 KCAFRO CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026508052 561796952 /nfs/dbraw/zinc/79/69/52/561796952.db2.gz GHEDXAXQQMZPLE-LDVJMBRRSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026508056 561796934 /nfs/dbraw/zinc/79/69/34/561796934.db2.gz GHEDXAXQQMZPLE-LUKWVAJMSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)N(C(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026508650 561796983 /nfs/dbraw/zinc/79/69/83/561796983.db2.gz JDQSBQAJGDWIQW-ROHNOIKCSA-N 1 0 559.708 0.717 1 0 KCAFRO CC(C)N(C(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026508655 561796907 /nfs/dbraw/zinc/79/69/07/561796907.db2.gz JDQSBQAJGDWIQW-NGSHPTGOSA-N 1 0 559.708 0.717 1 0 KCAFRO CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026566635 561797091 /nfs/dbraw/zinc/79/70/91/561797091.db2.gz FNDCTIJEBNYHCS-ASDGIDEWSA-N 1 0 581.714 0.723 1 0 KCAFRO CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026566639 561797295 /nfs/dbraw/zinc/79/72/95/561797295.db2.gz FNDCTIJEBNYHCS-CQJMVLFOSA-N 1 0 581.714 0.723 1 0 KCAFRO CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026566643 561797250 /nfs/dbraw/zinc/79/72/50/561797250.db2.gz FNDCTIJEBNYHCS-QEGGNFSNSA-N 1 0 581.714 0.723 1 0 KCAFRO CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026566647 561797269 /nfs/dbraw/zinc/79/72/69/561797269.db2.gz FNDCTIJEBNYHCS-SSUZURRFSA-N 1 0 581.714 0.723 1 0 KCAFRO CC(C)C[N@@H+](CC(=O)NC(C)(C)C)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026572747 561798400 /nfs/dbraw/zinc/79/84/00/561798400.db2.gz XXSZGYPYPIZDBI-XPWALMASSA-N 1 0 547.697 0.480 1 0 KCAFRO CC(C)(C)OC(=O)N[C@@H]1CCC(=O)N([C@@H](CCCC[NH3+])C(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000026573120 561798561 /nfs/dbraw/zinc/79/85/61/561798561.db2.gz WCRSERAXXGIRRJ-QRVBRYPASA-N 1 0 503.600 0.739 1 0 KCAFRO CC(C)C[N@@H+](CC(=O)NC(C)(C)C)C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026573227 561798541 /nfs/dbraw/zinc/79/85/41/561798541.db2.gz XXSZGYPYPIZDBI-VJBWXMMDSA-N 1 0 547.697 0.480 1 0 KCAFRO COc1ccc2c(c1)N(CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O)C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CC2 ZINC000026574878 561798945 /nfs/dbraw/zinc/79/89/45/561798945.db2.gz FEHUMILJOHPBKO-AWRGLXIESA-N 1 0 558.661 0.255 1 0 KCAFRO COc1ccc2c(c1)N(CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O)C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CC2 ZINC000026574880 561798948 /nfs/dbraw/zinc/79/89/48/561798948.db2.gz FEHUMILJOHPBKO-HFMPRLQTSA-N 1 0 558.661 0.255 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3CC[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000026574928 561798921 /nfs/dbraw/zinc/79/89/21/561798921.db2.gz VBWQNCMYUXVASP-MZKRTTBSSA-N 1 0 528.635 0.246 1 0 KCAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3CC[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@H]1O ZINC000026574930 561798951 /nfs/dbraw/zinc/79/89/51/561798951.db2.gz VBWQNCMYUXVASP-MIZPHKNDSA-N 1 0 528.635 0.246 1 0 KCAFRO COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000026574933 561798936 /nfs/dbraw/zinc/79/89/36/561798936.db2.gz JBLYSROWMYWYDY-HFMPRLQTSA-N 1 0 558.661 0.255 1 0 KCAFRO COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000026575581 561799283 /nfs/dbraw/zinc/79/92/83/561799283.db2.gz BZIOCUVNHKVFDQ-MZLICYQSSA-N 1 0 558.661 0.255 1 0 KCAFRO COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000026575582 561799287 /nfs/dbraw/zinc/79/92/87/561799287.db2.gz BZIOCUVNHKVFDQ-SKPFHBQLSA-N 1 0 558.661 0.255 1 0 KCAFRO COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000026576378 561800275 /nfs/dbraw/zinc/80/02/75/561800275.db2.gz DRTWJAWLWULICG-AWRGLXIESA-N 1 0 564.709 0.635 1 0 KCAFRO COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000026576379 561800166 /nfs/dbraw/zinc/80/01/66/561800166.db2.gz DRTWJAWLWULICG-HFMPRLQTSA-N 1 0 564.709 0.635 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026578887 561803918 /nfs/dbraw/zinc/80/39/18/561803918.db2.gz PEOUPURBSIPXLE-KRCBVYEFSA-N 1 0 711.828 0.017 1 0 KCAFRO CC1(C)SCCSC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O ZINC000026638476 561806196 /nfs/dbraw/zinc/80/61/96/561806196.db2.gz LPNIKGPUPANXLO-MYDTUXCISA-N 1 0 587.768 0.703 1 0 KCAFRO CC1(C)SCCSC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O ZINC000026639355 561806328 /nfs/dbraw/zinc/80/63/28/561806328.db2.gz TUBSLXKBCFFBPE-MYDTUXCISA-N 1 0 571.769 0.997 1 0 KCAFRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026645367 561807320 /nfs/dbraw/zinc/80/73/20/561807320.db2.gz FHGKRDSJQVIFAG-WCJQXVFBSA-N 1 0 599.733 0.373 1 0 KCAFRO NC(=[NH2+])c1cccc(C2=NO[C@@](Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1 ZINC000026662300 561810411 /nfs/dbraw/zinc/81/04/11/561810411.db2.gz IGNSBDLQAZHCTR-QHCPKHFHSA-N 1 0 547.561 0.264 1 0 KCAFRO NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1 ZINC000026662306 561810471 /nfs/dbraw/zinc/81/04/71/561810471.db2.gz IGNSBDLQAZHCTR-HSZRJFAPSA-N 1 0 547.561 0.264 1 0 KCAFRO COc1ccccc1OC[C@@H](O)CN1CC[NH+](CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1 ZINC000026723668 561815555 /nfs/dbraw/zinc/81/55/55/561815555.db2.gz ZWNDRZDPXQTVSZ-IBGZPJMESA-N 1 0 501.584 0.352 1 0 KCAFRO COc1ccccc1OC[C@H](O)CN1CC[NH+](CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1 ZINC000026723676 561815543 /nfs/dbraw/zinc/81/55/43/561815543.db2.gz ZWNDRZDPXQTVSZ-LJQANCHMSA-N 1 0 501.584 0.352 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O ZINC000026736592 561817619 /nfs/dbraw/zinc/81/76/19/561817619.db2.gz TWCDKVREOXEJMY-XPNTWCBSSA-N 1 0 555.680 0.622 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O ZINC000026737019 561817669 /nfs/dbraw/zinc/81/76/69/561817669.db2.gz LKXZNTIDADHWEU-BHIFYINESA-N 1 0 555.680 0.102 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O ZINC000026737972 581097318 /nfs/dbraw/zinc/09/73/18/581097318.db2.gz KNWUAZPNEHMDPN-TZRRMPRUSA-N 1 0 583.734 0.883 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)[C@@H]1O ZINC000026738227 561817776 /nfs/dbraw/zinc/81/77/76/561817776.db2.gz KQAZEXBBNGDMFJ-OUJSJNLKSA-N 1 0 585.750 0.674 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)[C@H]1O ZINC000026738232 561817753 /nfs/dbraw/zinc/81/77/53/561817753.db2.gz KQAZEXBBNGDMFJ-TWZJLLKVSA-N 1 0 585.750 0.674 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O ZINC000026738655 561817788 /nfs/dbraw/zinc/81/77/88/561817788.db2.gz CAAKGZMZBILONA-TZRRMPRUSA-N 1 0 583.734 0.883 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)C1=O ZINC000026739679 561817941 /nfs/dbraw/zinc/81/79/41/561817941.db2.gz IPVKRYOBGSSQMP-IBHPWDLASA-N 1 0 702.857 0.830 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O ZINC000026748214 561819196 /nfs/dbraw/zinc/81/91/96/561819196.db2.gz OEMJWWPUTLNCBD-XPWALMASSA-N 1 0 569.707 0.492 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817460 561820465 /nfs/dbraw/zinc/82/04/65/561820465.db2.gz JOVGJHOXVOWVBL-YCXOGWGTSA-N 1 0 571.723 0.305 1 0 KCAFRO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817465 561820522 /nfs/dbraw/zinc/82/05/22/561820522.db2.gz JOVGJHOXVOWVBL-KEOOTSPTSA-N 1 0 571.723 0.305 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817469 561820471 /nfs/dbraw/zinc/82/04/71/561820471.db2.gz JOVGJHOXVOWVBL-VMAPGKTHSA-N 1 0 571.723 0.305 1 0 KCAFRO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817475 561820476 /nfs/dbraw/zinc/82/04/76/561820476.db2.gz JOVGJHOXVOWVBL-KFEALIJWSA-N 1 0 571.723 0.305 1 0 KCAFRO CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)NCC(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F ZINC000026822393 561821348 /nfs/dbraw/zinc/82/13/48/561821348.db2.gz CHUNZFVEPFJQIA-WMZOPIPTSA-N 1 0 557.574 0.723 1 0 KCAFRO CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)NCC(=O)N[C@H](Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F ZINC000026822398 561821392 /nfs/dbraw/zinc/82/13/92/561821392.db2.gz CHUNZFVEPFJQIA-AEFFLSMTSA-N 1 0 557.574 0.723 1 0 KCAFRO COc1cc(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C ZINC000026830934 561822947 /nfs/dbraw/zinc/82/29/47/561822947.db2.gz KIRQVCXFBXDMRQ-OAQYLSRUSA-N 1 0 565.718 0.898 1 0 KCAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1 ZINC000026831854 561823093 /nfs/dbraw/zinc/82/30/93/561823093.db2.gz GULIIAZVWMBOEQ-NFGXINMFSA-N 1 0 602.692 0.288 1 0 KCAFRO CC1(C)[C@@H]2CC[C@@]1(CCS(=O)(=O)N[C@@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2 ZINC000026831877 581093059 /nfs/dbraw/zinc/09/30/59/581093059.db2.gz JNPJLUMJGJWVKP-YZIHRLCOSA-N 1 0 581.761 0.690 1 0 KCAFRO CC1(C)[C@@H]2CC[C@@]1(CCS(=O)(=O)N[C@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2 ZINC000026834199 581092956 /nfs/dbraw/zinc/09/29/56/581092956.db2.gz JNPJLUMJGJWVKP-IPVFLDMMSA-N 1 0 581.761 0.690 1 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ZINC000027188387 561843036 /nfs/dbraw/zinc/84/30/36/561843036.db2.gz GWBYTIPBDURTLN-XPFJUDBYSA-N 1 0 503.621 0.586 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027190958 561843510 /nfs/dbraw/zinc/84/35/10/561843510.db2.gz SKCKLAWSWLNCJU-QNRWOPMTSA-N 1 0 738.850 0.094 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cn1 ZINC000027197270 561844512 /nfs/dbraw/zinc/84/45/12/561844512.db2.gz AQJGJQUGQQMMOF-LADGPHEKSA-N 1 0 549.657 0.967 1 0 KCAFRO O=C(N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000027208215 561846439 /nfs/dbraw/zinc/84/64/39/561846439.db2.gz AOCZYEHUBSKDRN-FRQMKGBUSA-N 1 0 713.873 0.738 1 0 KCAFRO Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CNC(=O)C[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000027214252 561847914 /nfs/dbraw/zinc/84/79/14/561847914.db2.gz RUJQUGNWBQCIDG-NSOVKSMOSA-N 1 0 611.788 0.880 1 0 KCAFRO Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C[NH2+][C@H](CNc4[nH]cc[nH+]4)C3)C2)C(=O)[O-])c(C)c1 ZINC000027301886 561849177 /nfs/dbraw/zinc/84/91/77/561849177.db2.gz FFZRIJWHHIJYHI-CEXJFXJFSA-N 1 0 533.611 0.172 1 0 KCAFRO CC1(C)OC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027304731 561849387 /nfs/dbraw/zinc/84/93/87/561849387.db2.gz GJYOBLGVFLWCSJ-ZJZGAYNASA-N 1 0 551.644 0.429 1 0 KCAFRO CC1(C)OC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027304736 561849363 /nfs/dbraw/zinc/84/93/63/561849363.db2.gz GJYOBLGVFLWCSJ-NEWJYFPISA-N 1 0 551.644 0.429 1 0 KCAFRO CCOC(=O)CN(C)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(N)=[NH2+])C1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027305990 561849618 /nfs/dbraw/zinc/84/96/18/561849618.db2.gz DRMJNGLMBABUPT-AVRDEDQJSA-N 1 0 560.677 0.620 1 0 KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027307970 561850061 /nfs/dbraw/zinc/85/00/61/561850061.db2.gz QQZPILBERQPLAU-CWBXHPNXSA-N 1 0 539.658 0.367 1 0 KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027307976 561850058 /nfs/dbraw/zinc/85/00/58/561850058.db2.gz QQZPILBERQPLAU-MLCQCVOFSA-N 1 0 539.658 0.367 1 0 KCAFRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1COCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027308478 561850187 /nfs/dbraw/zinc/85/01/87/561850187.db2.gz ORMSJQUHXUMXHG-FICKONGGSA-N 1 0 573.650 0.387 1 0 KCAFRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1COCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027308483 561850192 /nfs/dbraw/zinc/85/01/92/561850192.db2.gz ORMSJQUHXUMXHG-YAOOYPAMSA-N 1 0 573.650 0.387 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1 ZINC000027318635 561852190 /nfs/dbraw/zinc/85/21/90/561852190.db2.gz MVFBAGHUGNQNBW-ZRBLBEILSA-N 1 0 629.765 0.282 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[NH3+])C(C)C)C(N)=O ZINC000027417567 561857325 /nfs/dbraw/zinc/85/73/25/561857325.db2.gz AXBNZSCWPTYORA-MGDCHWCSSA-N 1 0 663.886 0.354 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[NH3+])C(N)=O ZINC000027419786 561857551 /nfs/dbraw/zinc/85/75/51/561857551.db2.gz IXIPTARVRKPIBS-KRCBVYEFSA-N 1 0 711.930 0.941 1 0 KCAFRO C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(N)=[NH2+])C1 ZINC000027442009 561860833 /nfs/dbraw/zinc/86/08/33/561860833.db2.gz IGCVNMRFJLQZJS-NPWUYRIISA-N 1 0 544.678 0.580 1 0 KCAFRO C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(N)=[NH2+])C1 ZINC000027442015 561860864 /nfs/dbraw/zinc/86/08/64/561860864.db2.gz IGCVNMRFJLQZJS-GCBQAYLCSA-N 1 0 544.678 0.580 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027442498 561861005 /nfs/dbraw/zinc/86/10/05/561861005.db2.gz ATEVNLOMRGILER-KJHMZRPRSA-N 1 0 657.776 0.492 1 0 KCAFRO NC(=[NH2+])N1CCC(CC(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000027517333 561861085 /nfs/dbraw/zinc/86/10/85/561861085.db2.gz LFQKKDQARMOYOT-GMAHTHKFSA-N 1 0 544.678 0.582 1 0 KCAFRO CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H](C(N)=[NH2+])[C@@H]1O ZINC000027519546 561863154 /nfs/dbraw/zinc/86/31/54/561863154.db2.gz FBHFAKDPYSBTTM-CWVBCOCOSA-N 1 0 509.648 0.823 1 0 KCAFRO CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H](C(N)=[NH2+])[C@@H]1O ZINC000027519548 561863151 /nfs/dbraw/zinc/86/31/51/561863151.db2.gz FBHFAKDPYSBTTM-HZKQSDJQSA-N 1 0 509.648 0.823 1 0 KCAFRO NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc4ccccc43)C2=O)[C@@H]1O ZINC000027522477 561864552 /nfs/dbraw/zinc/86/45/52/561864552.db2.gz SWQSIILIBYINLN-MDPIYQRISA-N 1 0 501.609 0.691 1 0 KCAFRO NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc4ccccc43)C2=O)[C@@H]1O ZINC000027522478 561864550 /nfs/dbraw/zinc/86/45/50/561864550.db2.gz SWQSIILIBYINLN-ZVVDCOBXSA-N 1 0 501.609 0.691 1 0 KCAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C ZINC000027713185 561879988 /nfs/dbraw/zinc/87/99/88/561879988.db2.gz PEUSZTDUWXURQK-BZRHSMGTSA-N 1 0 710.873 0.501 1 0 KCAFRO COC(=O)[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)CN1CC[NH+](CCCOc2ccc(Cl)cc2)CC1 ZINC000027723598 561880773 /nfs/dbraw/zinc/88/07/73/561880773.db2.gz NYGIIUUZANCTFE-SFHVURJKSA-N 1 0 533.029 0.963 1 0 KCAFRO COC(=O)[C@@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)CN1CC[NH+](CCCOc2ccc(Cl)cc2)CC1 ZINC000027723606 561880783 /nfs/dbraw/zinc/88/07/83/561880783.db2.gz NYGIIUUZANCTFE-GOSISDBHSA-N 1 0 533.029 0.963 1 0 KCAFRO COc1cc(OCCCN2CC[NH+](CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC ZINC000027737403 561882051 /nfs/dbraw/zinc/88/20/51/561882051.db2.gz WWQRRWHGOOGGNU-UHFFFAOYSA-N 1 0 530.626 0.936 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1 ZINC000027755451 561883523 /nfs/dbraw/zinc/88/35/23/561883523.db2.gz RCRCIDZJGYMMJX-MRXNPFEDSA-N 1 0 556.070 0.260 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1 ZINC000027764552 561884518 /nfs/dbraw/zinc/88/45/18/561884518.db2.gz XGTPYKHUAXOBKQ-QGZVFWFLSA-N 1 0 534.042 0.641 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1 ZINC000027765306 561884475 /nfs/dbraw/zinc/88/44/75/561884475.db2.gz MYQKBPJRAYNLQP-BJKOFHAPSA-N 1 0 674.850 0.909 1 0 KCAFRO C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O)N(C)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027768615 561884890 /nfs/dbraw/zinc/88/48/90/561884890.db2.gz PAVMQNDNZSJTHU-KEIZBESESA-N 1 0 509.607 0.313 1 0 in-vivo KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3cnccc32)CC1=O)C(=O)c1nccs1 ZINC000027768951 561884909 /nfs/dbraw/zinc/88/49/09/561884909.db2.gz KCYDZSKXEPFPGI-GOSISDBHSA-N 1 0 572.673 0.155 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3cnccc32)CC1=O)C(=O)c1nccs1 ZINC000027768959 561884901 /nfs/dbraw/zinc/88/49/01/561884901.db2.gz KCYDZSKXEPFPGI-SFHVURJKSA-N 1 0 572.673 0.155 1 0 KCAFRO CN(C(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000027842542 553836766 /nfs/dbraw/zinc/83/67/66/553836766.db2.gz JAKBYSTWCHUQOK-ZKGSSEMHSA-N 1 0 535.645 0.799 1 0 in-vivo KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1=O)C(=O)c1nccs1 ZINC000027842647 561885098 /nfs/dbraw/zinc/88/50/98/561885098.db2.gz VMOIYDCLDVVDJV-QGZVFWFLSA-N 1 0 