smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000000709461 551532684 /nfs/dbraw/zinc/53/26/84/551532684.db2.gz JGTKPJZNVORVPL-KRWDZBQOSA-N 1 0 510.376 1.729 50 0 KDAARO Nc1cc(N)[nH+]c(SCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)n1 ZINC000002705131 552159981 /nfs/dbraw/zinc/15/99/81/552159981.db2.gz GZCGIHDWQZJCJH-UHFFFAOYSA-N 1 0 543.660 1.892 50 0 KDAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002964821 552235847 /nfs/dbraw/zinc/23/58/47/552235847.db2.gz DLQTUWJCJZRTAI-UHFFFAOYSA-N 1 0 506.669 1.347 50 0 KDAARO Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)C3(C)C)CC1 ZINC000003923061 552422576 /nfs/dbraw/zinc/42/25/76/552422576.db2.gz MWIASLNTAGRGGA-ZJPWWDJASA-N 1 0 554.779 1.520 50 0 in-vitro KDAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc3c(c2)[nH]c(=O)n(CCc2ccccc2)c3=O)CC1 ZINC000004019801 552429720 /nfs/dbraw/zinc/42/97/20/552429720.db2.gz BUMMAURHKQVEMG-UHFFFAOYSA-N 1 0 503.603 1.879 50 0 KDAARO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCC(C(N)=O)([NH+]5CCCCC5)CC4)ccc3c2=O)cc1 ZINC000004019803 552429792 /nfs/dbraw/zinc/42/97/92/552429792.db2.gz CAORJLKUZHPCHE-UHFFFAOYSA-N 1 0 519.602 1.693 50 0 KDAARO Cn1ccnc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC[NH+](C)C)n(C)c3)n(C)c2)n(C)c1 ZINC000004243202 552452645 /nfs/dbraw/zinc/45/26/45/552452645.db2.gz HJTFBSLLPXIUSQ-UHFFFAOYSA-N 1 0 576.662 1.874 50 0 KDAARO CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)[NH3+])C[C@@]2(Cc2ccccc2)C1=O ZINC000004393135 552458425 /nfs/dbraw/zinc/45/84/25/552458425.db2.gz KVLLHLWBPNCVNR-SKCUWOTOSA-N 1 0 505.619 1.715 50 0 in-man KDAARO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 ZINC000004534276 552464154 /nfs/dbraw/zinc/46/41/54/552464154.db2.gz JLKJMNJZJBEYLQ-ISJGIBHGSA-N 1 0 665.748 1.401 50 0 KDAARO COc1cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)CNC(=O)OCc2ccccc2)cc2ccccc21 ZINC000004536155 552464175 /nfs/dbraw/zinc/46/41/75/552464175.db2.gz KZPIYKPHCXHBIA-HSZRJFAPSA-N 1 0 577.642 1.578 50 0 KDAARO COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)CNC(=O)OCc2ccccc2)cc2ccccc21 ZINC000004536161 552464117 /nfs/dbraw/zinc/46/41/17/552464117.db2.gz KZPIYKPHCXHBIA-QHCPKHFHSA-N 1 0 577.642 1.578 50 0 KDAARO NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000004536679 552464337 /nfs/dbraw/zinc/46/43/37/552464337.db2.gz BUJDKLNYZGJQFD-QHCPKHFHSA-N 1 0 547.616 1.569 50 0 in-vitro KDAARO NC(=[NH2+])NCCC[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000004536689 552464394 /nfs/dbraw/zinc/46/43/94/552464394.db2.gz BUJDKLNYZGJQFD-HSZRJFAPSA-N 1 0 547.616 1.569 50 0 KDAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577551 552468713 /nfs/dbraw/zinc/46/87/13/552468713.db2.gz AMVPQXWWHXMIJM-MQZDDTPHSA-N 1 0 659.784 1.885 50 0 KDAARO Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 ZINC000005273880 552496289 /nfs/dbraw/zinc/49/62/89/552496289.db2.gz DWTAHKFEIVWFGQ-ZEQRLZLVSA-N 1 0 639.735 1.066 50 0 KDAARO CC(=O)Nc1nc2c(c(=O)[nH]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@H](OC(C)=O)[C@H](C)OC(C)=O)CN2 