604.740 0.730 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1=O)C(=O)c1nccs1 ZINC000027842656 561885140 /nfs/dbraw/zinc/88/51/40/561885140.db2.gz VMOIYDCLDVVDJV-KRWDZBQOSA-N 1 0 604.740 0.730 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3ccccc32)CC1=O)C(=O)c1nccs1 ZINC000027842667 561885110 /nfs/dbraw/zinc/88/51/10/561885110.db2.gz FEAFEDHUTJTGEV-LJQANCHMSA-N 1 0 571.685 0.760 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3ccccc32)CC1=O)C(=O)c1nccs1 ZINC000027842676 561885101 /nfs/dbraw/zinc/88/51/01/561885101.db2.gz FEAFEDHUTJTGEV-IBGZPJMESA-N 1 0 571.685 0.760 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1 ZINC000027842762 561885116 /nfs/dbraw/zinc/88/51/16/561885116.db2.gz OWESYYYFYGKROZ-MOPGFXCFSA-N 1 0 563.706 0.575 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)c1nccs1 ZINC000027843430 561885305 /nfs/dbraw/zinc/88/53/05/561885305.db2.gz VQFAMJKVWOQGPA-GOSISDBHSA-N 1 0 521.669 0.221 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1 ZINC000027843695 561885321 /nfs/dbraw/zinc/88/53/21/561885321.db2.gz LGGUFBYXMLCOMY-HXUWFJFHSA-N 1 0 571.685 0.760 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1 ZINC000027843831 561885338 /nfs/dbraw/zinc/88/53/38/561885338.db2.gz OXNRBEMASLTOMU-QGZVFWFLSA-N 1 0 545.647 0.878 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O)C(=O)c1nccs1 ZINC000027844770 561885450 /nfs/dbraw/zinc/88/54/50/561885450.db2.gz PZAPLRNNUDVYPI-MRXNPFEDSA-N 1 0 589.622 0.626 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O)C(=O)c1nccs1 ZINC000027844777 561885446 /nfs/dbraw/zinc/88/54/46/561885446.db2.gz PZAPLRNNUDVYPI-INIZCTEOSA-N 1 0 589.622 0.626 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1=O)C(=O)c1nccs1 ZINC000027846234 561885606 /nfs/dbraw/zinc/88/56/06/561885606.db2.gz PBDQJBFCQSMPKS-MRXNPFEDSA-N 1 0 600.521 0.369 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1=O)C(=O)c1nccs1 ZINC000027846243 561885553 /nfs/dbraw/zinc/88/55/53/561885553.db2.gz PBDQJBFCQSMPKS-INIZCTEOSA-N 1 0 600.521 0.369 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O)C(=O)c1nccs1 ZINC000027846363 561885586 /nfs/dbraw/zinc/88/55/86/561885586.db2.gz LLMLAEGMCACBLY-GOSISDBHSA-N 1 0 549.679 0.138 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1=O)C(=O)c1nccs1 ZINC000027847375 561885734 /nfs/dbraw/zinc/88/57/34/561885734.db2.gz FDTXALAYOAEXNF-ODHXBGJQSA-N 1 0 547.663 0.219 1 0 KCAFRO COc1ccc(OC)c(S(=O)(=O)N[C@H]2CCCCN(CC(=O)CC3CCN(C(N)=[NH2+])CC3)C2=O)c1 ZINC000027848686 561885812 /nfs/dbraw/zinc/88/58/12/561885812.db2.gz MORUABXGTUUVBD-IBGZPJMESA-N 1 0 509.629 0.928 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O)C(=O)c1nccs1 ZINC000027849264 561885825 /nfs/dbraw/zinc/88/58/25/561885825.db2.gz FJQKOLNFNAVZOQ-MRXNPFEDSA-N 1 0 590.515 0.914 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O)C(=O)c1nccs1 ZINC000027849274 561885852 /nfs/dbraw/zinc/88/58/52/561885852.db2.gz FJQKOLNFNAVZOQ-INIZCTEOSA-N 1 0 590.515 0.914 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O)C(=O)c1nccs1 ZINC000027849306 561885887 /nfs/dbraw/zinc/88/58/87/561885887.db2.gz FRAYXFXHPHNXPH-MRXNPFEDSA-N 1 0 556.070 0.260 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O)C(=O)c1nccs1 ZINC000027849314 561885870 /nfs/dbraw/zinc/88/58/70/561885870.db2.gz FRAYXFXHPHNXPH-INIZCTEOSA-N 1 0 556.070 0.260 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)CCc2cccc3ccccc32)CC1=O)C(=O)c1nccs1 ZINC000027850712 561885963 /nfs/dbraw/zinc/88/59/63/561885963.db2.gz VDQKDCYJYDLKRL-JOCHJYFZSA-N 1 0 599.739 0.944 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)CCc2cccc3ccccc32)CC1=O)C(=O)c1nccs1 ZINC000027850720 561886009 /nfs/dbraw/zinc/88/60/09/561886009.db2.gz VDQKDCYJYDLKRL-QFIPXVFZSA-N 1 0 599.739 0.944 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1 ZINC000027852215 561886199 /nfs/dbraw/zinc/88/61/99/561886199.db2.gz RSGLTGKZCWTZKK-MSOLQXFVSA-N 1 0 549.679 0.184 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1 ZINC000027852807 561886200 /nfs/dbraw/zinc/88/62/00/561886200.db2.gz PYAQKASZZJANHS-FGZHOGPDSA-N 1 0 599.739 0.921 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1 ZINC000027852816 561886221 /nfs/dbraw/zinc/88/62/21/561886221.db2.gz PYAQKASZZJANHS-FCHUYYIVSA-N 1 0 599.739 0.921 1 0 KCAFRO COc1ccc(S(=O)(=O)N[C@H]2CCCCN(CC(=O)CC3CCN(C(N)=[NH2+])CC3)C2=O)cc1OC ZINC000027853994 561886306 /nfs/dbraw/zinc/88/63/06/561886306.db2.gz OHXVOVZILGPZNN-IBGZPJMESA-N 1 0 509.629 0.928 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1 ZINC000027857859 561886726 /nfs/dbraw/zinc/88/67/26/561886726.db2.gz CUZYJYQKNBFGRX-MRXNPFEDSA-N 1 0 520.015 0.712 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1 ZINC000027858465 561886728 /nfs/dbraw/zinc/88/67/28/561886728.db2.gz BMORWMVRWCHRDH-XZOQPEGZSA-N 1 0 660.823 0.519 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1 ZINC000027858472 561886714 /nfs/dbraw/zinc/88/67/14/561886714.db2.gz BMORWMVRWCHRDH-GOTSBHOMSA-N 1 0 660.823 0.519 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc32)CC1=O)C(=O)c1nccs1 ZINC000027858480 561886708 /nfs/dbraw/zinc/88/67/08/561886708.db2.gz CVLTYFQCFUHCBP-QGZVFWFLSA-N 1 0 572.673 0.155 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc32)CC1=O)C(=O)c1nccs1 ZINC000027858488 561886779 /nfs/dbraw/zinc/88/67/79/561886779.db2.gz CVLTYFQCFUHCBP-KRWDZBQOSA-N 1 0 572.673 0.155 1 0 KCAFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCc1ccccc1 ZINC000027865127 561887570 /nfs/dbraw/zinc/88/75/70/561887570.db2.gz HSQWZVIZKHMUQW-BQQUOAEZSA-N 1 0 545.640 0.927 1 0 KCAFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCNC(=O)Cc1ccccc1 ZINC000027867679 561887842 /nfs/dbraw/zinc/88/78/42/561887842.db2.gz LJAMDJHVMQTKKH-BQQUOAEZSA-N 1 0 545.640 0.927 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O ZINC000027876050 561888669 /nfs/dbraw/zinc/88/86/69/561888669.db2.gz OEMJWWPUTLNCBD-ZRBLBEILSA-N 1 0 569.707 0.492 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O ZINC000027876058 561888678 /nfs/dbraw/zinc/88/86/78/561888678.db2.gz OEMJWWPUTLNCBD-YTFSRNRJSA-N 1 0 569.707 0.492 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1ccccn1 ZINC000027986795 561892362 /nfs/dbraw/zinc/89/23/62/561892362.db2.gz QXCKDSSZBUCQET-PMVMPFDFSA-N 1 0 533.633 0.847 1 0 KCAFRO Cn1ccnc1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21 ZINC000027988213 561892542 /nfs/dbraw/zinc/89/25/42/561892542.db2.gz QLLMSVODMSYWKA-ACRUOGEOSA-N 1 0 536.637 0.185 1 0 KCAFRO C[S@@](=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCc1ccccc1 ZINC000027999965 561894554 /nfs/dbraw/zinc/89/45/54/561894554.db2.gz OMZSPJUVUMNHGM-BDVAQVHJSA-N 1 0 621.760 0.676 1 0 KCAFRO C[S@](=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCc1ccccc1 ZINC000027999970 561894576 /nfs/dbraw/zinc/89/45/76/561894576.db2.gz OMZSPJUVUMNHGM-WLIUAOIPSA-N 1 0 621.760 0.676 1 0 KCAFRO CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)c1=O ZINC000028005128 561895348 /nfs/dbraw/zinc/89/53/48/561895348.db2.gz LRWLFVYSHODFIA-GHTZIAJQSA-N 1 0 504.613 0.188 1 0 KCAFRO CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)c1=O ZINC000028005133 561895366 /nfs/dbraw/zinc/89/53/66/561895366.db2.gz LRWLFVYSHODFIA-RXVVDRJESA-N 1 0 504.613 0.188 1 0 KCAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1O ZINC000028022397 561898702 /nfs/dbraw/zinc/89/87/02/561898702.db2.gz KYRYOXUPNCHZBS-UNMCSNQZSA-N 1 0 516.624 0.411 1 0 KCAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C[C@@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1O ZINC000028022402 561898729 /nfs/dbraw/zinc/89/87/29/561898729.db2.gz KYRYOXUPNCHZBS-RBBKRZOGSA-N 1 0 516.624 0.411 1 0 KCAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1O ZINC000028022407 561898717 /nfs/dbraw/zinc/89/87/17/561898717.db2.gz KYRYOXUPNCHZBS-IRLDBZIGSA-N 1 0 516.624 0.411 1 0 KCAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C[C@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1O ZINC000028022412 561898690 /nfs/dbraw/zinc/89/86/90/561898690.db2.gz KYRYOXUPNCHZBS-IFMALSPDSA-N 1 0 516.624 0.411 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](CCCCc1ccccc1)Cc1ccccc1 ZINC000028085562 561898965 /nfs/dbraw/zinc/89/89/65/561898965.db2.gz BHMGGRANUSTRFF-AQCTUAEDSA-N 1 0 553.704 0.948 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H](/C=C/[C@@H]([NH3+])CO)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 ZINC000028089736 561899667 /nfs/dbraw/zinc/89/96/67/561899667.db2.gz XIPSIVYCGJMBPY-XLBOTHKOSA-N 1 0 608.740 0.043 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](/C=C/C=C/c1ccccc1)Cc1ccccc1 ZINC000028091844 561900127 /nfs/dbraw/zinc/90/01/27/561900127.db2.gz BDNBMBRGRKZVRF-FIGZRRGQSA-N 1 0 549.672 0.804 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028094156 561900557 /nfs/dbraw/zinc/90/05/57/561900557.db2.gz CWHRNSMXMAFYSN-PKQHSRECSA-N 1 0 636.750 0.215 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](/C=C\[C@@H](C)COCc1ccccc1)Cc1ccccc1 ZINC000028094484 561900518 /nfs/dbraw/zinc/90/05/18/561900518.db2.gz VZSFRNYJUWLOQX-GQJWQVMOSA-N 1 0 595.741 0.944 1 0 KCAFRO CC(C)[C@@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO ZINC000028097918 561901108 /nfs/dbraw/zinc/90/11/08/561901108.db2.gz KKZLICATONSMGF-XPOYALIZSA-N 1 0 609.724 0.470 1 0 KCAFRO CC(C)[C@H](/C=C/[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 ZINC000028097924 561901089 /nfs/dbraw/zinc/90/10/89/561901089.db2.gz DMZGTBIECRSWTE-WYKMQVQCSA-N 1 0 608.740 0.043 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](/C=C/[C@@H](C)COCc1ccccc1)Cc1ccccc1 ZINC000028099851 561901372 /nfs/dbraw/zinc/90/13/72/561901372.db2.gz VZSFRNYJUWLOQX-MWDYPXMASA-N 1 0 595.741 0.944 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028100571 561901561 /nfs/dbraw/zinc/90/15/61/561901561.db2.gz YPUZIEPVYQWQTH-HCFKQQSISA-N 1 0 702.809 0.450 1 0 KCAFRO CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C ZINC000028109028 561902739 /nfs/dbraw/zinc/90/27/39/561902739.db2.gz XYZAXQXPLUVEHN-PKQHSRECSA-N 1 0 670.833 0.543 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C ZINC000028110830 561902981 /nfs/dbraw/zinc/90/29/81/561902981.db2.gz DJPBASQMNNARRW-SJSXQSQASA-N 1 0 611.740 0.563 1 0 KCAFRO CC(=O)N1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028128179 561905298 /nfs/dbraw/zinc/90/52/98/561905298.db2.gz NZJGJTYYIDLYKN-UHFFFAOYSA-N 1 0 508.641 0.784 1 0 KCAFRO [NH3+]C[C@H]1O[C@@H](O[C@@H](CNc2ccc(C3CCCCC3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028227358 561908340 /nfs/dbraw/zinc/90/83/40/561908340.db2.gz ZQOHYTLVOUGCOT-CGJGWCQRSA-N 1 0 546.621 0.135 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])C(C)C)C(N)=O ZINC000028264857 561912493 /nfs/dbraw/zinc/91/24/93/561912493.db2.gz UZPPYLYLRXLKRT-OLAIZJASSA-N 1 0 711.930 0.795 1 0 KCAFRO CO[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC000028264866 561912490 /nfs/dbraw/zinc/91/24/90/561912490.db2.gz DQPMAVIMPRXADF-NFQCZGGMSA-N 1 0 727.929 0.174 1 0 KCAFRO O=C(NCC1CC[NH+](CCCS(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1)c1cccc2c1OCCO2 ZINC000028334748 561913170 /nfs/dbraw/zinc/91/31/70/561913170.db2.gz NJFZJVVGJCIANV-UHFFFAOYSA-N 1 0 599.776 0.578 1 0 KCAFRO CC(C)S(=O)(=O)N1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028335217 561913222 /nfs/dbraw/zinc/91/32/22/561913222.db2.gz HURPOSGMVZWFBG-UHFFFAOYSA-N 1 0 572.750 0.975 1 0 KCAFRO CCCS(=O)(=O)N1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028343604 561914517 /nfs/dbraw/zinc/91/45/17/561914517.db2.gz DCKRGHPLWLVBKI-UHFFFAOYSA-N 1 0 572.750 0.977 1 0 KCAFRO CS(=O)(=O)N1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028344096 561914655 /nfs/dbraw/zinc/91/46/55/561914655.db2.gz AXSOQIUFMOCIAK-UHFFFAOYSA-N 1 0 544.696 0.197 1 0 KCAFRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C ZINC000028389551 561921959 /nfs/dbraw/zinc/92/19/59/561921959.db2.gz ZVYAPFNEZXCAJI-GMGVCUCCSA-N 1 0 681.835 0.888 1 0 KCAFRO C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028456416 561923878 /nfs/dbraw/zinc/92/38/78/561923878.db2.gz KFTXTBSLHODGKW-KKASSDGMSA-N 1 0 624.739 0.184 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000028475788 561927984 /nfs/dbraw/zinc/92/79/84/561927984.db2.gz RZVVSRYTCCIQJG-QUAHOIDUSA-N 1 0 670.771 0.169 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000028477180 561928430 /nfs/dbraw/zinc/92/84/30/561928430.db2.gz RZVVSRYTCCIQJG-FKWFRFQNSA-N 1 0 670.771 0.169 1 0 in-vitro KCAFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(N)=O ZINC000028634679 561940810 /nfs/dbraw/zinc/94/08/10/561940810.db2.gz XJUPZLXQMLEZIY-LCZODGATSA-N 1 0 700.859 0.932 1 0 KCAFRO COc1c(O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2 ZINC000028643852 561944269 /nfs/dbraw/zinc/94/42/69/561944269.db2.gz WZECPEWNHMEUDW-BBUCOZJOSA-N 1 0 576.668 0.764 1 0 KCAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCS(=O)(=O)CC[NH3+] ZINC000028653079 561946152 /nfs/dbraw/zinc/94/61/52/561946152.db2.gz HLTDATBIKPXFFL-RBDSIQFVSA-O 1 0 515.659 0.037 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)COc1cccc2cccnc21)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)COC(=O)NC(C)(C)C)[C@@H](C)O ZINC000028703606 561947927 /nfs/dbraw/zinc/94/79/27/561947927.db2.gz IHXWXMBFUSWEPW-YUKMGLFXSA-N 1 0 744.891 0.379 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)COC(=O)NC(C)(C)C)[C@@H](C)O ZINC000028703608 561947872 /nfs/dbraw/zinc/94/78/72/561947872.db2.gz SXYCGTBMJRWSSZ-ZUJIFFQZSA-N 1 0 743.903 0.984 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cc1 ZINC000028706087 561949389 /nfs/dbraw/zinc/94/93/89/561949389.db2.gz ZXIZUNRFGBZCHV-HSZRJFAPSA-N 1 0 538.630 0.457 1 0 KCAFRO [NH3+]Cc1ccccc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1 ZINC000028706109 561949336 /nfs/dbraw/zinc/94/93/36/561949336.db2.gz MQICFTQLGKMUEJ-XMMPIXPASA-N 1 0 525.631 0.632 1 0 KCAFRO [NH3+]Cc1ccccc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1 ZINC000028706112 561949399 /nfs/dbraw/zinc/94/93/99/561949399.db2.gz MQICFTQLGKMUEJ-DEOSSOPVSA-N 1 0 525.631 0.632 1 0 KCAFRO CCCS(=O)(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706154 561949521 /nfs/dbraw/zinc/94/95/21/561949521.db2.gz NVUICSDZEODCPP-FQEVSTJZSA-N 1 0 512.032 0.495 1 0 KCAFRO CCCS(=O)(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706157 561949494 /nfs/dbraw/zinc/94/94/94/561949494.db2.gz NVUICSDZEODCPP-HXUWFJFHSA-N 1 0 512.032 0.495 1 0 KCAFRO CC(C)OC(=O)CS(=O)(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706163 561949461 /nfs/dbraw/zinc/94/94/61/561949461.db2.gz BUHKFRJUTHSSBD-NRFANRHFSA-N 1 0 570.068 0.037 1 0 KCAFRO CC(C)OC(=O)CS(=O)(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706166 561949465 /nfs/dbraw/zinc/94/94/65/561949465.db2.gz BUHKFRJUTHSSBD-OAQYLSRUSA-N 1 0 570.068 0.037 1 0 KCAFRO CCOC(=O)CC(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706206 561949527 /nfs/dbraw/zinc/94/95/27/561949527.db2.gz FQAGRGPGSYBBFZ-FQEVSTJZSA-N 1 0 519.986 0.235 1 0 KCAFRO CCOC(=O)CC(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706209 561949506 /nfs/dbraw/zinc/94/95/06/561949506.db2.gz FQAGRGPGSYBBFZ-HXUWFJFHSA-N 1 0 519.986 0.235 1 0 KCAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1 ZINC000028706243 561949469 /nfs/dbraw/zinc/94/94/69/561949469.db2.gz KZUJOORMPKAYNX-RPBOFIJWSA-N 1 0 590.102 0.646 1 0 KCAFRO COC(=O)C(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706280 561949474 /nfs/dbraw/zinc/94/94/74/561949474.db2.gz KXTBCHXZWNKXAC-SFTDATJTSA-N 1 0 531.997 0.330 1 0 KCAFRO COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706283 561949500 /nfs/dbraw/zinc/94/95/00/561949500.db2.gz KXTBCHXZWNKXAC-RTWAWAEBSA-N 1 0 531.997 0.330 1 0 KCAFRO COc1ccc(C[C@H](NC(N)=[NH2+])C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 ZINC000028712993 561953471 /nfs/dbraw/zinc/95/34/71/561953471.db2.gz