ZINC000008384354 552989294 /nfs/dbraw/zinc/98/92/94/552989294.db2.gz ZJCHEBFBFOKHNK-XTZPKPCCSA-O 1 0 563.591 1.388 50 0 KDAARO CC(=O)Nc1nc2c(c(=O)[nH]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@H](OC(C)=O)[C@@H](C)OC(C)=O)CN2 ZINC000008384358 552989344 /nfs/dbraw/zinc/98/93/44/552989344.db2.gz ZJCHEBFBFOKHNK-OHOZJJFFSA-O 1 0 563.591 1.388 50 0 KDAARO CC[NH+](CC)CCn1cnc2c1c(=O)n(CCCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C ZINC000008426139 553017836 /nfs/dbraw/zinc/01/78/36/553017836.db2.gz HMBCSVGQCAXWHF-UHFFFAOYSA-N 1 0 517.583 1.511 50 0 biogenic KDAARO CC1CC[NH+](CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1 ZINC000008583388 553079321 /nfs/dbraw/zinc/07/93/21/553079321.db2.gz RQMBEEJPROXPKM-UHFFFAOYSA-N 1 0 510.682 1.384 50 0 KDAARO CC(C)C[NH+](CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C ZINC000008583390 553079309 /nfs/dbraw/zinc/07/93/09/553079309.db2.gz BNGVHOAIQRIOPO-UHFFFAOYSA-N 1 0 526.725 1.876 50 0 KDAARO CCCC[N@H+](CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008583393 553079333 /nfs/dbraw/zinc/07/93/33/553079333.db2.gz DPIGXTLKHMMHAB-UHFFFAOYSA-N 1 0 512.698 1.775 50 0 KDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008583397 553079286 /nfs/dbraw/zinc/07/92/86/553079286.db2.gz AKHMVYPHFWCPES-LJQANCHMSA-N 1 0 524.709 1.917 50 0 KDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008583398 553079298 /nfs/dbraw/zinc/07/92/98/553079298.db2.gz AKHMVYPHFWCPES-IBGZPJMESA-N 1 0 524.709 1.917 50 0 KDAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 ZINC000008583412 553079611 /nfs/dbraw/zinc/07/96/11/553079611.db2.gz RQXIWFWHDCZRRC-GOSISDBHSA-N 1 0 510.682 1.384 50 0 KDAARO C[C@H]1CCC[N@H+](CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 ZINC000008583413 553079533 /nfs/dbraw/zinc/07/95/33/553079533.db2.gz RQXIWFWHDCZRRC-SFHVURJKSA-N 1 0 510.682 1.384 50 0 KDAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008583414 553079600 /nfs/dbraw/zinc/07/96/00/553079600.db2.gz HDYUILZCFRCOAU-GOSISDBHSA-N 1 0 510.682 1.527 50 0 KDAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008583415 553079616 /nfs/dbraw/zinc/07/96/16/553079616.db2.gz HDYUILZCFRCOAU-SFHVURJKSA-N 1 0 510.682 1.527 50 0 KDAARO CC[NH+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O ZINC000008591320 553082234 /nfs/dbraw/zinc/08/22/34/553082234.db2.gz HDYXCSQEYGKEJS-UHFFFAOYSA-N 1 0 576.745 1.744 50 0 KDAARO CC(C)C[NH+](CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)CC(C)C ZINC000008596675 553090942 /nfs/dbraw/zinc/09/09/42/553090942.db2.gz KFBQETQKZCFZPO-UHFFFAOYSA-N 1 0 506.669 1.903 50 0 KDAARO CC[NH+](CC)CCCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C ZINC000008740307 553132177 /nfs/dbraw/zinc/13/21/77/553132177.db2.gz LEYYWCFSBZOCHP-UHFFFAOYSA-N 1 0 517.583 1.511 50 0 biogenic KDAARO COc1cc(C(=O)OCCCn2c(=O)c3c(ncn3CCC[NH+](C)C)n(C)c2=O)cc(OC)c1OC ZINC000008740308 553132171 /nfs/dbraw/zinc/13/21/71/553132171.db2.gz XPTMLGWHWQHKBA-UHFFFAOYSA-N 