OEGSFHSEWVWDGF-RTNMLALUSA-N 1 0 723.835 0.618 1 0 in-vivo KCAFRO CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000028713961 561954175 /nfs/dbraw/zinc/95/41/75/561954175.db2.gz GNWJDXOLCBORES-ZJZGAYNASA-N 1 0 523.634 0.607 1 0 KCAFRO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000028713968 561954170 /nfs/dbraw/zinc/95/41/70/561954170.db2.gz RMGRBIAMVLXQMV-LJWNLINESA-N 1 0 587.677 0.899 1 0 KCAFRO CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](C[NH3+])NC1=O ZINC000028823445 561968096 /nfs/dbraw/zinc/96/80/96/561968096.db2.gz RNBDSMPFOAMAPA-GIFXNVAJSA-N 1 0 525.650 0.619 1 0 KCAFRO CNC(=O)[C@@]12C[NH2+][C@@H]([C@H](n3cnc4c3ncnc4NCc3cccc(I)c3)O1)[C@@H]2O ZINC000028864999 561973365 /nfs/dbraw/zinc/97/33/65/561973365.db2.gz DXZPRFRRCBFUQL-DLHOMVGQSA-N 1 0 521.319 0.389 1 0 KCAFRO NC(=[NH2+])NCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1 ZINC000028889134 561978032 /nfs/dbraw/zinc/97/80/32/561978032.db2.gz YRVNBFQNVWHPKO-RJWVBVEPSA-N 1 0 624.739 0.239 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(N)=[NH2+])C2)C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000028903306 561980135 /nfs/dbraw/zinc/98/01/35/561980135.db2.gz UJGCVOZZVDMMGP-YECVLQETSA-N 1 0 582.746 0.893 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000028903342 561980155 /nfs/dbraw/zinc/98/01/55/561980155.db2.gz BKEYFBGVRXWTIV-ZWYIGRMZSA-N 1 0 558.724 0.631 1 0 KCAFRO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCn4cc(F)c(=O)[nH]c4=O)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000028964013 561984620 /nfs/dbraw/zinc/98/46/20/561984620.db2.gz BPLCUTVPUDXSFM-UHFFFAOYSA-N 1 0 637.633 0.280 1 0 KCAFRO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCn4cc(F)c(=O)[nH]c4=O)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000028964019 561984623 /nfs/dbraw/zinc/98/46/23/561984623.db2.gz ZBBDWAZQCZTAMM-UHFFFAOYSA-N 1 0 651.660 0.671 1 0 KCAFRO COC(=O)[C@]1(O)C(OC)=CC(=O)N1CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC[NH+](C)C)n(C)c3)n(C)c2)n(C)c1 ZINC000028964057 561984643 /nfs/dbraw/zinc/98/46/43/561984643.db2.gz JZDJYJCRKRKRPT-UUWRZZSWSA-N 1 0 723.788 0.841 1 0 KCAFRO COC(=O)[C@@]1(O)C(OC)=CC(=O)N1CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC[NH+](C)C)n(C)c3)n(C)c2)n(C)c1 ZINC000028964062 561984612 /nfs/dbraw/zinc/98/46/12/561984612.db2.gz JZDJYJCRKRKRPT-UMSFTDKQSA-N 1 0 723.788 0.841 1 0 KCAFRO CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH3+])NC1=O ZINC000028965899 561984995 /nfs/dbraw/zinc/98/49/95/561984995.db2.gz JZERYLMBNXRJDF-IYMLOVEFSA-N 1 0 602.777 0.859 1 0 KCAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1cccc(S(=O)(=O)CCO)c1 ZINC000029049008 561993858 /nfs/dbraw/zinc/99/38/58/561993858.db2.gz GTKJOMSMQWFHHR-XMMPIXPASA-N 1 0 601.730 0.690 1 0 KCAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1cccc(C(=O)NCCO)c1 ZINC000029049976 561994133 /nfs/dbraw/zinc/99/41/33/561994133.db2.gz HORDACANBDQCMB-OAQYLSRUSA-N 1 0 511.583 0.586 1 0 KCAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1ccccc1C(=O)NCCO ZINC000029049984 561994151 /nfs/dbraw/zinc/99/41/51/561994151.db2.gz JKIZKRZSOYTIGH-HXUWFJFHSA-N 1 0 511.583 0.586 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)C(=O)c1nccs1 ZINC000029125181 561997387 /nfs/dbraw/zinc/99/73/87/561997387.db2.gz YDGHLKGMRRJCDM-FHWLQOOXSA-N 1 0 561.690 0.279 1 0 KCAFRO Cc1ncn(CC(=O)N[C@@H]2CCC[NH2+]C2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O ZINC000029125580 561997861 /nfs/dbraw/zinc/99/78/61/561997861.db2.gz WUJDCZADSIDIKU-JOCHJYFZSA-N 1 0 520.638 0.896 1 0 KCAFRO Cc1ncn(CC(=O)N[C@H]2CCC[NH2+]C2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O ZINC000029125581 561997869 /nfs/dbraw/zinc/99/78/69/561997869.db2.gz WUJDCZADSIDIKU-QFIPXVFZSA-N 1 0 520.638 0.896 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCCC[C@@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1 ZINC000029125744 561997904 /nfs/dbraw/zinc/99/79/04/561997904.db2.gz OWESYYYFYGKROZ-RBUKOAKNSA-N 1 0 563.706 0.575 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccncc1)C(=O)c1nccs1 ZINC000029125957 561998223 /nfs/dbraw/zinc/99/82/23/561998223.db2.gz RBCKCRPWZIKFSU-RTWAWAEBSA-N 1 0 600.727 0.316 1 0 KCAFRO COC(=O)CCCCCNC(=O)[C@H](CCCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000029126833 561999049 /nfs/dbraw/zinc/99/90/49/561999049.db2.gz KIAVOUPXBIKGEF-FIUGHRCFSA-N 1 0 652.811 0.332 1 0 KCAFRO COC(=O)CCCCCNC(=O)[C@H](CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000029126878 561999030 /nfs/dbraw/zinc/99/90/30/561999030.db2.gz KIAVOUPXBIKGEF-PBLQPZLJSA-N 1 0 652.811 0.332 1 0 KCAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC ZINC000029127326 561999769 /nfs/dbraw/zinc/99/97/69/561999769.db2.gz YUGIGNITMXUXON-CPDXTSBQSA-N 1 0 570.801 0.746 1 0 KCAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC ZINC000029127391 561999773 /nfs/dbraw/zinc/99/97/73/561999773.db2.gz BZHLGJGADPHSHE-ZKHIMWLXSA-N 1 0 544.763 0.261 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029132976 562003533 /nfs/dbraw/zinc/00/35/33/562003533.db2.gz GKZKTNFBMYFGNV-JVVMDBNWSA-N 1 0 711.824 0.442 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000029215967 562006493 /nfs/dbraw/zinc/00/64/93/562006493.db2.gz LUAWMEQWFRZOOW-XKDYZDFQSA-N 1 0 626.799 0.990 1 0 KCAFRO COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCSC)C(N)=O)cc1 ZINC000029215972 562006472 /nfs/dbraw/zinc/00/64/72/562006472.db2.gz CSORMIZVXLODEM-IMNFJDCFSA-N 1 0 606.790 0.364 1 0 KCAFRO 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(N)=O ZINC000029216545 562006611 /nfs/dbraw/zinc/00/66/11/562006611.db2.gz FMUSDPHFHCWKCH-IMNFJDCFSA-N 1 0 574.723 0.354 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O ZINC000029218531 562006845 /nfs/dbraw/zinc/00/68/45/562006845.db2.gz WQTZJELXGNLWGB-UFYCRDLUSA-N 1 0 589.746 0.144 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029219329 562006946 /nfs/dbraw/zinc/00/69/46/562006946.db2.gz KDCHTINFDXNROA-HJOGWXRNSA-N 1 0 593.733 0.693 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1csnn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029219342 562006902 /nfs/dbraw/zinc/00/69/02/562006902.db2.gz HJLVSXVVPFMPIS-ACRUOGEOSA-N 1 0 585.735 0.568 1 0 KCAFRO CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@]12Cc3ccc(O)cc3[C@@](C)(CC[N@@H+]1C)[C@@H]2C)C(N)=O ZINC000029219379 562006909 /nfs/dbraw/zinc/00/69/09/562006909.db2.gz WFZKBMKXXAOYTC-IMPVNFSHSA-N 1 0 666.845 0.600 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nccnc1N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029219647 562007062 /nfs/dbraw/zinc/00/70/62/562007062.db2.gz LNKQRTURXKUMIW-FKBYEOEOSA-N 1 0 594.721 0.088 1 0 KCAFRO CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCCNC1=O ZINC000029220088 562007057 /nfs/dbraw/zinc/00/70/57/562007057.db2.gz UUBSESCDVOCUJL-YAOOYPAMSA-N 1 0 608.740 0.422 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(N)nc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029220495 562007067 /nfs/dbraw/zinc/00/70/67/562007067.db2.gz WPOZXIGELDICTQ-HJOGWXRNSA-N 1 0 593.733 0.693 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1 ZINC000029221102 562007195 /nfs/dbraw/zinc/00/71/95/562007195.db2.gz GOAXXCKYRYEYTR-ACRUOGEOSA-N 1 0 555.684 0.282 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[nH]cnc2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029221931 562007337 /nfs/dbraw/zinc/00/73/37/562007337.db2.gz VAPHDMBTCQWZQH-URORMMCBSA-N 1 0 611.707 0.865 1 0 KCAFRO CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCCNC1=O ZINC000029222323 562007332 /nfs/dbraw/zinc/00/73/32/562007332.db2.gz UUBSESCDVOCUJL-XUJYPJAKSA-N 1 0 608.740 0.422 1 0 KCAFRO CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000029223795 562007607 /nfs/dbraw/zinc/00/76/07/562007607.db2.gz IVMRUWJPRGTKIH-NDBXHCKUSA-N 1 0 582.702 0.017 1 0 KCAFRO CCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000029223815 562007622 /nfs/dbraw/zinc/00/76/22/562007622.db2.gz AUXWVJOVXOBMDZ-QYOOZWMWSA-N 1 0 596.729 0.407 1 0 KCAFRO CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000029224913 562007974 /nfs/dbraw/zinc/00/79/74/562007974.db2.gz MWXCHWGCFAFQAB-XUJYPJAKSA-N 1 0 610.756 0.797 1 0 KCAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029229039 562008986 /nfs/dbraw/zinc/00/89/86/562008986.db2.gz HLLVGQRVFKYVAZ-XTPWPRAMSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029229047 562008979 /nfs/dbraw/zinc/00/89/79/562008979.db2.gz HLLVGQRVFKYVAZ-HOJFNWINSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029229054 562009025 /nfs/dbraw/zinc/00/90/25/562009025.db2.gz HLLVGQRVFKYVAZ-IYBBNNOUSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029229062 562009009 /nfs/dbraw/zinc/00/90/09/562009009.db2.gz HLLVGQRVFKYVAZ-MXEJUDAGSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029236747 562009779 /nfs/dbraw/zinc/00/97/79/562009779.db2.gz HLLVGQRVFKYVAZ-NYZPJPFGSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029236754 562009757 /nfs/dbraw/zinc/00/97/57/562009757.db2.gz HLLVGQRVFKYVAZ-VRCQNKPTSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029236762 562009764 /nfs/dbraw/zinc/00/97/64/562009764.db2.gz HLLVGQRVFKYVAZ-DPHMXHQSSA-N 1 0 586.734 0.993 1 0 KCAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(C)C ZINC000029236769 562009788 /nfs/dbraw/zinc/00/97/88/562009788.db2.gz HLLVGQRVFKYVAZ-WZCHVDBHSA-N 1 0 586.734 0.993 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=CCC[NH2+]C1)C(=O)NCc1ccccc1 ZINC000029335770 562014311 /nfs/dbraw/zinc/01/43/11/562014311.db2.gz AUWSLARCTDIGQO-QKDODKLFSA-N 1 0 563.699 0.958 1 0 KCAFRO NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000029339991 562015024 /nfs/dbraw/zinc/01/50/24/562015024.db2.gz FOWQMKFDMZCAOF-CYBMUJFWSA-N 1 0 533.028 0.180 1 0 KCAFRO NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000029339995 562014997 /nfs/dbraw/zinc/01/49/97/562014997.db2.gz FOWQMKFDMZCAOF-ZDUSSCGKSA-N 1 0 533.028 0.180 1 0 KCAFRO NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000029340663 562015145 /nfs/dbraw/zinc/01/51/45/562015145.db2.gz AUZYBLAIJMTQCQ-GFCCVEGCSA-N 1 0 551.068 0.339 1 0 KCAFRO NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000029340667 562015110 /nfs/dbraw/zinc/01/51/10/562015110.db2.gz AUZYBLAIJMTQCQ-LBPRGKRZSA-N 1 0 551.068 0.339 1 0 KCAFRO [NH3+]CC[C@@H]1NC(=O)CCNC(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000029345039 562015986 /nfs/dbraw/zinc/01/59/86/562015986.db2.gz YMWOACNYSGWMHT-KNQAVFIVSA-N 1 0 561.599 0.508 1 0 KCAFRO CC(C)(C)N(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000029397996 581097943 /nfs/dbraw/zinc/09/79/43/581097943.db2.gz MUQGEOQOYLOCJI-CWBXHPNXSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)N(C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000029397999 562019103 /nfs/dbraw/zinc/01/91/03/562019103.db2.gz MUQGEOQOYLOCJI-MLCQCVOFSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)N(C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000029398002 581097861 /nfs/dbraw/zinc/09/78/61/581097861.db2.gz MUQGEOQOYLOCJI-GSPCLOLRSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)N(C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000029398005 581097856 /nfs/dbraw/zinc/09/78/56/581097856.db2.gz MUQGEOQOYLOCJI-BJESRGMDSA-N 1 0 545.681 0.377 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029403759 562020262 /nfs/dbraw/zinc/02/02/62/562020262.db2.gz RHVXEQJYHBDJBZ-HLFCFCHVSA-N 1 0 608.737 0.449 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029406031 562020623 /nfs/dbraw/zinc/02/06/23/562020623.db2.gz UITWWRDFBNHSNL-HLFCFCHVSA-N 1 0 608.737 0.449 1 0 KCAFRO NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029411493 562021796 /nfs/dbraw/zinc/02/17/96/562021796.db2.gz HERXWAGCWWUDMS-YADHBBJMSA-N 1 0 560.611 0.381 1 0 KCAFRO NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029411497 562021847 /nfs/dbraw/zinc/02/18/47/562021847.db2.gz HERXWAGCWWUDMS-FGZHOGPDSA-N 1 0 560.611 0.381 1 0 KCAFRO NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029414984 562022605 /nfs/dbraw/zinc/02/26/05/562022605.db2.gz HERXWAGCWWUDMS-VXKWHMMOSA-N 1 0 560.611 0.381 1 0 KCAFRO NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029414988 562022638 /nfs/dbraw/zinc/02/26/38/562022638.db2.gz HERXWAGCWWUDMS-FCHUYYIVSA-N 1 0 560.611 0.381 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC ZINC000029473680 562026072 /nfs/dbraw/zinc/02/60/72/562026072.db2.gz MRGMYFNMOQANPK-XOVMBACQSA-N 1 0 674.840 0.154 1 0 KCAFRO C[C@@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477765 562026677 /nfs/dbraw/zinc/02/66/77/562026677.db2.gz UYTKMGGRCIIKCS-OEZJKNOUSA-O 1 0 511.624 0.962 1 0 KCAFRO C[C@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477770 562026657 /nfs/dbraw/zinc/02/66/57/562026657.db2.gz UYTKMGGRCIIKCS-SULFGKICSA-O 1 0 511.624 0.962 1 0 KCAFRO C[C@@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477774 562026675 /nfs/dbraw/zinc/02/66/75/562026675.db2.gz UYTKMGGRCIIKCS-IAPYZZODSA-O 1 0 511.624 0.962 1 0 KCAFRO C[C@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477778 562026668 /nfs/dbraw/zinc/02/66/68/562026668.db2.gz UYTKMGGRCIIKCS-FZGCSJHNSA-O 1 0 511.624 0.962 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029479268 562026863 /nfs/dbraw/zinc/02/68/63/562026863.db2.gz WTCQRPOLHNTBDI-PXQJOHHUSA-N 1 0 540.706 0.085 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029479270 562026880 /nfs/dbraw/zinc/02/68/80/562026880.db2.gz GJEZQSHXIJVCCQ-JMKMKAIISA-N 1 0 606.765 0.527 1 0 KCAFRO CCOC(=O)/C=C/C(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029487133 562028580 /nfs/dbraw/zinc/02/85/80/562028580.db2.gz BETPUVKFBBSJOM-VPCBFDBUSA-N 1 0 525.602 0.677 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[NH3+])C(N)=O ZINC000029544336 562029348 /nfs/dbraw/zinc/02/93/48/562029348.db2.gz LJNVNRGOILXPRJ-HKBLMNGLSA-N 1 0 711.930 0.939 1 0 KCAFRO CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[NH3+])C(N)=O ZINC000029545582 562029788 /nfs/dbraw/zinc/02/97/88/562029788.db2.gz RCHZNZRDPVGELR-VVZGZWEYSA-N 1 0 697.903 0.551 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[NH3+])C(N)=O ZINC000029546068 562029844 /nfs/dbraw/zinc/02/98/44/562029844.db2.gz RCHZNZRDPVGELR-DZUOILHNSA-N 1 0 697.903 0.551 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2ccc3c(c2)OCCO3)CC1 ZINC000029561506 562033340 /nfs/dbraw/zinc/03/33/40/562033340.db2.gz ZLYPVQYUOLRYBJ-JOCHJYFZSA-N 1 0 558.661 0.010 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2ccc3c(c2)OCCO3)CC1 ZINC000029561509 562033330 /nfs/dbraw/zinc/03/33/30/562033330.db2.gz ZLYPVQYUOLRYBJ-QFIPXVFZSA-N 1 0 558.661 0.010 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@H](C)c2ccccc2)CC1 ZINC000029562780 562033549 /nfs/dbraw/zinc/03/35/49/562033549.db2.gz ZDYVIOYBNWGMRY-MBSDFSHPSA-N 1 0 514.652 0.800 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@@H](C)c2ccccc2)CC1 ZINC000029562784 562033541 /nfs/dbraw/zinc/03/35/41/562033541.db2.gz ZDYVIOYBNWGMRY-JPYJTQIMSA-N 1 0 514.652 0.800 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCCc2ccccc2C(=O)N2CCCC2)CC1 ZINC000029565170 562034195 /nfs/dbraw/zinc/03/41/95/562034195.db2.gz NQHWDYWQSRPSHG-HHHXNRCGSA-N 1 0 611.769 0.865 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCCc2ccccc2C(=O)N2CCCC2)CC1 ZINC000029565174 562034240 /nfs/dbraw/zinc/03/42/40/562034240.db2.gz NQHWDYWQSRPSHG-MHZLTWQESA-N 1 0 611.769 0.865 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000029565895 562034307 /nfs/dbraw/zinc/03/43/07/562034307.db2.gz SOLRFHSEKHTGOW-MRXNPFEDSA-N 1 0 576.548 0.892 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000029565898 562034302 /nfs/dbraw/zinc/03/43/02/562034302.db2.gz SOLRFHSEKHTGOW-INIZCTEOSA-N 1 0 576.548 0.892 1 0 KCAFRO COc1ccc(CNS(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)cc1OC ZINC000029566148 562034493 /nfs/dbraw/zinc/03/44/93/562034493.db2.gz UESMOVJMLCUQHM-NRFANRHFSA-N 1 0 546.650 0.214 1 0 KCAFRO COc1ccc(CNS(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)cc1OC ZINC000029566152 562034472 /nfs/dbraw/zinc/03/44/72/562034472.db2.gz UESMOVJMLCUQHM-OAQYLSRUSA-N 1 0 546.650 0.214 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCOC2CCCCC2)CC1 ZINC000029567020 562034540 /nfs/dbraw/zinc/03/45/40/562034540.db2.gz IQPOXCGWQNYVBD-JOCHJYFZSA-N 1 0 522.672 0.346 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCOC2CCCCC2)CC1 ZINC000029567024 562034676 /nfs/dbraw/zinc/03/46/76/562034676.db2.gz IQPOXCGWQNYVBD-QFIPXVFZSA-N 1 0 522.672 0.346 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@@H]2CNc3ccccc3C2)CC1 ZINC000029567236 562034686 /nfs/dbraw/zinc/03/46/86/562034686.db2.gz LQRDJCCWMCTWBI-GBXCKJPGSA-N 1 0 541.678 0.281 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@@H]2CNc3ccccc3C2)CC1 ZINC000029567240 562034688 /nfs/dbraw/zinc/03/46/88/562034688.db2.gz LQRDJCCWMCTWBI-RDPSFJRHSA-N 1 0 541.678 0.281 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cccc3ncccc23)CC1 ZINC000029567432 562034691 /nfs/dbraw/zinc/03/46/91/562034691.db2.gz PFYDLZWCAJDTGB-RUZDIDTESA-N 1 0 551.673 0.787 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cccc3ncccc23)CC1 ZINC000029567436 562034684 /nfs/dbraw/zinc/03/46/84/562034684.db2.gz PFYDLZWCAJDTGB-VWLOTQADSA-N 1 0 551.673 0.787 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2nccc3ccccc32)CC1 ZINC000029568293 562034895 /nfs/dbraw/zinc/03/48/95/562034895.db2.gz MBHYMMLSLNEXMI-RUZDIDTESA-N 1 0 551.673 0.787 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2nccc3ccccc32)CC1 ZINC000029568297 562034916 /nfs/dbraw/zinc/03/49/16/562034916.db2.gz MBHYMMLSLNEXMI-VWLOTQADSA-N 1 0 551.673 0.787 1 0 KCAFRO COc1ccc(CNS(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)c(OC)c1 ZINC000029568305 562034912 /nfs/dbraw/zinc/03/49/12/562034912.db2.gz KZKGMQSFWQUIFJ-QFIPXVFZSA-N 1 0 546.650 0.214 1 0 KCAFRO COc1ccc(CNS(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)c(OC)c1 ZINC000029568309 562034904 /nfs/dbraw/zinc/03/49/04/562034904.db2.gz KZKGMQSFWQUIFJ-JOCHJYFZSA-N 1 0 546.650 0.214 1 0 KCAFRO CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@@H]([NH3+])CO)CC2)c2ccccc21 ZINC000029569029 562035164 /nfs/dbraw/zinc/03/51/64/562035164.db2.gz QFKBEJPYSSUFGL-FCHUYYIVSA-N 1 0 530.647 0.348 1 0 KCAFRO COc1ccccc1CNS(=O)(=O)N[C@@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)N1CCN(C(C)=O)CC1 ZINC000029569086 562035172 /nfs/dbraw/zinc/03/51/72/562035172.db2.gz KLEMDJGUBMTGTM-NRFANRHFSA-N 1 0 516.624 0.205 1 0 KCAFRO COc1ccccc1CNS(=O)(=O)N[C@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)N1CCN(C(C)=O)CC1 ZINC000029569088 562035181 /nfs/dbraw/zinc/03/51/81/562035181.db2.gz KLEMDJGUBMTGTM-OAQYLSRUSA-N 1 0 516.624 0.205 1 0 KCAFRO CCOc1ccccc1CNS(=O)(=O)N[C@@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)N1CCN(C(C)=O)CC1 ZINC000029569134 562035188 /nfs/dbraw/zinc/03/51/88/562035188.db2.gz IKTJPHCKRDAVHI-QFIPXVFZSA-N 1 0 530.651 0.595 1 0 KCAFRO CCOc1ccccc1CNS(=O)(=O)N[C@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)N1CCN(C(C)=O)CC1 ZINC000029569136 562035163 /nfs/dbraw/zinc/03/51/63/562035163.db2.gz IKTJPHCKRDAVHI-JOCHJYFZSA-N 1 0 530.651 0.595 1 0 KCAFRO COc1cccc(CNS(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)c1 ZINC000029569288 562035160 /nfs/dbraw/zinc/03/51/60/562035160.db2.gz RHRZQPJPSSUTSA-QFIPXVFZSA-N 1 0 516.624 0.205 1 0 KCAFRO COc1cccc(CNS(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)c1 ZINC000029569291 562035173 /nfs/dbraw/zinc/03/51/73/562035173.db2.gz RHRZQPJPSSUTSA-JOCHJYFZSA-N 1 0 516.624 0.205 1 0 KCAFRO CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000034015946 562038099 /nfs/dbraw/zinc/03/80/99/562038099.db2.gz JCYOSRSLFRMEPO-ORGXJRBJSA-N 1 0 510.636 0.034 1 0 investigational KCAFRO CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@@H]1C[NH3+] ZINC000034800761 562041009 /nfs/dbraw/zinc/04/10/09/562041009.db2.gz GYDFJIXNQHSXKC-OUFKLWKOSA-N 1 0 523.335 0.622 1 0 KCAFRO CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843799 562043781 /nfs/dbraw/zinc/04/37/81/562043781.db2.gz ZKUCQWGFICXSOS-UHFFFAOYSA-N 1 0 515.592 0.796 1 0 KCAFRO CC(C)(C)N(C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000036124762 562047448 /nfs/dbraw/zinc/04/74/48/562047448.db2.gz MUQGEOQOYLOCJI-GPJHCHHRSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)N(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000036124765 581098025 /nfs/dbraw/zinc/09/80/25/581098025.db2.gz MUQGEOQOYLOCJI-MYDTUXCISA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)N(C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000036124767 581097851 /nfs/dbraw/zinc/09/78/51/581097851.db2.gz MUQGEOQOYLOCJI-AFXVXQJMSA-N 1 0 545.681 0.377 1 0 KCAFRO CC(C)(C)N(C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000036124770 581097954 /nfs/dbraw/zinc/09/79/54/581097954.db2.gz MUQGEOQOYLOCJI-WBADGQHESA-N 1 0 545.681 0.377 1 0 KCAFRO CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C ZINC000036184912 562050661 /nfs/dbraw/zinc/05/06/61/562050661.db2.gz JSGMPWLDSQFOIU-YLKYAQCOSA-N 1 0 575.707 0.803 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000036215431 562051171 /nfs/dbraw/zinc/05/11/71/562051171.db2.gz SLXJQGKPHAGFLG-XFTNXAEASA-N 1 0 628.730 0.645 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O ZINC000036215437 562051127 /nfs/dbraw/zinc/05/11/27/562051127.db2.gz AKLNDWRVJOAYFT-HFLBTKGNSA-N 1 0 614.703 0.255 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc32)NC1=O ZINC000036215441 562051148 /nfs/dbraw/zinc/05/11/48/562051148.db2.gz NKJJNXZVPZHGIR-ICYKMPLBSA-N 1 0 628.730 0.645 1 0 KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036216199 562051300 /nfs/dbraw/zinc/05/13/00/562051300.db2.gz SJJQQBJUOIMODQ-QORCZRPOSA-N 1 0 535.645 0.847 1 0 in-vivo KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)c1ccccc1 ZINC000036216201 562051227 /nfs/dbraw/zinc/05/12/27/562051227.db2.gz QTYFABXBYBNUEU-MLCQCVOFSA-N 1 0 507.591 0.587 1 0 in-vivo KCAFRO COC(=O)C[C@H](SC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000036221970 562051546 /nfs/dbraw/zinc/05/15/46/562051546.db2.gz PPTZLRVVMLVSKV-YGOKQZFRSA-N 1 0 575.684 0.518 1 0 KCAFRO COC(=O)C[C@@H](SC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000036221972 562051575 /nfs/dbraw/zinc/05/15/75/562051575.db2.gz PPTZLRVVMLVSKV-YUTGDGLXSA-N 1 0 575.684 0.518 1 0 KCAFRO COc1cc2c(cc1OC)CC(NC(=O)[C@H]([NH2+]CC(=O)[O-])C(C)C)(C(=O)NCc1ccc(C(N)=[NH2+])cc1)C2 ZINC000036476015 562060847 /nfs/dbraw/zinc/06/08/47/562060847.db2.gz XILBTDJSAIAPHB-HSZRJFAPSA-N 1 0 525.606 0.957 1 0 KCAFRO CC(=O)N[C@H]1C[N@@H+](CCCCCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)[C@H](CO)[C@@H](O)[C@@H]1O ZINC000038156038 562068239 /nfs/dbraw/zinc/06/82/39/562068239.db2.gz MGNXWBAKPMUJLV-BKRIMNEDSA-N 1 0 536.695 0.648 1 0 KCAFRO C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CC[NH2+]CC2)C(=O)CN1S(=O)(=O)c1ccccn1 ZINC000038579380 562072136 /nfs/dbraw/zinc/07/21/36/562072136.db2.gz LUZQGTGRPRJOGH-GIVPXCGWSA-N 1 0 534.683 0.872 1 0 KCAFRO C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)[nH+]c(N)n4)cn1c32 ZINC000040393531 562073967 /nfs/dbraw/zinc/07/39/67/562073967.db2.gz SPQFJFDJEFPJKU-CYBMUJFWSA-N 1 0 527.561 0.854 1 0 KCAFRO C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)[nH+]c(N)n4)cn1c32 ZINC000040393532 562073890 /nfs/dbraw/zinc/07/38/90/562073890.db2.gz SPQFJFDJEFPJKU-ZDUSSCGKSA-N 1 0 527.561 0.854 1 0 KCAFRO CN(C(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000040514468 554287337 /nfs/dbraw/zinc/28/73/37/554287337.db2.gz JAKBYSTWCHUQOK-WSOYEBOPSA-N 1 0 535.645 0.799 1 0 in-vitro KCAFRO CC(=O)N[C@H](C(=O)NCCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@H](C)O ZINC000040685894 562078956 /nfs/dbraw/zinc/07/89/56/562078956.db2.gz JPSJKHADXVBCMI-JTMVAAEOSA-N 1 0 539.677 0.872 1 0 KCAFRO CC(=O)N[C@H](C(=O)NCCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O ZINC000040685897 562078973 /nfs/dbraw/zinc/07/89/73/562078973.db2.gz JPSJKHADXVBCMI-ZFILCQGISA-N 1 0 539.677 0.872 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCCNC(N)=[NH2+])n2CCCn2cncn2)c(C)n1 ZINC000040836681 562080118 /nfs/dbraw/zinc/08/01/18/562080118.db2.gz AIWYRNAYVSFPBC-UHFFFAOYSA-N 1 0 502.653 0.744 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCNC(N)=[NH2+])n2CCCN2CCOCC2)c(C)n1 ZINC000040864024 562081054 /nfs/dbraw/zinc/08/10/54/562081054.db2.gz UFDFMGFHBAPNJD-UHFFFAOYSA-N 1 0 506.681 0.395 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCCNC(N)=[NH2+])n2CCCN2CCOCC2)c(C)n1 ZINC000040864026 562081060 /nfs/dbraw/zinc/08/10/60/562081060.db2.gz OCAFKRDZXCCARP-UHFFFAOYSA-N 1 0 520.708 0.785 1 0 KCAFRO C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)[nH+]c(N)n4)cn1c32 ZINC000040866191 562081394 /nfs/dbraw/zinc/08/13/94/562081394.db2.gz GNWVHSBVDDUBQF-CYBMUJFWSA-N 1 0 526.577 0.427 1 0 KCAFRO C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)[nH+]c(N)n4)cn1c32 ZINC000040866193 562081387 /nfs/dbraw/zinc/08/13/87/562081387.db2.gz GNWVHSBVDDUBQF-ZDUSSCGKSA-N 1 0 526.577 0.427 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCC[NH3+])n2CCNc2nc(N)nc3nc[nH]c32)c(C)n1 ZINC000040873206 562081641 /nfs/dbraw/zinc/08/16/41/562081641.db2.gz DHNSMISVQPSTCH-UHFFFAOYSA-N 1 0 513.636 0.509 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCC[NH3+])n2CCNc2nc(N)nc3nc[nH]c32)c(C)n1 ZINC000040873208 562081720 /nfs/dbraw/zinc/08/17/20/562081720.db2.gz NNVYGOUXMXWRPW-UHFFFAOYSA-N 1 0 527.663 0.899 1 0 KCAFRO CCN1CCN2CCS(=O)(=O)N(C)[C@H]3C=C(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C4CC4)C=C1[C@@H]32 ZINC000043080602 581096281 /nfs/dbraw/zinc/09/62/81/581096281.db2.gz YINGAUWXSHHKHN-IHBRBHLJSA-N 1 0 529.707 0.301 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@H]2CNc3ccccc3C2)CC1 ZINC000043101064 562645942 /nfs/dbraw/zinc/64/59/42/562645942.db2.gz LQRDJCCWMCTWBI-HYBUGGRVSA-N 1 0 541.678 0.281 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@H]2CNc3ccccc3C2)CC1 ZINC000043101070 562645958 /nfs/dbraw/zinc/64/59/58/562645958.db2.gz LQRDJCCWMCTWBI-YKSBVNFPSA-N 1 0 541.678 0.281 1 0 KCAFRO COCC(C)(COC)NC(=O)[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000043151066 562646377 /nfs/dbraw/zinc/64/63/77/562646377.db2.gz CSTPOZVPOSMAKA-AZQHNUNKSA-N 1 0 500.592 0.919 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCC[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000043274059 562647320 /nfs/dbraw/zinc/64/73/20/562647320.db2.gz OCIUHPQIBFJNJR-XWGVYQGASA-N 1 0 557.717 0.999 1 0 KCAFRO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+][C@H]1[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]1CO)CC2 ZINC000043279070 562647323 /nfs/dbraw/zinc/64/73/23/562647323.db2.gz ZUFUJGTVYALFTB-SJEUVDGTSA-N 1 0 535.615 0.838 1 0 KCAFRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(N)=O ZINC000043323134 562647796 /nfs/dbraw/zinc/64/77/96/562647796.db2.gz CZWYTZYQNFKJHS-VABKMULXSA-N 1 0 532.686 0.164 1 0 KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)c1ccccc1 ZINC000044031795 562651579 /nfs/dbraw/zinc/65/15/79/562651579.db2.gz QTYFABXBYBNUEU-CWBXHPNXSA-N 1 0 507.591 0.587 1 0 KCAFRO CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(N)=O ZINC000044265282 562652800 /nfs/dbraw/zinc/65/28/00/562652800.db2.gz FBLIJXUEBLXUGC-SGWIKBSFSA-N 1 0 634.800 0.490 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCNC(N)=[NH2+])n2CCNc2nc(N)nc3nc[nH]c32)c(C)n1 ZINC000044360531 562655613 /nfs/dbraw/zinc/65/56/13/562655613.db2.gz BMUMVPNTHATGDW-UHFFFAOYSA-N 1 0 555.677 0.033 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCCNC(N)=[NH2+])n2CCNc2ncnc3nc[nH]c32)c(C)n1 ZINC000044361776 562655766 /nfs/dbraw/zinc/65/57/66/562655766.db2.gz YOTPPGAYRKYOQB-UHFFFAOYSA-N 1 0 554.689 0.841 1 0 KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCNC(N)=[NH2+])n2CCNc2ncnc3nc[nH]c32)c(C)n1 ZINC000044387453 562656091 /nfs/dbraw/zinc/65/60/91/562656091.db2.gz CFHBIYMRQLWELL-UHFFFAOYSA-N 1 0 540.662 0.451 1 0 KCAFRO CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000045300524 562660426 /nfs/dbraw/zinc/66/04/26/562660426.db2.gz JMXZBJCIZHMZRJ-OALUTQOASA-N 1 0 500.604 0.910 1 0 KCAFRO COC(=O)C1(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1 ZINC000049021268 562663321 /nfs/dbraw/zinc/66/33/21/562663321.db2.gz CUOVOGYBOIGTQF-FHWLQOOXSA-N 1 0 509.648 0.402 1 0 KCAFRO O=C(NCCOCCOCCO)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000049036770 562663634 /nfs/dbraw/zinc/66/36/34/562663634.db2.gz KPGXFXMFAOPQEN-JXHGYLODSA-N 1 0 516.591 0.934 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C/C=C/c1ccccc1)C(N)=O ZINC000049677814 562668356 /nfs/dbraw/zinc/66/83/56/562668356.db2.gz KVHVZQKGTVCTQW-SGNAOXBASA-N 1 0 601.712 0.501 1 0 KCAFRO COc1ccc(C=CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000049677817 562668376 /nfs/dbraw/zinc/66/83/76/562668376.db2.gz JYNLYZMGADFMLF-KYZCJBLDSA-N 1 0 617.711 0.120 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc2cc(O)ccc2c1)C(N)=O ZINC000049677915 562668387 /nfs/dbraw/zinc/66/83/87/562668387.db2.gz DLOCVLGKPMETOO-PFBJBMPXSA-N 1 0 627.706 0.570 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=Cc1ccccc1F)C(N)=O ZINC000049678015 562668428 /nfs/dbraw/zinc/66/84/28/562668428.db2.gz TUKHJSCGQURWQQ-ZLBSISGLSA-N 1 0 605.675 0.250 1 0 KCAFRO COc1ccccc1C=CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000049678193 562668486 /nfs/dbraw/zinc/66/84/86/562668486.db2.gz POHSNDLUDBIGIE-YIQBPBSRSA-N 1 0 617.711 0.120 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=Cc1cccc(Cl)c1)C(N)=O ZINC000049678265 562668456 /nfs/dbraw/zinc/66/84/56/562668456.db2.gz SZZWCXOBVKSYFY-ZUQJSNLJSA-N 1 0 622.130 0.765 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=Cc1ccc(Cl)cc1)C(N)=O ZINC000049678688 562668604 /nfs/dbraw/zinc/66/86/04/562668604.db2.gz CVVWWYJPDWRAEB-FULHUOFVSA-N 1 0 622.130 0.765 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=Cc1ccc(F)cc1F)C(N)=O ZINC000049679237 562668797 /nfs/dbraw/zinc/66/87/97/562668797.db2.gz RJVMIMYECFLWOD-DJZHUYDLSA-N 1 0 623.665 0.389 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=CC=Cc1ccc2c(c1)OCO2)C(N)=O ZINC000049679599 562668919 /nfs/dbraw/zinc/66/89/19/562668919.db2.gz ULZMJZCJOFMASA-IEBLYCLDSA-N 1 0 657.732 0.396 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(F)=Cc1ccccc1)C(N)=O ZINC000049679610 562668903 /nfs/dbraw/zinc/66/89/03/562668903.db2.gz VORCDWUGXBEFDJ-OJGSOMIXSA-N 1 0 605.675 0.408 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)c1ccccc1)C(N)=O ZINC000049679613 562668914 /nfs/dbraw/zinc/66/89/14/562668914.db2.gz PLXFBHOHFXMKET-SDHSZQHLSA-N 1 0 617.711 0.061 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCCc1ccc2c(c1)OCO2)C(N)=O ZINC000049679616 562668939 /nfs/dbraw/zinc/66/89/39/562668939.db2.gz XCKTVJBOBVHJMA-CYXNTTPDSA-N 1 0 661.764 0.540 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=CC=Cc1ccccc1)C(N)=O ZINC000049679955 562669042 /nfs/dbraw/zinc/66/90/42/562669042.db2.gz RHOWSTRIYYLBAZ-UWMJZSKHSA-N 1 0 613.723 0.667 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCc1ccccc1)C(N)=O ZINC000049680044 562669109 /nfs/dbraw/zinc/66/91/09/562669109.db2.gz PZZOHVGUHARWRP-CYXNTTPDSA-N 1 0 603.728 0.421 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=Cc1ccccc1)C(N)=O ZINC000049680048 562669079 /nfs/dbraw/zinc/66/90/79/562669079.db2.gz ZCUHKWDCXXFSBL-YIQBPBSRSA-N 1 0 587.685 0.111 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)c1ccc(F)cc1)C(N)=O ZINC000049680306 562669174 /nfs/dbraw/zinc/66/91/74/562669174.db2.gz GCGOAZRZURMILC-SDHSZQHLSA-N 1 0 635.701 0.200 1 0 KCAFRO Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCC[NH3+])nc(NCCO)n4)cc3)n2)c1 