1 0 503.556 1.121 50 0 biogenic KDAARO COc1cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OC)c1OC ZINC000008764848 553138126 /nfs/dbraw/zinc/13/81/26/553138126.db2.gz RJNLUZUZPNRDJZ-SFHVURJKSA-N 1 0 517.652 1.951 50 0 biogenic KDAARO Cn1c2nc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000008775042 553142274 /nfs/dbraw/zinc/14/22/74/553142274.db2.gz SZMKUVWDBHMHKE-UHFFFAOYSA-N 1 0 514.030 1.446 50 0 KDAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3CC)C2)CC1 ZINC000008812189 553149639 /nfs/dbraw/zinc/14/96/39/553149639.db2.gz YJWUPMHTSORPAR-RTWAWAEBSA-N 1 0 501.694 1.488 50 0 KDAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3CC)C2)CC1 ZINC000008812192 553149600 /nfs/dbraw/zinc/14/96/00/553149600.db2.gz YJWUPMHTSORPAR-NHCUHLMSSA-N 1 0 501.694 1.488 50 0 KDAARO O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCC[NH+]1CCCCCC1 ZINC000008812262 553149595 /nfs/dbraw/zinc/14/95/95/553149595.db2.gz WVNDOQNQVSXGDT-UHFFFAOYSA-N 1 0 510.682 1.529 50 0 KDAARO C[N@H+](CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Cc1ccccc1 ZINC000008812266 553149570 /nfs/dbraw/zinc/14/95/70/553149570.db2.gz USFVHBJGWAKQSE-UHFFFAOYSA-N 1 0 518.661 1.394 50 0 KDAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812271 553149613 /nfs/dbraw/zinc/14/96/13/553149613.db2.gz LBISQKJPTYNEDW-HDICACEKSA-N 1 0 510.682 1.525 50 0 KDAARO C[C@H]1CCC[C@H](C)[NH+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812273 553149907 /nfs/dbraw/zinc/14/99/07/553149907.db2.gz LBISQKJPTYNEDW-ROUUACIJSA-N 1 0 510.682 1.525 50 0 KDAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 ZINC000008812280 553149807 /nfs/dbraw/zinc/14/98/07/553149807.db2.gz XBHJFHPGYGKTMI-KDURUIRLSA-N 1 0 524.709 1.630 50 0 KDAARO CCC[NH+](CCC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812310 553149867 /nfs/dbraw/zinc/14/98/67/553149867.db2.gz BZFATTHCEHJZJL-UHFFFAOYSA-N 1 0 512.698 1.775 50 0 KDAARO CC[NH+](CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C ZINC000009184734 553216834 /nfs/dbraw/zinc/21/68/34/553216834.db2.gz ZLKYOSBAIHGQGN-UHFFFAOYSA-N 1 0 503.556 1.121 50 0 KDAARO O=C(CCc1nc(CN2CCN(C(=O)c3ccc(C[NH+]4CCCCC4)cc3)CC2)no1)N1CCOCC1 ZINC000009274671 553232452 /nfs/dbraw/zinc/23/24/52/553232452.db2.gz AVRGIWHAVZHJGY-UHFFFAOYSA-N 1 0 510.639 1.805 50 0 KDAARO COc1ccccc1N1CC[NH+](CCCNC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)CC1 ZINC000009610427 553288463 /nfs/dbraw/zinc/28/84/63/553288463.db2.gz JMHLXIANHGJLKA-UHFFFAOYSA-N 1 0 522.650 1.519 50 0 KDAARO CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)c1 ZINC000009620985 553291860 /nfs/dbraw/zinc/29/18/60/553291860.db2.gz XIGCAKYCHNTNDH-UHFFFAOYSA-N 1 0 504.657 1.845 50 0 KDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000009724675 553301525 /nfs/dbraw/zinc/30/15/25/553301525.db2.gz YDXZBNLATDNCSY-LJQANCHMSA-N 1 0 504.653 1.944 50 0 KDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000009724683 553301517 /nfs/dbraw/zinc/30/15/17/553301517.db2.gz YDXZBNLATDNCSY-IBGZPJMESA-N 1 0 