ZINC000049694447 562669349 /nfs/dbraw/zinc/66/93/49/562669349.db2.gz ONVKJWHPFIZBSV-UHFFFAOYSA-N 1 0 576.670 0.960 1 0 KCAFRO COc1ccc(C=CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000049694490 562669395 /nfs/dbraw/zinc/66/93/95/562669395.db2.gz JYNLYZMGADFMLF-DFQJRSOHSA-N 1 0 617.711 0.120 1 0 KCAFRO NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000049723115 562672956 /nfs/dbraw/zinc/67/29/56/562672956.db2.gz KZEWGAHUIUQCHU-MYHRABSESA-N 1 0 692.864 0.609 1 0 KCAFRO C[NH+](C)CCn1cc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000049774415 562678585 /nfs/dbraw/zinc/67/85/85/562678585.db2.gz YBXSTJFCTRTFRS-GIRPNKPCSA-N 1 0 534.621 0.895 1 0 KCAFRO C[NH+](C)CCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000049774417 562678589 /nfs/dbraw/zinc/67/85/89/562678589.db2.gz YBXSTJFCTRTFRS-NBCVKUGOSA-N 1 0 534.621 0.895 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000049774672 562678731 /nfs/dbraw/zinc/67/87/31/562678731.db2.gz ZQJPROKGZSOEKR-MQGJPIDWSA-N 1 0 538.653 0.187 1 0 KCAFRO [NH3+]CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000049775118 562678885 /nfs/dbraw/zinc/67/88/85/562678885.db2.gz WDJIOEGFXRGYCZ-ZEQRLZLVSA-N 1 0 566.615 0.689 1 0 KCAFRO [NH3+]CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NC1CCCCC1 ZINC000049777411 562679995 /nfs/dbraw/zinc/67/99/95/562679995.db2.gz ZXQQGMAHUGFFNB-GSDHBNRESA-N 1 0 583.734 0.610 1 0 KCAFRO C[NH+](CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777689 562680384 /nfs/dbraw/zinc/68/03/84/562680384.db2.gz RWTMIVASXVDCTO-GOTSBHOMSA-N 1 0 599.600 0.546 1 0 KCAFRO C[N@H+](CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777690 562680411 /nfs/dbraw/zinc/68/04/11/562680411.db2.gz RWTMIVASXVDCTO-ZRZAMGCNSA-N 1 0 599.600 0.546 1 0 KCAFRO C[NH+](CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777691 562680418 /nfs/dbraw/zinc/68/04/18/562680418.db2.gz RWTMIVASXVDCTO-DHIUTWEWSA-N 1 0 599.600 0.546 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(N)=[NH2+])c1 ZINC000049778251 562681103 /nfs/dbraw/zinc/68/11/03/562681103.db2.gz JBRLLDLCOOZYTE-WZFFGLSISA-N 1 0 653.781 0.861 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049778350 562681243 /nfs/dbraw/zinc/68/12/43/562681243.db2.gz NKDXCOMNRCSRHU-MLMSKLGMSA-N 1 0 739.882 0.812 1 0 in-vivo KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049778389 562681290 /nfs/dbraw/zinc/68/12/90/562681290.db2.gz IYMUEULNOLBKRK-RRGQHJHPSA-N 1 0 711.828 0.031 1 0 in-vivo KCAFRO CC[C@H](C)[C@@H]([NH2+]C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(N)=O)C(C)C ZINC000049780940 562682473 /nfs/dbraw/zinc/68/24/73/562682473.db2.gz LKASPJNPFGELCN-JMDLEAHASA-N 1 0 594.798 0.511 1 0 KCAFRO COC(=O)[C@H](CCCNC(N)=[NH2+])NC[C@@H]1O[C@H](CC(=O)NCCc2c[nH]c3ccccc23)[C@@H]2OC(C)(C)O[C@H]12 ZINC000049792567 562684417 /nfs/dbraw/zinc/68/44/17/562684417.db2.gz JLQLWMZDKMEPRX-BVETWUGGSA-N 1 0 544.653 0.899 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OC ZINC000049792765 562684514 /nfs/dbraw/zinc/68/45/14/562684514.db2.gz IKUKJKMSXLRTRG-QGQQZZQASA-N 1 0 553.664 0.875 1 0 KCAFRO [NH3+]CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000049793094 562684608 /nfs/dbraw/zinc/68/46/08/562684608.db2.gz UCVZSNQZCAJNSD-GOTSBHOMSA-N 1 0 552.588 0.298 1 0 KCAFRO COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)=CC[C@H]12 ZINC000049793192 562684653 /nfs/dbraw/zinc/68/46/53/562684653.db2.gz CNDZNSRMCKQXEC-FEVNHLBLSA-N 1 0 528.558 0.147 1 0 KCAFRO CC1(C)O[C@@H]2[C@H](C[NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]2O1 ZINC000049793825 562685208 /nfs/dbraw/zinc/68/52/08/562685208.db2.gz LQBNWJVTRFFQQV-XLGPZGCCSA-N 1 0 530.626 0.810 1 0 KCAFRO CC(=O)OCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049802398 562685687 /nfs/dbraw/zinc/68/56/87/562685687.db2.gz LCHZLYBVLSTZHO-HAVQNGBESA-N 1 0 705.894 0.929 1 0 KCAFRO CC(C)(C)[C@H](NC(=O)NC1(C[NH3+])CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000049803069 562686023 /nfs/dbraw/zinc/68/60/23/562686023.db2.gz ZEPJBLIHJKUWLB-MFPFFRNPSA-N 1 0 546.713 0.794 1 0 KCAFRO CC(C)(C)[C@H](NC(=O)NC1(C[NH3+])CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000049803070 562686051 /nfs/dbraw/zinc/68/60/51/562686051.db2.gz ZEPJBLIHJKUWLB-FIRLOTFOSA-N 1 0 546.713 0.794 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000049803651 562686155 /nfs/dbraw/zinc/68/61/55/562686155.db2.gz NIAKXWGYSYBRJH-SDHOMARFSA-N 1 0 536.633 0.747 1 0 in-vivo KCAFRO NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000049823159 562687049 /nfs/dbraw/zinc/68/70/49/562687049.db2.gz WIJADCOBFJYNSF-JJZPZGAKSA-N 1 0 650.740 0.692 1 0 in-vivo KCAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000049833256 562687634 /nfs/dbraw/zinc/68/76/34/562687634.db2.gz RPADRBKCRCLQJX-LROMGURASA-N 1 0 713.972 0.339 1 0 KCAFRO CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049841297 562688221 /nfs/dbraw/zinc/68/82/21/562688221.db2.gz OHBCPCNJWIQQPW-ZWDYZTTJSA-N 1 0 735.850 0.780 1 0 in-vivo KCAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCCNC(N)=[NH2+])n2CCNc2nc(N)nc3nc[nH]c32)c(C)n1 ZINC000049867241 562689391 /nfs/dbraw/zinc/68/93/91/562689391.db2.gz RPROBONYFRZLCZ-UHFFFAOYSA-N 1 0 569.704 0.423 1 0 KCAFRO Cn1cccc1C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)NCC[NH+](C)C)n3)n(C)c2)n1 ZINC000049872258 562689883 /nfs/dbraw/zinc/68/98/83/562689883.db2.gz BDQRAJKYSCARMP-UHFFFAOYSA-N 1 0 563.623 0.879 1 0 KCAFRO C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)NCC[NH3+] ZINC000049872364 562689991 /nfs/dbraw/zinc/68/99/91/562689991.db2.gz XPOCPCVTPJLIHS-SROTWBRCSA-N 1 0 533.563 0.400 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049872458 562690026 /nfs/dbraw/zinc/69/00/26/562690026.db2.gz MMUWWLSBKXUHNW-IHZBLBIESA-N 1 0 741.898 0.924 1 0 KCAFRO CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049878277 562690495 /nfs/dbraw/zinc/69/04/95/562690495.db2.gz LYLDBRLNZBAPEA-CMOCDZPBSA-N 1 0 582.772 0.101 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049878600 562690665 /nfs/dbraw/zinc/69/06/65/562690665.db2.gz ZUBCUEXAMNVTMP-FKWFRFQNSA-N 1 0 720.235 0.280 1 0 KCAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CC[NH3+])c2)C(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000049881633 562691022 /nfs/dbraw/zinc/69/10/22/562691022.db2.gz KYJCNIIMJGJXRZ-SFTDATJTSA-N 1 0 544.634 0.613 1 0 KCAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CC[NH3+])c2)C(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000049881701 562691066 /nfs/dbraw/zinc/69/10/66/562691066.db2.gz KYJCNIIMJGJXRZ-LEWJYISDSA-N 1 0 544.634 0.613 1 0 KCAFRO CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000049881739 562691081 /nfs/dbraw/zinc/69/10/81/562691081.db2.gz RKXCEYZSZWJMTQ-JWNTYJGQSA-N 1 0 544.678 0.871 1 0 KCAFRO CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000049888722 562691390 /nfs/dbraw/zinc/69/13/90/562691390.db2.gz OKVYPUQMYBQLCM-TYCQWZJGSA-N 1 0 535.692 0.694 1 0 KCAFRO CCO[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@@H]3CC[C@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)CCCN1C(N)=[NH2+] ZINC000049889499 562692178 /nfs/dbraw/zinc/69/21/78/562692178.db2.gz ZHFMOYWZDUNUOY-JDVMGAKCSA-N 1 0 680.803 0.696 1 0 KCAFRO COC(=O)CCCCCNC(=O)[C@H](CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000049898133 562692240 /nfs/dbraw/zinc/69/22/40/562692240.db2.gz KIAVOUPXBIKGEF-SSPCLOMZSA-N 1 0 652.811 0.332 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049898223 562692329 /nfs/dbraw/zinc/69/23/29/562692329.db2.gz VLUZDGKRXXEOMO-XNRFFJBYSA-N 1 0 717.913 0.098 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049898797 562692897 /nfs/dbraw/zinc/69/28/97/562692897.db2.gz ZIWMSKQSMJVFCH-HFYXWKFHSA-N 1 0 717.913 0.098 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049899387 562693058 /nfs/dbraw/zinc/69/30/58/562693058.db2.gz UKEQUTYGNFBBKH-FKWFRFQNSA-N 1 0 720.235 0.280 1 0 KCAFRO NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)NCCCC[NH2+]CCC[NH3+])NC(=O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)[O-])c1 ZINC000049938064 562695026 /nfs/dbraw/zinc/69/50/26/562695026.db2.gz RGGNVBRVOKFIKQ-MHZLTWQESA-N 1 0 733.779 0.123 1 0 KCAFRO NC(=O)CNC(=O)CNC(=O)[C@@H](CC(=O)NCCCC[NH2+]CCC[NH3+])NC(=O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)[O-])c1 ZINC000049938066 562695056 /nfs/dbraw/zinc/69/50/56/562695056.db2.gz RGGNVBRVOKFIKQ-HHHXNRCGSA-N 1 0 733.779 0.123 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049938274 562695176 /nfs/dbraw/zinc/69/51/76/562695176.db2.gz UGZCETYTNPGFGN-XFBWMNOSSA-N 1 0 725.855 0.421 1 0 KCAFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=CS(=O)(=O)c1ccccc1)CC(N)=O ZINC000049942615 562695572 /nfs/dbraw/zinc/69/55/72/562695572.db2.gz YWDKZALOKDVOOL-UHRXZQMHSA-N 1 0 728.873 0.066 1 0 KCAFRO CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H](C(N)=[NH2+])[C@H]1O ZINC000058508982 562698396 /nfs/dbraw/zinc/69/83/96/562698396.db2.gz FBHFAKDPYSBTTM-WVXKDWSHSA-N 1 0 509.648 0.823 1 0 KCAFRO CCO[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@H]3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)CCCN1C(N)=[NH2+] ZINC000058553202 562699220 /nfs/dbraw/zinc/69/92/20/562699220.db2.gz ZHFMOYWZDUNUOY-MQXHLGNYSA-N 1 0 680.803 0.696 1 0 KCAFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(N)=[NH2+])[C@H]4O)N3C2=O)C1 ZINC000058563661 562699419 /nfs/dbraw/zinc/69/94/19/562699419.db2.gz BTGCZDIQOWWXRP-CBPMDNPFSA-N 1 0 561.709 0.274 1 0 KCAFRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000058575564 562699622 /nfs/dbraw/zinc/69/96/22/562699622.db2.gz WQMYABJYMDHOIO-FKBYEOEOSA-N 1 0 502.616 0.527 1 0 KCAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)[O-] ZINC000064367928 562704818 /nfs/dbraw/zinc/70/48/18/562704818.db2.gz OVTWAXKJGCDAAW-QKDODKLFSA-N 1 0 642.754 0.186 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC000064403835 562704943 /nfs/dbraw/zinc/70/49/43/562704943.db2.gz UNASWFPNYIABKP-LJWNLINESA-N 1 0 607.733 0.606 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000064403854 562704984 /nfs/dbraw/zinc/70/49/84/562704984.db2.gz FSPHKCSMYIGZLU-ZIZDPRJYSA-N 1 0 621.760 0.997 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000064409744 562704941 /nfs/dbraw/zinc/70/49/41/562704941.db2.gz FSPHKCSMYIGZLU-AMEOFWRWSA-N 1 0 621.760 0.997 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC000064409746 562704945 /nfs/dbraw/zinc/70/49/45/562704945.db2.gz UNASWFPNYIABKP-UNFRKHOWSA-N 1 0 607.733 0.606 1 0 KCAFRO NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000064417148 562705098 /nfs/dbraw/zinc/70/50/98/562705098.db2.gz CRCDRPXNSXPMAX-BELIEFIBSA-N 1 0 535.645 0.847 1 0 KCAFRO NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000064454144 562705714 /nfs/dbraw/zinc/70/57/14/562705714.db2.gz CRCDRPXNSXPMAX-DDKRZIBASA-N 1 0 535.645 0.847 1 0 KCAFRO CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](C(C)C)NC1=O ZINC000064490714 562705928 /nfs/dbraw/zinc/70/59/28/562705928.db2.gz DYPZNRKKNUAFTA-IYMLOVEFSA-N 1 0 602.777 0.859 1 0 KCAFRO C[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc32)CC1 ZINC000066077898 562710396 /nfs/dbraw/zinc/71/03/96/562710396.db2.gz HEUFCLCHBOIWOQ-KSSFIOAISA-N 1 0 502.547 0.244 1 0 KCAFRO CC[N@@H+]1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC ZINC000070454694 560048199 /nfs/dbraw/zinc/04/81/99/560048199.db2.gz RWSQAGKPXAUFSH-JTQVAZNMSA-N 1 0 574.671 0.075 1 0 biogenic,in-vitro KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC000070631566 562716433 /nfs/dbraw/zinc/71/64/33/562716433.db2.gz CIJYZEUBMNBVJS-QKDODKLFSA-N 1 0 557.651 0.661 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000070631567 562716418 /nfs/dbraw/zinc/71/64/18/562716418.db2.gz ALCQOUNQFVEEKI-LJWNLINESA-N 1 0 569.662 0.969 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000070631569 562716405 /nfs/dbraw/zinc/71/64/05/562716405.db2.gz JEWBJGBJGWCFIU-FWEHEUNISA-N 1 0 557.651 0.803 1 0 KCAFRO Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNCC[NH3+])cc2)c2nc(-c3ccco3)nn21 ZINC000071340472 562719758 /nfs/dbraw/zinc/71/97/58/562719758.db2.gz FVDKKXZJHQXIAF-UHFFFAOYSA-N 1 0 518.582 0.992 1 0 KCAFRO CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[NH2+][C@H](C(N)=O)C1)S(=O)(=O)c1ccc(N)cc1 ZINC000071341322 562719916 /nfs/dbraw/zinc/71/99/16/562719916.db2.gz AASITYHXVRNMGJ-AYVPJYCDSA-N 1 0 547.678 0.830 1 0 KCAFRO CCCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072122120 562724413 /nfs/dbraw/zinc/72/44/13/562724413.db2.gz NDVRNXZOXNQVEB-KRCBVYEFSA-N 1 0 695.862 0.693 1 0 KCAFRO CCCCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072122135 562724391 /nfs/dbraw/zinc/72/43/91/562724391.db2.gz NDVRNXZOXNQVEB-RYTSNQFKSA-N 1 0 695.862 0.693 1 0 KCAFRO CCCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000072122137 562724434 /nfs/dbraw/zinc/72/44/34/562724434.db2.gz BSQZQKGJEYXKSD-KRCBVYEFSA-N 1 0 695.862 0.693 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C ZINC000072122685 562724574 /nfs/dbraw/zinc/72/45/74/562724574.db2.gz MRCAQWKACIKITP-FYSHCQJKSA-N 1 0 509.607 0.500 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O ZINC000072122686 562724592 /nfs/dbraw/zinc/72/45/92/562724592.db2.gz DYHQYCYDCNSBOK-DCMIEBIUSA-N 1 0 509.607 0.329 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O ZINC000072124391 562725055 /nfs/dbraw/zinc/72/50/55/562725055.db2.gz DYHQYCYDCNSBOK-LGKCOBPISA-N 1 0 509.607 0.329 1 0 KCAFRO CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124653 562725108 /nfs/dbraw/zinc/72/51/08/562725108.db2.gz SFDXDWPZZHPATA-LSXSSXCESA-N 1 0 715.897 0.091 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C ZINC000072126895 562725568 /nfs/dbraw/zinc/72/55/68/562725568.db2.gz MRCAQWKACIKITP-PVNHUGKBSA-N 1 0 509.607 0.500 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C ZINC000072126915 562725519 /nfs/dbraw/zinc/72/55/19/562725519.db2.gz MRCAQWKACIKITP-WDKOGISPSA-N 1 0 509.607 0.500 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C ZINC000072126916 562725551 /nfs/dbraw/zinc/72/55/51/562725551.db2.gz MRCAQWKACIKITP-JXLUEJIVSA-N 1 0 509.607 0.500 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2[nH]ccc21)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127032 562725618 /nfs/dbraw/zinc/72/56/18/562725618.db2.gz SDJQHIRHSDSECQ-RFCCKVQESA-N 1 0 712.897 0.724 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127037 562725575 /nfs/dbraw/zinc/72/55/75/562725575.db2.gz FSOAHJSMZPPPED-NUCSNEOGSA-N 1 0 726.924 0.653 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072142389 562729533 /nfs/dbraw/zinc/72/95/33/562729533.db2.gz WZQMCOVYFVZDKT-KGRAHGMMSA-N 1 0 667.812 0.383 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000072147600 562729755 /nfs/dbraw/zinc/72/97/55/562729755.db2.gz PLKJLPROKDYMAH-DTXPUJKBSA-N 1 0 702.813 0.872 1 0 KCAFRO CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000072170328 562730300 /nfs/dbraw/zinc/73/03/00/562730300.db2.gz FIIXTPYVMQOABP-IYMLOVEFSA-N 1 0 644.818 0.384 1 0 KCAFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(=O)Cc1ccccc1)[C@@H](C)O ZINC000072171969 562730566 /nfs/dbraw/zinc/73/05/66/562730566.db2.gz BONPXDNWVLALRX-IUGKGNRASA-N 1 0 568.675 0.255 1 0 KCAFRO COc1cc(OC[C@H](O)C[NH2+]CCN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176881 562731689 /nfs/dbraw/zinc/73/16/89/562731689.db2.gz UWVWPKGLNDGXRY-ZSRPKCNMSA-N 1 0 560.600 0.598 1 0 KCAFRO COc1cc(OC[C@@H](O)C[NH2+]CCN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176882 562731700 /nfs/dbraw/zinc/73/17/00/562731700.db2.gz UWVWPKGLNDGXRY-VVTZZXDESA-N 1 0 560.600 0.598 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(c3ncccn3)CC2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000072177862 562731926 /nfs/dbraw/zinc/73/19/26/562731926.db2.gz COCOPACOCDNRAM-IZLXSDGUSA-N 1 0 675.816 0.985 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000072178388 562732033 /nfs/dbraw/zinc/73/20/33/562732033.db2.gz LDPGCQYXHHEKBS-SXOMAYOGSA-N 1 0 661.789 0.595 1 0 KCAFRO CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000072179301 562732302 /nfs/dbraw/zinc/73/23/02/562732302.db2.gz MVHRVFUBGBDXIJ-UHFFFAOYSA-N 1 0 544.634 0.642 1 0 KCAFRO O=C1COc2ccc(C[NH2+]C3CCN(CCN4C(=O)COc5ccc(-n6cnnn6)cc54)CC3)nc2N1 ZINC000072179691 562732382 /nfs/dbraw/zinc/73/23/82/562732382.db2.gz WMCQCTQIIKAREG-UHFFFAOYSA-N 1 0 505.539 0.368 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCOCC2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000072179809 562732432 /nfs/dbraw/zinc/73/24/32/562732432.db2.gz RMWXGWVSUPXDID-RPWUZVMVSA-N 1 0 584.699 0.315 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H]1CC[C@H]2[C@H](NC(=O)CNC(N)=[NH2+])COC(=O)N12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000073156140 562733803 /nfs/dbraw/zinc/73/38/03/562733803.db2.gz RPSILWGVUKIKLD-BUYUYZSNSA-N 1 0 634.738 0.122 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H]1CC[C@H]2[C@H](NC(=O)CNC(N)=[NH2+])COC(=O)N12)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000073156145 562733814 /nfs/dbraw/zinc/73/38/14/562733814.db2.gz RPSILWGVUKIKLD-RYIFMDQWSA-N 1 0 634.738 0.122 1 0 KCAFRO CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)C[NH2+]2)C1=O ZINC000073167386 562734557 /nfs/dbraw/zinc/73/45/57/562734557.db2.gz QPTJRBQKRLMQEY-CZEWQNPJSA-N 1 0 524.609 0.618 1 0 KCAFRO CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)C[NH2+]2)C1=O ZINC000073167389 562734605 /nfs/dbraw/zinc/73/46/05/562734605.db2.gz QPTJRBQKRLMQEY-ZOAOWYNSSA-N 1 0 524.609 0.618 1 0 KCAFRO COC(=O)[C@H](Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000073198339 562735698 /nfs/dbraw/zinc/73/56/98/562735698.db2.gz OKFFKQZKPDLNFD-UOGRXIRASA-N 1 0 537.510 0.654 1 0 KCAFRO CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1c(CC)n(C2C[NH2+]C2)nc1C(N)=O ZINC000073198899 562735898 /nfs/dbraw/zinc/73/58/98/562735898.db2.gz NCPKWKYTHFNNKT-UHFFFAOYSA-N 1 0 534.643 0.061 1 0 KCAFRO COC(=O)[C@H](Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000073258846 562737164 /nfs/dbraw/zinc/73/71/64/562737164.db2.gz OKFFKQZKPDLNFD-WYWLERJVSA-N 1 0 537.510 0.654 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000073387425 562738512 /nfs/dbraw/zinc/73/85/12/562738512.db2.gz MCKBXVSJJXISAR-ZLFMQQKDSA-N 1 0 537.661 0.901 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000073387431 562738514 /nfs/dbraw/zinc/73/85/14/562738514.db2.gz MCKBXVSJJXISAR-QVXKZJQXSA-N 1 0 537.661 0.901 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000082140592 562739506 /nfs/dbraw/zinc/73/95/06/562739506.db2.gz WXRQTXUJGCHKMU-WUXKFAKNSA-N 1 0 727.863 0.479 1 0 KCAFRO CC[C@H](C)[C@H]1NC(=O)C[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O ZINC000082140818 562739614 /nfs/dbraw/zinc/73/96/14/562739614.db2.gz SOBDSVBKPJTBNI-OTTQRTBFSA-N 1 0 669.824 0.136 1 0 KCAFRO CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(C[NH3+])c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O ZINC000082155225 562740469 /nfs/dbraw/zinc/74/04/69/562740469.db2.gz TWTJLEWMIFXFCW-OWQZSLJZSA-N 1 0 717.868 0.708 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000084394813 562742889 /nfs/dbraw/zinc/74/28/89/562742889.db2.gz XWDIQTMCDLBYPO-ZJZGAYNASA-N 1 0 523.634 0.607 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000084394815 562742934 /nfs/dbraw/zinc/74/29/34/562742934.db2.gz JIADGEASPOZOQM-QORCZRPOSA-N 1 0 537.661 0.997 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000084394819 562742941 /nfs/dbraw/zinc/74/29/41/562742941.db2.gz KCGODYAXCDMYMU-LJWNLINESA-N 1 0 587.677 0.899 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])C(C)C ZINC000084586770 562743439 /nfs/dbraw/zinc/74/34/39/562743439.db2.gz JAAXWYFOBPFPPX-LADDKRDHSA-N 1 0 717.913 0.096 1 0 KCAFRO COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084586774 562743406 /nfs/dbraw/zinc/74/34/06/562743406.db2.gz HECKCFKBGDRPLF-VDGAXYAQSA-N 1 0 544.657 0.880 1 0 KCAFRO COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084586776 562743427 /nfs/dbraw/zinc/74/34/27/562743427.db2.gz HECKCFKBGDRPLF-UXPWSPDFSA-N 1 0 544.657 0.880 1 0 KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(c3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1 ZINC000084596939 562743888 /nfs/dbraw/zinc/74/38/88/562743888.db2.gz BKSCOHJNKDJECO-XZWHSSHBSA-N 1 0 681.783 0.638 1 0 in-vitro KCAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1 ZINC000084596940 562743904 /nfs/dbraw/zinc/74/39/04/562743904.db2.gz PODBMIDYMFKRKE-URLMMPGGSA-N 1 0 682.771 0.033 1 0 KCAFRO COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084603404 562744163 /nfs/dbraw/zinc/74/41/63/562744163.db2.gz HMJHZMQZTAWQKP-QSFXBCCZSA-N 1 0 530.630 0.490 1 0 KCAFRO COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084603405 562744182 /nfs/dbraw/zinc/74/41/82/562744182.db2.gz HMJHZMQZTAWQKP-BPAFIMBUSA-N 1 0 530.630 0.490 1 0 KCAFRO NC(=[NH2+])NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1 ZINC000084604134 562744262 /nfs/dbraw/zinc/74/42/62/562744262.db2.gz HYPWKJJQJSEUDS-BYSSPFSSSA-N 1 0 608.740 0.533 1 0 KCAFRO NC(=[NH2+])NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](O)Cc1ccc(O)cc1 ZINC000084604904 562744324 /nfs/dbraw/zinc/74/43/24/562744324.db2.gz HYPWKJJQJSEUDS-XGISLDBZSA-N 1 0 608.740 0.533 1 0 KCAFRO COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCC[NH3+])nc4ccccc4n3c2=O)cc1 ZINC000084616739 562744642 /nfs/dbraw/zinc/74/46/42/562744642.db2.gz KRXPIEDESSWDHS-UHFFFAOYSA-N 1 0 537.577 0.869 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000084618350 562745067 /nfs/dbraw/zinc/74/50/67/562745067.db2.gz IDSBGVBZEIRGPI-QTUKNGNNSA-N 1 0 670.815 0.705 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000084618351 562745049 /nfs/dbraw/zinc/74/50/49/562745049.db2.gz IDSBGVBZEIRGPI-UJJOWMEUSA-N 1 0 670.815 0.705 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCNC(N)=[NH2+] ZINC000084632587 562745585 /nfs/dbraw/zinc/74/55/85/562745585.db2.gz QSELNASSFIOFMX-DSNGMDLFSA-N 1 0 554.692 0.933 1 0 KCAFRO COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)C[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084635164 562746095 /nfs/dbraw/zinc/74/60/95/562746095.db2.gz HMJHZMQZTAWQKP-QKYXUNIQSA-N 1 0 530.630 0.490 1 0 KCAFRO COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)C[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084635166 562746069 /nfs/dbraw/zinc/74/60/69/562746069.db2.gz HMJHZMQZTAWQKP-XFQXTVEOSA-N 1 0 530.630 0.490 1 0 KCAFRO COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084635217 562746071 /nfs/dbraw/zinc/74/60/71/562746071.db2.gz HECKCFKBGDRPLF-PWIZWCRZSA-N 1 0 544.657 0.880 1 0 KCAFRO COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000084635218 562746081 /nfs/dbraw/zinc/74/60/81/562746081.db2.gz HECKCFKBGDRPLF-NSISKUIASA-N 1 0 544.657 0.880 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2 ZINC000084652199 562746452 /nfs/dbraw/zinc/74/64/52/562746452.db2.gz GCAAWBGPPHFVPO-BLVAWXTGSA-N 1 0 569.662 0.816 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084652200 562746443 /nfs/dbraw/zinc/74/64/43/562746443.db2.gz SBEVDTWPQIXWDO-BLVAWXTGSA-N 1 0 587.677 0.730 1 0 KCAFRO COC[C@@]12CC[C@H](OC)[C@]34[C@@H]([C@H]([C@H](OC)[C@@H]31)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@]34O)[C@@H](OC)[C@@H]1O)[N@H+](C)C2 ZINC000084705227 562749909 /nfs/dbraw/zinc/74/99/09/562749909.db2.gz SVUMJTTZPBISDC-AEOQHMDXSA-N 1 0 631.719 0.402 1 0 KCAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])[C@@H](C)CC ZINC000084727201 562751365 /nfs/dbraw/zinc/75/13/65/562751365.db2.gz UELKWMXMQJJYEY-BPSSIEEOSA-N 1 0 574.789 0.332 1 0 KCAFRO CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)C[C@@H]2OC ZINC000084728531 562751451 /nfs/dbraw/zinc/75/14/51/562751451.db2.gz CGZHYEVMXJQEBH-WQOHFQQVSA-N 1 0 645.746 0.792 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)CNC1=O ZINC000084732837 562751865 /nfs/dbraw/zinc/75/18/65/562751865.db2.gz WTVAGRLSKNGDBG-ZIXQIVNXSA-N 1 0 676.844 0.766 1 0 KCAFRO C[NH2+][C@@H]1CC[C@]23c4c(c(OC)c(OC)cc41)O[C@H]2c1c(cc(O[C@@H]2O[C@]4(C(=O)[O-])[C@@H](O)[C@@](O)(NC[C@@H]4[NH2+]C)[C@H]2O)cc1-c1cccc(O)c1)O[C@H]3O ZINC000085488325 291659526 /nfs/dbraw/zinc/65/95/26/291659526.db2.gz XAGKDBYBLKDNOE-BUVFEJLPSA-N 1 0 723.732 0.373 1 0 biogenic,in-vitro KCAFRO C[NH2+]Cc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(O[C@@H]4O[C@]5(C(=O)[O-])[C@@H](O)[C@@](O)(NC[C@@H]5[NH2+]C)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488371 291658848 /nfs/dbraw/zinc/65/88/48/291658848.db2.gz CXFRRPSKKSOFGQ-VFWNFYJMSA-N 1 0 681.695 0.566 1 0 biogenic,in-vitro KCAFRO C[NH2+]Cc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(O[C@@H]4O[C@@](C(=O)[O-])([C@@H](O)[NH2+]C)[C@@H](O)[C@H](O)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488421 291658786 /nfs/dbraw/zinc/65/87/86/291658786.db2.gz KASBSYJKPSXYAD-RUGZHGCCSA-N 1 0 670.668 0.585 1 0 biogenic,in-vitro KCAFRO C[NH2+]Cc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(O[C@]4(CO)O[C@](C[NH2+]C)(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488440 565123852 /nfs/dbraw/zinc/12/38/52/565123852.db2.gz ZXXOXCUKOVWRAF-JPTKBGNJSA-N 1 0 684.695 0.629 1 0 biogenic,in-vitro KCAFRO C[NH2+]C[C@]1(C(=O)[O-])O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OC[NH2+]C[C@H](C)O)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488484 291658823 /nfs/dbraw/zinc/65/88/23/291658823.db2.gz KBCPOQLJCYHQFL-GLJOLWHGSA-N 1 0 684.695 0.845 1 0 biogenic,in-vitro KCAFRO CC[N@@H+]1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@](O)(C[C@@H]32)[C@@H]14 ZINC000085492413 560075222 /nfs/dbraw/zinc/07/52/22/560075222.db2.gz XQLNSFNGDUVVBU-LPPPWXCQSA-N 1 0 558.672 0.960 1 0 biogenic,in-vitro KCAFRO C[NH2+]CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1OC=C(C(=O)OC)[C@@H](/C=C/c2cc(C(=O)[O-])c[n+](CCO)c2)[C@H]1C=C1CCCCC1 ZINC000085493506 291658030 /nfs/dbraw/zinc/65/80/30/291658030.db2.gz TVUQIUCPVVZOEN-FHPVBIESSA-O 1 0 649.714 0.232 1 0 biogenic,in-vitro KCAFRO CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@H]2[C@@H]5C[N@H+]6C[C@@H](C)CC[C@H]6[C@@](C)(O)[C@H]5[C@@H](O)[C@H](O)[C@]24O)O[C@@]31O ZINC000085542529 560071192 /nfs/dbraw/zinc/07/11/92/560071192.db2.gz IGDRXLIXNAWBBF-JRLIYKMQSA-N 1 0 535.678 0.786 1 0 biogenic,in-vitro KCAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000085549908 562753225 /nfs/dbraw/zinc/75/32/25/562753225.db2.gz ADSYPURZLYYVBR-KWRMZWAXSA-N 1 0 775.911 0.945 1 0 KCAFRO CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OCC[NH2+]C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567249 565142422 /nfs/dbraw/zinc/14/24/22/565142422.db2.gz LINAVALNKYCNKA-SREIRXJDSA-N 1 0 606.669 0.479 1 0 biogenic,in-vitro KCAFRO C[NH2+]Cc1cccc2c1CN(CC(=O)c1c(C)cc3cc(OC)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c1O)C2=O ZINC000085592485 291659136 /nfs/dbraw/zinc/65/91/36/291659136.db2.gz QIBWZVCDTBAFLI-MMRBVXFGSA-N 1 0 582.606 0.599 1 0 biogenic,in-vitro KCAFRO CCOC(=O)CCc1cc2ccoc2c(OCC[NH2+]C)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@H]3C=C[C@@H](O)C[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594267 560064372 /nfs/dbraw/zinc/06/43/72/560064372.db2.gz NHBZWWSOMDFVOR-YUKUJMETSA-N 1 0 577.627 0.403 1 0 biogenic,in-vitro KCAFRO CCOC(=O)CCc1cc2ccoc2c(OCC[NH2+]C)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3CC[C@@H](O)C[C@H]3[C@@]1(O)[C@H]2O ZINC000085594274 560064390 /nfs/dbraw/zinc/06/43/90/560064390.db2.gz TWRFHCMIJNJMFP-ZLGBQTISSA-N 1 0 579.643 0.627 1 0 biogenic,in-vitro KCAFRO CCOC(=O)CCc1cc2ccoc2c(OCC[NH2+]C)c1O[C@@H]1O[C@H](CO)[C@]2(O)CC[C@@H](CCO)[C@@]1(O)[C@H]2O ZINC000085594303 560064395 /nfs/dbraw/zinc/06/43/95/560064395.db2.gz FRADFXNBETVUHN-XAQPWPEGSA-N 1 0 553.605 0.238 1 0 biogenic,in-vitro KCAFRO COc1cc(/C=C(\C[C@@H]2c3cc(CCO)ccc3CC[C@H]2CO)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3C[NH2+]C[C@@]2(O)O3)ccc1O ZINC000085595333 291664015 /nfs/dbraw/zinc/66/40/15/291664015.db2.gz QPBSYJXQHHJANT-OGHARJRGSA-N 1 0 627.687 0.943 1 0 biogenic,in-vitro KCAFRO COc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3C[NH2+]C[C@@]2(O)O3)ccc1O ZINC000085595349 565153655 /nfs/dbraw/zinc/15/36/55/565153655.db2.gz FOQAPKHPTBMGGH-DIIUQFQISA-N 1 0 601.649 0.770 1 0 biogenic,in-vitro KCAFRO COc1cc(/C=C(\CCc2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3C[NH2+]C[C@@]2(O)O3)ccc1O ZINC000085595359 560064087 /nfs/dbraw/zinc/06/40/87/560064087.db2.gz ZBQRWEFHLUFWIX-OMHIDEHGSA-N 1 0 557.596 0.847 1 0 biogenic,in-vitro KCAFRO COc1cc(/C=C(\CCc2cccc(CCO)c2)C(=O)O[C@H]2[C@H](O)O[C@@H](C[NH2+]C[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595368 565153693 /nfs/dbraw/zinc/15/36/93/565153693.db2.gz FWAUTRWOYQZINE-GTTFOBTGSA-N 1 0 603.665 0.844 1 0 biogenic,in-vitro KCAFRO COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@H]2[C@H](O)O[C@@H](C[NH2+]C[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595387 560063848 /nfs/dbraw/zinc/06/38/48/560063848.db2.gz FUQXUAYJXQTSEI-FZXMVQCCSA-N 1 0 545.585 0.919 1 0 biogenic,in-vitro KCAFRO CN(C(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000087626900 553693449 /nfs/dbraw/zinc/69/34/49/553693449.db2.gz JAKBYSTWCHUQOK-NGSHPTGOSA-N 1 0 535.645 0.799 1 0 in-vivo KCAFRO CN(C(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000087626901 553693364 /nfs/dbraw/zinc/69/33/64/553693364.db2.gz JAKBYSTWCHUQOK-ROHNOIKCSA-N 1 0 535.645 0.799 1 0 in-vivo KCAFRO COC[C@]12C[N@H+](C)[C@@H]3[C@@H]4[C@H](OC)[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]2O ZINC000095099202 565172456 /nfs/dbraw/zinc/17/24/56/565172456.db2.gz XUHJBXVYNBQQBD-NLOAWRMDSA-N 1 0 631.719 0.258 1 0 biogenic,in-vitro KCAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535829 562753848 /nfs/dbraw/zinc/75/38/48/562753848.db2.gz KSYZWFMILBZVJF-KSEFBTEXSA-N 1 0 788.951 0.624 1 0 KCAFRO [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000095538144 562754520 /nfs/dbraw/zinc/75/45/20/562754520.db2.gz DUACTPOAIGDHJE-XYPUQJIVSA-N 1 0 794.910 0.796 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539425 562755048 /nfs/dbraw/zinc/75/50/48/562755048.db2.gz AAZGKAHUHCIIBH-CAVCRTFISA-N 1 0 762.913 0.138 1 0 KCAFRO CC(=O)N[C@@H](CCCC[NH3+])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(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000095539516 562755070 /nfs/dbraw/zinc/75/50/70/562755070.db2.gz IWKWNKSVFYNYBR-PRKMUNIXSA-N 1 0 764.969 0.737 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539776 562755267 /nfs/dbraw/zinc/75/52/67/562755267.db2.gz RKDIFXZLHWFXBW-RKIKPYJTSA-N 1 0 749.914 0.143 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539985 562755410 /nfs/dbraw/zinc/75/54/10/562755410.db2.gz KAFTUSAAYTVFIY-YBEDAUBBSA-N 1 0 763.941 0.533 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095540465 562755765 /nfs/dbraw/zinc/75/57/65/562755765.db2.gz KWGVVNIKSCYFJU-LWJPXKKLSA-N 1 0 757.959 0.356 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CO)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095540704 562755927 /nfs/dbraw/zinc/75/59/27/562755927.db2.gz GCPUECKREORHCQ-BBACVFHCSA-N 1 0 810.957 0.609 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095541325 562756013 /nfs/dbraw/zinc/75/60/13/562756013.db2.gz UNXICBMYOTUJHP-YRCZKMHPSA-N 1 0 796.930 0.823 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095541354 562756026 /nfs/dbraw/zinc/75/60/26/562756026.db2.gz HDGZHTLZMQDVAD-KECVWQCXSA-N 1 0 765.957 0.603 1 0 KCAFRO CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC[NH3+])NC(=O)[C@H]2CCNCN2C1=O ZINC000095542965 562756984 /nfs/dbraw/zinc/75/69/84/562756984.db2.gz YFKASIKGYHDNJC-WCVBITMESA-N 1 0 744.938 0.691 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095543675 562757428 /nfs/dbraw/zinc/75/74/28/562757428.db2.gz AGVSTORRAXPNFD-YRCZKMHPSA-N 1 0 781.919 0.512 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095544642 562757739 /nfs/dbraw/zinc/75/77/39/562757739.db2.gz PRCMOLNMVBSDRO-LJWNLINESA-N 1 0 753.787 0.559 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095545448 562758076 /nfs/dbraw/zinc/75/80/76/562758076.db2.gz VLXDEFRTAJLNNA-CUPIEXAXSA-N 1 0 761.888 0.849 1 0 KCAFRO N=C(CCCS[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000095548796 562759502 /nfs/dbraw/zinc/75/95/02/562759502.db2.gz WEOXAPSAYYPZTB-FDFHNCONSA-N 1 0 759.668 0.951 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095550507 562760224 /nfs/dbraw/zinc/76/02/24/562760224.db2.gz HRLADYFMUXCCBZ-FSJACQRISA-N 1 0 777.968 0.698 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000095552316 562760626 /nfs/dbraw/zinc/76/06/26/562760626.db2.gz SBEVDTWPQIXWDO-MGZIXWBVSA-N 1 0 587.677 0.730 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2 ZINC000095554169 562761142 /nfs/dbraw/zinc/76/11/42/562761142.db2.gz GCAAWBGPPHFVPO-MGZIXWBVSA-N 1 0 569.662 0.816 1 0 KCAFRO CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000095554347 562761257 /nfs/dbraw/zinc/76/12/57/562761257.db2.gz LHVYYJGFOAKRPP-DZUOILHNSA-N 1 0 740.859 0.206 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095554814 562761359 /nfs/dbraw/zinc/76/13/59/562761359.db2.gz SBEVDTWPQIXWDO-ZZMHRXRUSA-N 1 0 587.677 0.730 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000095555480 562761577 /nfs/dbraw/zinc/76/15/77/562761577.db2.gz SBEVDTWPQIXWDO-XVYWXRPESA-N 1 0 587.677 0.730 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N2 ZINC000095557613 562762126 /nfs/dbraw/zinc/76/21/26/562762126.db2.gz GCAAWBGPPHFVPO-XVYWXRPESA-N 1 0 569.662 0.816 1 0 KCAFRO CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O ZINC000095558901 562762570 /nfs/dbraw/zinc/76/25/70/562762570.db2.gz DTMJMLXQQIRKTC-NJLBDYGDSA-N 1 0 709.893 0.358 1 0 KCAFRO C[C@H]1C[C@@H](C(=O)N[C@H](CO)CCCNC(N)=[NH2+])N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1 ZINC000095559656 562762815 /nfs/dbraw/zinc/76/28/15/562762815.db2.gz LRHLULGPZSFCCN-VOTIHEBESA-N 1 0 612.728 0.096 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000095564557 562764362 /nfs/dbraw/zinc/76/43/62/562764362.db2.gz TZVHXBXUHJHAGF-SSNHPIBPSA-N 1 0 720.831 0.906 1 0 KCAFRO CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000095564602 562764418 /nfs/dbraw/zinc/76/44/18/562764418.db2.gz XCHJVQITCMEXNC-GMQQYTKMSA-N 1 0 658.760 0.073 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000095564841 562764500 /nfs/dbraw/zinc/76/45/00/562764500.db2.gz XYGOLKBEGMSGIZ-OIFRRMEBSA-N 1 0 698.825 0.997 1 0 KCAFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NCc4ccccc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c32)C1=O ZINC000095565150 562764601 /nfs/dbraw/zinc/76/46/01/562764601.db2.gz XZBXZYYJNXXRLF-VMQCTCBBSA-N 1 0 551.596 0.788 1 0 KCAFRO CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C)C(N)=O ZINC000095571824 562769255 /nfs/dbraw/zinc/76/92/55/562769255.db2.gz LFUXXORPCPSVPB-NFGXINMFSA-N 1 0 625.771 0.700 1 0 KCAFRO CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)C1=O ZINC000095573346 562769652 /nfs/dbraw/zinc/76/96/52/562769652.db2.gz YTQSVRSKOFHGKH-PUHABZHSSA-N 1 0 637.782 0.926 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O ZINC000095574127 562769895 /nfs/dbraw/zinc/76/98/95/562769895.db2.gz UNKNXDWBSNQELQ-LEOXJPRUSA-N 1 0 511.623 0.397 1 0 KCAFRO CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095575903 562770485 /nfs/dbraw/zinc/77/04/85/562770485.db2.gz CPLGLFUTDBDDPW-DUSBTPNUSA-N 1 0 558.724 0.599 1 0 KCAFRO CC(C)C[C@H](CN(C=O)[C@H](Cc1ccccc1)CN(C=O)CCN(C=O)CCN(C=O)[C@@H](C[NH3+])Cc1ccc(O)cc1)NS(C)(=O)=O ZINC000095578437 562771247 /nfs/dbraw/zinc/77/12/47/562771247.db2.gz BVCIBLFWZSQKTG-XWHIBYANSA-N 1 0 674.865 0.671 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000095579154 562771489 /nfs/dbraw/zinc/77/14/89/562771489.db2.gz NXHQOFJMQKJPHO-ABTFIVDISA-N 1 0 587.677 0.164 1 0 KCAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O ZINC000095579977 562771741 /nfs/dbraw/zinc/77/17/41/562771741.db2.gz XIEQJBFSORDBIQ-VSDWSMLSSA-N 1 0 509.607 0.281 1 0 KCAFRO CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCC[NH+](C)C)cc1 ZINC000095581761 562772265 /nfs/dbraw/zinc/77/22/65/562772265.db2.gz QEWADZLDPQYPMV-GPXXLQEOSA-N 1 0 619.760 0.198 1 0 KCAFRO Cc1cc(CCCC(=O)NC(C)(C)C(=O)N2CC[NH2+]CC2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C ZINC000095582658 562772673 /nfs/dbraw/zinc/77/26/73/562772673.db2.gz HZIRWWOSGYBPSU-RHBSMATHSA-N 1 0 631.771 0.260 1 0 KCAFRO Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(C[NH3+])cc1)C(C)C ZINC000095585119 562773481 /nfs/dbraw/zinc/77/34/81/562773481.db2.gz YHIZZZRSMFJLII-CMSKXGNJSA-N 1 0 574.700 0.677 1 0 KCAFRO NC(=[NH2+])NCCCCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000095590335 562775199 /nfs/dbraw/zinc/77/51/99/562775199.db2.gz QFUPWAISUFULPY-ZEQRLZLVSA-N 1 0 567.691 0.962 1 0 KCAFRO CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc1cccc([C@@H](C[NH+]2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000095606406 562782090 /nfs/dbraw/zinc/78/20/90/562782090.db2.gz SOJZMPBNDXHKMP-HHHXNRCGSA-N 1 0 747.681 0.761 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095607029 562782596 /nfs/dbraw/zinc/78/25/96/562782596.db2.gz PQYCFFGHGFZUQY-CUPIEXAXSA-N 1 0 795.946 0.699 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095607030 562782588 /nfs/dbraw/zinc/78/25/88/562782588.db2.gz VGDOHBHFTDRAMX-CUPIEXAXSA-N 1 0 795.946 0.699 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095607031 562782604 /nfs/dbraw/zinc/78/26/04/562782604.db2.gz XQDUEMSZASDDDR-YDPTYEFTSA-N 1 0 769.908 0.445 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095607032 562782602 /nfs/dbraw/zinc/78/26/02/562782602.db2.gz HSCIMEIXFCJBEF-CUPIEXAXSA-N 1 0 796.930 0.823 1 0 KCAFRO NC(=O)[C@@H]1CS[C@H]([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000095607669 562782928 /nfs/dbraw/zinc/78/29/28/562782928.db2.gz YSNGOYFPEBKATM-DOIZHCAFSA-N 1 0 550.685 0.978 1 0 KCAFRO NC(=O)[C@@H]1CS[C@@H]([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)N1 ZINC000095607670 562782982 /nfs/dbraw/zinc/78/29/82/562782982.db2.gz YSNGOYFPEBKATM-DHXJALRNSA-N 1 0 550.685 0.978 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)COc1cccc2cccnc21)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=O)NC(C)(C)C)[C@@H](C)O ZINC000095608047 562783305 /nfs/dbraw/zinc/78/33/05/562783305.db2.gz DRWRWZQFDFIOFY-WUZWQBHTSA-N 1 0 770.929 0.866 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095608063 562783333 /nfs/dbraw/zinc/78/33/33/562783333.db2.gz GAROYUNKUVGNQE-YRCZKMHPSA-N 1 0 781.919 0.512 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610337 562784313 /nfs/dbraw/zinc/78/43/13/562784313.db2.gz XVPBPJWOKGRCPR-PRTBYXSSSA-N 1 0 791.914 0.210 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610338 562784291 /nfs/dbraw/zinc/78/42/91/562784291.db2.gz XVPBPJWOKGRCPR-ZZTWKDBPSA-N 1 0 791.914 0.210 1 0 KCAFRO CCCC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095610371 562784329 /nfs/dbraw/zinc/78/43/29/562784329.db2.gz FTMQIHCMTAAELO-IHZBLBIESA-N 1 0 757.897 0.182 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610430 562784393 /nfs/dbraw/zinc/78/43/93/562784393.db2.gz PJDCKQFLLOIVHJ-YRCZKMHPSA-N 1 0 747.861 0.920 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610762 562784568 /nfs/dbraw/zinc/78/45/68/562784568.db2.gz OBADRSUMIBIHEX-FKWFRFQNSA-N 1 0 811.686 0.231 1 0 in-vivo KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)N[C@H]2CC[C@@H](C(N)=O)N2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095611144 562784845 /nfs/dbraw/zinc/78/48/45/562784845.db2.gz TYVUXYPDLFXRAM-FXSYQQGGSA-N 1 0 750.861 0.536 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)N[C@H]2CC[C@H](C(N)=O)N2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095611145 562784843 /nfs/dbraw/zinc/78/48/43/562784843.db2.gz TYVUXYPDLFXRAM-PCYHVKPNSA-N 1 0 750.861 0.536 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095611186 562784872 /nfs/dbraw/zinc/78/48/72/562784872.db2.gz FWQGDGPDBUUACD-OKDNLZPVSA-N 1 0 752.877 0.484 1 0 KCAFRO CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(N)=[NH2+] ZINC000095611919 562785168 /nfs/dbraw/zinc/78/51/68/562785168.db2.gz LTAASZFMAKSMAX-FGFSJTSRSA-N 1 0 776.896 0.442 1 0 KCAFRO CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(N)=[NH2+] ZINC000095611920 562785146 /nfs/dbraw/zinc/78/51/46/562785146.db2.gz LTAASZFMAKSMAX-SWGGNGTRSA-N 1 0 776.896 0.442 1 0 KCAFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000095612163 562785301 /nfs/dbraw/zinc/78/53/01/562785301.db2.gz XDLJZSJKUWEHIA-ZKVPYEFOSA-N 1 0 794.954 0.990 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H](Cc2cccc3ccccc32)NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095612373 562785439 /nfs/dbraw/zinc/78/54/39/562785439.db2.gz RXAACDRLBPKKHH-YGXYGYJOSA-N 1 0 766.904 0.874 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095612447 562785514 /nfs/dbraw/zinc/78/55/14/562785514.db2.gz BNEIQIMPYTWDKZ-ORYMTKCHSA-N 1 0 746.269 0.529 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095612596 562785661 /nfs/dbraw/zinc/78/56/61/562785661.db2.gz UHBVZDUIWRPWFM-YDPTYEFTSA-N 1 0 773.295 0.283 1 0 KCAFRO CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)CNC(=O)C[NH3+])[C@@H]21)C3(C)C ZINC000095612717 562785769 /nfs/dbraw/zinc/78/57/69/562785769.db2.gz DLNJKFWQIBXAKM-CJENNGFXSA-N 1 0 817.886 0.021 1 0 KCAFRO CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)CNC(=O)C[NH3+])[C@@H]21)C3(C)C ZINC000095612718 562785771 /nfs/dbraw/zinc/78/57/71/562785771.db2.gz DLNJKFWQIBXAKM-WFVZJBKFSA-N 1 0 817.886 0.021 1 0 KCAFRO CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)CNC(=O)C[NH3+])[C@H]21)C3(C)C ZINC000095612719 562785785 /nfs/dbraw/zinc/78/57/85/562785785.db2.gz DLNJKFWQIBXAKM-UGYXRUMISA-N 1 0 817.886 0.021 1 0 KCAFRO CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)CNC(=O)C[NH3+])[C@H]21)C3(C)C ZINC000095612720 562785774 /nfs/dbraw/zinc/78/57/74/562785774.db2.gz DLNJKFWQIBXAKM-CLWPJAOWSA-N 1 0 817.886 0.021 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1coc(C)n1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O ZINC000095612885 562785881 /nfs/dbraw/zinc/78/58/81/562785881.db2.gz OAFFXLNCFJIADK-JGSJVDHVSA-N 1 0 838.749 0.340 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095612905 562785904 /nfs/dbraw/zinc/78/59/04/562785904.db2.gz ZTYRPERRPQHSIO-CUPIEXAXSA-N 1 0 795.946 0.699 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=S)NC1CC1)[C@@H](C)O ZINC000095612953 562785937 /nfs/dbraw/zinc/78/59/37/562785937.db2.gz CRQNZENSIYETIC-DAKCEEIASA-N 1 0 769.966 1.000 1 0 KCAFRO CCOC(=O)CNC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1)C(C)C)[C@@H](C)O ZINC000095612954 562785942 /nfs/dbraw/zinc/78/59/42/562785942.db2.gz YDKMMAHTBIFHHI-KRTSLMBKSA-N 1 0 799.923 0.235 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095612989 562785983 /nfs/dbraw/zinc/78/59/83/562785983.db2.gz DCYVADUTOCHPQF-CUPIEXAXSA-N 1 0 796.930 0.823 1 0 KCAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095613046 562786028 /nfs/dbraw/zinc/78/60/28/562786028.db2.gz UUUDTZDDLJTOFR-YRCZKMHPSA-N 1 0 781.919 0.512 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O ZINC000095613452 562786310 /nfs/dbraw/zinc/78/63/10/562786310.db2.gz FHEJNILMQNUGJA-PWUPCCMPSA-N 1 0 778.952 0.196 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(n2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095613500 562786358 /nfs/dbraw/zinc/78/63/58/562786358.db2.gz PRDKVDXHWLLADO-ZKKLFSJWSA-N 1 0 765.876 0.263 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095613634 562786416 /nfs/dbraw/zinc/78/64/16/562786416.db2.gz MHPBFBPRVCPAMY-LVVLYVGBSA-N 1 0 766.904 0.874 1 0 KCAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095614674 562786805 /nfs/dbraw/zinc/78/68/05/562786805.db2.gz MHPBFBPRVCPAMY-XEXPGFJZSA-N 1 0 766.904 0.874 1 0 KCAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095614713 562786840 /nfs/dbraw/zinc/78/68/40/562786840.db2.gz MHPBFBPRVCPAMY-VBWFMVIDSA-N 1 0 766.904 0.874 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095614714 562786824 /nfs/dbraw/zinc/78/68/24/562786824.db2.gz VPNRVMBMPDIABM-KRCBVYEFSA-N 1 0 759.268 0.022 1 0 KCAFRO NS(=O)(=O)N1CCC([NH2+][C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1 ZINC000095614733 562786855 /nfs/dbraw/zinc/78/68/55/562786855.db2.gz ZLDLHEIGLHGNTE-ODRDEDCPSA-N 1 0 742.903 0.796 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@H](/C=C/c1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095615123 562787111 /nfs/dbraw/zinc/78/71/11/562787111.db2.gz UZPWQTUVLQTHJE-DEKHOTDESA-N 1 0 763.941 0.765 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095615642 562787418 /nfs/dbraw/zinc/78/74/18/562787418.db2.gz ULVZZVUTBBXNBL-FKWFRFQNSA-N 1 0 754.680 0.933 1 0 in-vivo KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095615798 562787554 /nfs/dbraw/zinc/78/75/54/562787554.db2.gz OBZQTNACJLTWOC-FKWFRFQNSA-N 1 0 753.787 0.645 1 0 in-vivo KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095615940 562787659 /nfs/dbraw/zinc/78/76/59/562787659.db2.gz UDLFTFKLQRVSSE-FKWFRFQNSA-N 1 0 764.686 0.389 1 0 in-vivo KCAFRO CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]34[C@@H]1[NH2+]C[C@]2(COC(=O)c1ccccc1N)CC[C@@H]4OC ZINC000095912537 560057025 /nfs/dbraw/zinc/05/70/25/560057025.db2.gz FQLGRUIOHPVKHY-BCJKSFPNSA-N 1 0 558.672 0.986 1 0 biogenic,in-vitro KCAFRO COC[C@]12CCC[C@]34[C@H]([NH2+]C1)[C@H]([C@H](OC)[C@@H]32)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@]24O)[C@@H](OC)[C@H]1O ZINC000095914490 291661816 /nfs/dbraw/zinc/66/18/16/291661816.db2.gz ORHDQVNYZXBIHU-CSXHFZOXSA-N 1 0 587.666 0.435 1 0 biogenic,in-vitro KCAFRO NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000096168443 562790691 /nfs/dbraw/zinc/79/06/91/562790691.db2.gz ITGOAPKQQWGASV-QGZVFWFLSA-N 1 0 516.407 0.490 1 0 KCAFRO CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc(N3CCNCC3=O)c2)CC1 ZINC000096175790 562792051 /nfs/dbraw/zinc/79/20/51/562792051.db2.gz IHORCWMVOVZDHZ-SANMLTNESA-N 1 0 611.769 0.951 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)c1ccccc1 ZINC000096282613 562794700 /nfs/dbraw/zinc/79/47/00/562794700.db2.gz AHRUXJSHORHSLD-WCJQXVFBSA-N 1 0 580.686 0.241 1 0 KCAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C ZINC000096282614 562794697 /nfs/dbraw/zinc/79/46/97/562794697.db2.gz MRZHVEOOXLFXGL-KKASSDGMSA-N 1 0 608.740 0.372 1 0 KCAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000096282615 562794725 /nfs/dbraw/zinc/79/47/25/562794725.db2.gz GYRSNJHDXDSICK-YPOOPGCJSA-N 1 0 594.713 0.111 1 0 KCAFRO C[NH2+][C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(C)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C ZINC000096285522 562795822 /nfs/dbraw/zinc/79/58/22/562795822.db2.gz NPXPHLKQAXBREH-UAVUOLJFSA-N 1 0 540.646 0.979 1 0 KCAFRO CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)ccc2OCC(=O)N2CCCCC2)[C@H](O)[C@@H]1[NH3+] ZINC000096314037 562796502 /nfs/dbraw/zinc/79/65/02/562796502.db2.gz PMUBSXLLCRCEPC-BINBFKAUSA-N 1 0 559.027 0.815 1 0 KCAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000096318537 562796574 /nfs/dbraw/zinc/79/65/74/562796574.db2.gz WSKJUGSSNDTPAR-QORCZRPOSA-N 1 0 537.661 0.997 1 0 KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1=O ZINC000096319032 562796595 /nfs/dbraw/zinc/79/65/95/562796595.db2.gz XIRBKSHTAOQLGM-KKUQBAQOSA-N 1 0 543.624 0.545 1 0 in-vivo KCAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1=O ZINC000096319034 562796589 /nfs/dbraw/zinc/79/65/89/562796589.db2.gz XIRBKSHTAOQLGM-GSDHBNRESA-N 1 0 543.624 0.545 1 0 in-vivo KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(CNC(N)=[NH2+])CC1 ZINC000096888397 562796701 /nfs/dbraw/zinc/79/67/01/562796701.db2.gz IFRXSNDRMBGZHO-XPWALMASSA-N 1 0 530.670 0.539 1 0 KCAFRO CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O ZINC000096900403 562796849 /nfs/dbraw/zinc/79/68/49/562796849.db2.gz QVKDBPZUZYZMCF-RUIFZTCASA-N 1 0 604.782 0.814 1 0 KCAFRO CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000096902061 562797236 /nfs/dbraw/zinc/79/72/36/562797236.db2.gz OFLYYBZQTGEDHT-RUIFZTCASA-N 1 0 604.782 0.814 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000096902616 562797516 /nfs/dbraw/zinc/79/75/16/562797516.db2.gz SLXJQGKPHAGFLG-CRNKYVSFSA-N 1 0 628.730 0.645 1 0 KCAFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CCCNC1=O ZINC000096902822 562797683 /nfs/dbraw/zinc/79/76/83/562797683.db2.gz LGEJMJYORYATFR-GSAPRNPQSA-N 1 0 744.894 0.303 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000096903782 562798060 /nfs/dbraw/zinc/79/80/60/562798060.db2.gz QUDWAKYKRAHFDR-QHAWAJNXSA-N 1 0 504.632 0.197 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(N)=[NH2+])CC1 ZINC000096903950 562798102 /nfs/dbraw/zinc/79/81/02/562798102.db2.gz DRKWQBFZHTWIKI-XPWALMASSA-N 1 0 530.670 0.539 1 0 KCAFRO C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccccc2)CCCCNC1=O ZINC000096904235 562798208 /nfs/dbraw/zinc/79/82/08/562798208.db2.gz WTSQRSCMGUSYGR-QMZRJTEUSA-N 1 0 509.607 0.279 1 0 KCAFRO CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCNC1=O ZINC000096904315 562798240 /nfs/dbraw/zinc/79/82/40/562798240.db2.gz TXSWIMCZHXAZTI-QYOOZWMWSA-N 1 0 594.713 0.031 1 0 KCAFRO CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000096904355 562798313 /nfs/dbraw/zinc/79/83/13/562798313.db2.gz RBKYMAQIAMFDOE-QYOOZWMWSA-N 1 0 612.797 0.654 1 0 KCAFRO CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[NH3+])C(N)=O ZINC000096904388 562798325 /nfs/dbraw/zinc/79/83/25/562798325.db2.gz LJNVNRGOILXPRJ-WCSHJNDUSA-N 1 0 711.930 0.939 1 0 KCAFRO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@]1(C)O ZINC000096906602 562798805 /nfs/dbraw/zinc/79/88/05/562798805.db2.gz YDTAJFKHQYETMZ-UPYQVOQPSA-N 1 0 603.750 0.838 1 0 KCAFRO NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000096909423 562799607 /nfs/dbraw/zinc/79/96/07/562799607.db2.gz VTFITTQTKXYJQM-VABKMULXSA-N 1 0 554.648 0.374 1 0 KCAFRO COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCCN(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1 ZINC000096910293 562799944 /nfs/dbraw/zinc/79/99/44/562799944.db2.gz ALOPDNVJVANFIV-LJQANCHMSA-N 1 0 517.608 0.964 1 0 KCAFRO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)[C@@H]([NH3+])Cc3ccccc3)CC2)nc1 ZINC000096913807 562800392 /nfs/dbraw/zinc/80/03/92/562800392.db2.gz QVYFFIIMINUESY-ZEQRLZLVSA-N 1 0 516.602 0.832 1 0 KCAFRO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)[C@H]([NH3+])Cc3ccccc3)CC2)nc1 ZINC000096913808 562800403 /nfs/dbraw/zinc/80/04/03/562800403.db2.gz QVYFFIIMINUESY-RPWUZVMVSA-N 1 0 516.602 0.832 1 0 KCAFRO NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)[C@@H]([NH3+])Cc3ccccc3)CC2)nc1 ZINC000096913809 562800387 /nfs/dbraw/zinc/80/03/87/562800387.db2.gz QVYFFIIMINUESY-BJKOFHAPSA-N 1 0 516.602 0.832 1 0 KCAFRO NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)[C@H]([NH3+])Cc3ccccc3)CC2)nc1 ZINC000096913810 562800389 /nfs/dbraw/zinc/80/03/89/562800389.db2.gz QVYFFIIMINUESY-DNQXCXABSA-N 1 0 516.602 0.832 1 0 KCAFRO COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CO)N2C(=O)CN1CCC([NH+]2CCCCC2)CC1 ZINC000096913835 562800385 /nfs/dbraw/zinc/80/03/85/562800385.db2.gz BSBXWYNJZMZOMU-QFIPXVFZSA-N 1 0 523.656 0.208 1 0 KCAFRO COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CO)N2C(=O)CN1CCC([NH+]2CCCCC2)CC1 ZINC000096913836 562800401 /nfs/dbraw/zinc/80/04/01/562800401.db2.gz BSBXWYNJZMZOMU-JOCHJYFZSA-N 1 0 523.656 0.208 1 0 KCAFRO CC[C@H](C)[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@H](C(=O)NCCCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000096923920 562802176 /nfs/dbraw/zinc/80/21/76/562802176.db2.gz SDGIBJVOLGWMJS-XQQHUQLZSA-N 1 0 609.168 0.990 1 0 KCAFRO NC(=[NH2+])NCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)Cc1ccc(O)cc1 ZINC000096923921 562802171 /nfs/dbraw/zinc/80/21/71/562802171.db2.gz HYPWKJJQJSEUDS-GFZBRZDVSA-N 1 0 608.740 0.533 1 0 KCAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@H](C(=O)NCCCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000096923923 562802184 /nfs/dbraw/zinc/80/21/84/562802184.db2.gz ZJNOSDFPXZTAGG-JDAMQYKPSA-N 1 0 609.168 0.990 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000096930180 562803194 /nfs/dbraw/zinc/80/31/94/562803194.db2.gz DOXFNAGJVAXRBP-KRCBVYEFSA-N 1 0 615.731 0.817 1 0 KCAFRO CCNC(=O)[C@@H]1CCCNC(=O)NCCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941661 562805019 /nfs/dbraw/zinc/80/50/19/562805019.db2.gz YANJDHXMQFPXCL-NFGXINMFSA-N 1 0 623.755 0.359 1 0 KCAFRO COCCCOc1ccccc1N1CCN(C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O ZINC000098209344 562806065 /nfs/dbraw/zinc/80/60/65/562806065.db2.gz FOAHAYKWNMPVJI-FUDKSRODSA-N 1 0 549.713 0.729 1 0 in-vitro KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc[nH]c1=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000100016182 562806129 /nfs/dbraw/zinc/80/61/29/562806129.db2.gz UATHQCQVJFAHDZ-SBFWRKJZSA-N 1 0 594.717 0.186 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc[nH]c1=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000100016185 562806130 /nfs/dbraw/zinc/80/61/30/562806130.db2.gz UATHQCQVJFAHDZ-ZJZGAYNASA-N 1 0 594.717 0.186 1 0 KCAFRO CC(=O)c1cccc(N[C@@H]2[C@H]([NH3+])[C@](NC(=O)N(C)C)([C@H](C)O)[C@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000100383762 562806935 /nfs/dbraw/zinc/80/69/35/562806935.db2.gz WVIUOSJLUCTGFK-NQBXQKCZSA-N 1 0 558.632 0.755 1 0 KCAFRO C=C(NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000101273145 562810114 /nfs/dbraw/zinc/81/01/14/562810114.db2.gz IEKPVCQUFXQDCE-GSDHBNRESA-N 1 0 543.624 0.832 1 0 KCAFRO CC(=O)c1cccc(N[C@@H]2[C@H]([NH3+])[C@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000101432249 562810686 /nfs/dbraw/zinc/81/06/86/562810686.db2.gz WVIUOSJLUCTGFK-KMZSXTOXSA-N 1 0 558.632 0.755 1 0 KCAFRO CC(=O)c1cccc(N[C@@H]2[C@H]([NH3+])[C@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000101432250 562810660 /nfs/dbraw/zinc/81/06/60/562810660.db2.gz WVIUOSJLUCTGFK-DTUIIOCKSA-N 1 0 558.632 0.755 1 0 KCAFRO [NH3+]CCCC[C@H](NC=CS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)NN1CCOCC1 ZINC000102117821 562812663 /nfs/dbraw/zinc/81/26/63/562812663.db2.gz RUJVSCWJEQWLCH-GPEIERKNSA-N 1 0 586.715 0.819 1 0 KCAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000103258373 562821020 /nfs/dbraw/zinc/82/10/20/562821020.db2.gz WDJIHZCWTLEDHQ-VQTJNVASSA-N 1 0 516.647 0.348 1 0 KCAFRO Cn1cnc2cc(-c3ccc(N4CC[NH+](C)CC4)cc3)nc(N3CC[C@H](COS(N)(=O)=O)C3)c2c1=O ZINC000115623172 562829003 /nfs/dbraw/zinc/82/90/03/562829003.db2.gz LQLKBBUJNHBNCW-KRWDZBQOSA-N 1 0 513.624 0.794 1 0 KCAFRO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[NH2+]CC3)C1 ZINC000115668800 562829023 /nfs/dbraw/zinc/82/90/23/562829023.db2.gz GMRJAYKIRXDGFT-DUVNUKRYSA-N 1 0 534.042 0.947 1 0 KCAFRO NC1=[NH+]Cc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc21 ZINC000117620284 562829801 /nfs/dbraw/zinc/82/98/01/562829801.db2.gz ZRZGZVHVOBYTAY-NHCUHLMSSA-N 1 0 511.510 0.458 1 0 KCAFRO NC1=[NH+]Cc2cc(NC(=O)[C@@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc21 ZINC000117621111 562829829 /nfs/dbraw/zinc/82/98/29/562829829.db2.gz ZRZGZVHVOBYTAY-LEWJYISDSA-N 1 0 511.510 0.458 1 0 KCAFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(N)=[NH2+])[C@H]4O)N3C2=O)C1 ZINC000136510490 562831219 /nfs/dbraw/zinc/83/12/19/562831219.db2.gz BTGCZDIQOWWXRP-KAZANXJXSA-N 1 0 561.709 0.274 1 0 KCAFRO C[C@@H]1CC(C)(C)[NH2+][C@H](CCO[P@](=O)(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)N2CCOCC2)O1 ZINC000136833975 562831279 /nfs/dbraw/zinc/83/12/79/562831279.db2.gz GHRLHTPACFAVFD-GCXZBIIRSA-N 1 0 550.521 0.691 1 0 KCAFRO C[C@@H]1CC(C)(C)[NH2+][C@@H](CCO[P@](=O)(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)N2CCOCC2)O1 ZINC000136834081 562831266 /nfs/dbraw/zinc/83/12/66/562831266.db2.gz GHRLHTPACFAVFD-SKBGJUEESA-N 1 0 550.521 0.691 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@@H](C)c2ccccc2)CC1 ZINC000139179519 562832367 /nfs/dbraw/zinc/83/23/67/562832367.db2.gz ZDYVIOYBNWGMRY-WZONZLPQSA-N 1 0 514.652 0.800 1 0 KCAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@H](C)c2ccccc2)CC1 ZINC000139179639 562832354 /nfs/dbraw/zinc/83/23/54/562832354.db2.gz ZDYVIOYBNWGMRY-FDDCHVKYSA-N 1 0 514.652 0.800 1 0 KCAFRO CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000140036955 562832887 /nfs/dbraw/zinc/83/28/87/562832887.db2.gz JCYOSRSLFRMEPO-AYMMHLMVSA-N 1 0 510.636 0.034 1 0 KCAFRO CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H](C(N)=[NH2+])[C@H]1O ZINC000140485471 562833081 /nfs/dbraw/zinc/83/30/81/562833081.db2.gz FBHFAKDPYSBTTM-VDRZXAFZSA-N 1 0 509.648 0.823 1 0 KCAFRO COc1c(OC[C@H](O)CN2C[C@H]3CC[C@@H](C2)O3)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 ZINC000140737113 562833287 /nfs/dbraw/zinc/83/32/87/562833287.db2.gz HMUFSTPYKHDNFV-ZACQAIPSSA-N 1 0 522.566 0.164 1 0 KCAFRO Cc1c2c(ccc1[C@H]1CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3C[NH2+]1)C(=O)OC2 ZINC000148955822 562842048 /nfs/dbraw/zinc/84/20/48/562842048.db2.gz KAIVPFKYDYSHMJ-LYHRCORUSA-N 1 0 500.563 0.923 1 0 KCAFRO Cc1c2c(ccc1[C@H]1CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3C[NH2+]1)C(=O)OC2 ZINC000148956024 562842050 /nfs/dbraw/zinc/84/20/50/562842050.db2.gz KAIVPFKYDYSHMJ-HFJQGTKSSA-N 1 0 500.563 0.923 1 0 KCAFRO N=C(CCCS[C@H]1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000150543848 562844304 /nfs/dbraw/zinc/84/43/04/562844304.db2.gz WEOXAPSAYYPZTB-FKBYEOEOSA-N 1 0 759.668 0.951 1 0 KCAFRO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC ZINC000161690829 562849213 /nfs/dbraw/zinc/84/92/13/562849213.db2.gz MRGMYFNMOQANPK-YYNHRMGXSA-N 1 0 674.840 0.154 1 0 KCAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000162103816 562849245 /nfs/dbraw/zinc/84/92/45/562849245.db2.gz ATEVNLOMRGILER-ZXYZSCNASA-N 1 0 657.776 0.492 1 0 KCAFRO CO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@H](C[NH+]3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002754 562850539 /nfs/dbraw/zinc/85/05/39/562850539.db2.gz XHXXOAPJDJYKTL-QPPBQGQZSA-N 1 0 543.672 0.612 1 0 KCAFRO CO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@H](C[NH+]3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002850 562850573 /nfs/dbraw/zinc/85/05/73/562850573.db2.gz XHXXOAPJDJYKTL-ZJSXRUAMSA-N 1 0 543.672 0.612 1 0 KCAFRO CO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@@H](C[NH+]3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002938 562850561 /nfs/dbraw/zinc/85/05/61/562850561.db2.gz XHXXOAPJDJYKTL-URXFXBBRSA-N 1 0 543.672 0.612 1 0 KCAFRO CO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@@H](C[NH+]3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167003011 562850552 /nfs/dbraw/zinc/85/05/52/562850552.db2.gz XHXXOAPJDJYKTL-XUZZJYLKSA-N 1 0 543.672 0.612 1 0 KCAFRO CCO[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)CCCN1C(N)=[NH2+] ZINC000169291364 562851925 /nfs/dbraw/zinc/85/19/25/562851925.db2.gz ZHFMOYWZDUNUOY-JDMLTUGDSA-N 1 0 680.803 0.696 1 0 KCAFRO COCCCOc1cccc(N2CCN(C[C@H]([NH3+])[C@@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1 ZINC000169292784 562852052 /nfs/dbraw/zinc/85/20/52/562852052.db2.gz HZICEIKIQJZJHS-SGNDLWITSA-N 1 0 549.713 0.729 1 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CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000169320763 562856482 /nfs/dbraw/zinc/85/64/82/562856482.db2.gz IKAWNXSCDNJDJY-PSWCNGLWSA-N 1 0 636.831 0.263 1 0 KCAFRO CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000169320768 562856485 /nfs/dbraw/zinc/85/64/85/562856485.db2.gz IKAWNXSCDNJDJY-WXMZZAACSA-N 1 0 636.831 0.263 1 0 KCAFRO NC(=[NH2+])NCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000169322928 562856914 /nfs/dbraw/zinc/85/69/14/562856914.db2.gz DUKJTKPONBNQGP-BPXFVCLUSA-N 1 0 764.954 0.985 1 0 KCAFRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C ZINC000169326488 562857819 /nfs/dbraw/zinc/85/78/19/562857819.db2.gz HXXFUYMDUMTRPV-DQKLJIJWSA-N 1 0 591.750 0.408 1 0 KCAFRO 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CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](Cc3ccc(O)c(CO)c3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc2)=[N+](O)C1(C)C ZINC000653726614 562909218 /nfs/dbraw/zinc/90/92/18/562909218.db2.gz PVSSAPPVBCMEFS-GOTSBHOMSA-N 1 0 656.717 0.299 1 0 KCAFRO CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)[O-])cc2)=[N+](O)C1(C)C ZINC000653726633 562909208 /nfs/dbraw/zinc/90/92/08/562909208.db2.gz ROTGZKWXNCJVEM-GOTSBHOMSA-N 1 0 626.691 0.806 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000653795180 562912987 /nfs/dbraw/zinc/91/29/87/562912987.db2.gz WDUKUTHLCMMDRN-DGEZQFQFSA-N 1 0 697.793 0.805 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000653795186 562912985 /nfs/dbraw/zinc/91/29/85/562912985.db2.gz YKVOLRAZHSPPLC-XJYHXZFBSA-N 1 0 674.755 0.029 1 0 KCAFRO NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000653799663 562913350 /nfs/dbraw/zinc/91/33/50/562913350.db2.gz IQQYNQGXQCQOIG-CWBXHPNXSA-N 1 0 557.598 0.702 1 0 KCAFRO NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000653799681 562913308 /nfs/dbraw/zinc/91/33/08/562913308.db2.gz OXGIXGFYQQZLSO-CMOCDZPBSA-N 1 0 593.578 0.947 1 0 KCAFRO NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000653799682 562913347 /nfs/dbraw/zinc/91/33/47/562913347.db2.gz OXGIXGFYQQZLSO-KJJMTIBFSA-N 1 0 593.578 0.947 1 0 KCAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000653799687 562913359 /nfs/dbraw/zinc/91/33/59/562913359.db2.gz QEKJYEIMQCTVHJ-CWBXHPNXSA-N 1 0 557.598 0.702 1 0 KCAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000653802035 562913428 /nfs/dbraw/zinc/91/34/28/562913428.db2.gz LAKSUAUWEZUBIP-XJYHXZFBSA-N 1 0 658.756 0.324 1 0 KCAFRO COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CC[NH2+]CC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1 ZINC000017306991 561754624 /nfs/dbraw/zinc/75/46/24/561754624.db2.gz ITLGZAWPFASFEO-UIOOFZCWSA-N 1 0 604.624 0.618 3 0 KCAFRO COc1cc(CN2C[C@H](n3cnc4c3ncnc4N3CC[NH+](C)CC3)O[C@H](CO)C2)cc(OC)c1OC ZINC000061895586 562702854 /nfs/dbraw/zinc/70/28/54/562702854.db2.gz MAKXHANZMULQDA-GHTZIAJQSA-N 1 0 513.599 0.996 3 0 KCAFRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH2+]Cc2ccc(OCC(=O)Nc3nccs3)cc2)[C@@H](O)[C@H]1O ZINC000061947289 562704066 /nfs/dbraw/zinc/70/40/66/562704066.db2.gz KHIXKIKVTDIEKW-HAXDFEGKSA-N 1 0 512.552 0.292 3 0 KCAFRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH2+]Cc2ccc(OCC(=O)Nc3ccccn3)cc2)[C@@H](O)[C@H]1O ZINC000066111912 562711915 /nfs/dbraw/zinc/71/19/15/562711915.db2.gz GIRGWHQMUQZUOK-FZGCSJHNSA-N 1 0 506.523 0.230 3 0 KCAFRO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]C[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)cc1 ZINC000072104208 562720368 /nfs/dbraw/zinc/72/03/68/562720368.db2.gz LBVZPPWZDRKTIJ-PTGPVQHPSA-N 1 0 505.535 0.647 3 0 KCAFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccncc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O ZINC000072120084 562723968 /nfs/dbraw/zinc/72/39/68/562723968.db2.gz ZGEPXXQMCHJREW-JXQFQVJHSA-N 1 0 522.610 0.988 3 0 KCAFRO 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]2O ZINC000299847114 562889843 /nfs/dbraw/zinc/88/98/43/562889843.db2.gz XFSBVAOIAHNAPC-VLSIIOBVSA-N 1 0 645.746 0.648 3 0 in-man KCAFRO