504.653 1.944 50 0 KDAARO Cn1cc(C(=O)NCCC[N@H+](C)C2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009724735 553301519 /nfs/dbraw/zinc/30/15/19/553301519.db2.gz GBZPFBCSFDHNSD-UHFFFAOYSA-N 1 0 504.653 1.944 50 0 KDAARO Cn1cc(C(=O)NCC[N@H+](C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009724752 553301498 /nfs/dbraw/zinc/30/14/98/553301498.db2.gz LWOIYBDOLAWJQV-UHFFFAOYSA-N 1 0 512.632 1.464 50 0 KDAARO CCn1cc(C(=O)NCCC[NH+]2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009725957 553301814 /nfs/dbraw/zinc/30/18/14/553301814.db2.gz ZPYUUIOTRVLRQP-UHFFFAOYSA-N 1 0 504.653 1.894 50 0 KDAARO CCn1cc(C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009726009 553301952 /nfs/dbraw/zinc/30/19/52/553301952.db2.gz PLBXKAQGSIBTDM-IBGZPJMESA-N 1 0 504.653 1.894 50 0 KDAARO CCn1cc(C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009726016 553301848 /nfs/dbraw/zinc/30/18/48/553301848.db2.gz PLBXKAQGSIBTDM-LJQANCHMSA-N 1 0 504.653 1.894 50 0 KDAARO Cc1sc2ncn(CC(=O)NCCC[NH+]3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000009835135 553310309 /nfs/dbraw/zinc/31/03/09/553310309.db2.gz FXYPQTFRJLXLFJ-UHFFFAOYSA-N 1 0 511.670 1.170 50 0 KDAARO Cc1sc2ncn(CC(=O)NCCC[NH+]3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000009835138 553310372 /nfs/dbraw/zinc/31/03/72/553310372.db2.gz QVLWNRIFVZEDNI-UHFFFAOYSA-N 1 0 511.670 1.026 50 0 KDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000009835141 553310378 /nfs/dbraw/zinc/31/03/78/553310378.db2.gz XXXLQICJLQHRCG-GOSISDBHSA-N 1 0 525.697 1.558 50 0 KDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000009835143 553310361 /nfs/dbraw/zinc/31/03/61/553310361.db2.gz XXXLQICJLQHRCG-SFHVURJKSA-N 1 0 525.697 1.558 50 0 KDAARO CCC[NH+](CCC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000009835150 553310366 /nfs/dbraw/zinc/31/03/66/553310366.db2.gz GHABAUIBXFPLAL-UHFFFAOYSA-N 1 0 513.686 1.416 50 0 KDAARO CC(C)C[NH+](CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C ZINC000009963030 553320804 /nfs/dbraw/zinc/32/08/04/553320804.db2.gz CSJNLAOTKLOIPV-UHFFFAOYSA-N 1 0 510.657 1.163 50 0 KDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000009963060 553320766 /nfs/dbraw/zinc/32/07/66/553320766.db2.gz KGGVHSIWNPOHPV-LJQANCHMSA-N 1 0 508.641 1.204 50 0 KDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000009963065 553320763 /nfs/dbraw/zinc/32/07/63/553320763.db2.gz KGGVHSIWNPOHPV-IBGZPJMESA-N 1 0 508.641 1.204 50 0 KDAARO CCCC[NH+](CCCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000009963108 553321002 /nfs/dbraw/zinc/32/10/02/553321002.db2.gz DVRXFUVDTMVGLY-UHFFFAOYSA-N 1 0 510.657 1.451 50 0 KDAARO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009963122 553321009 /nfs/dbraw/zinc/32/10/09/553321009.db2.gz YECOFCCWCFJKAW-UHFFFAOYSA-N 1 0 528.631 1.214 50 0 KDAARO CC[C@@H](C)[N@H+](CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)C1CCCCC1 ZINC000009963134 553321053 /nfs/dbraw/zinc/32/10/53/553321053.db2.gz SHVSVOHLQMHRKX-HXUWFJFHSA-N 1 0 536.695 1.982 50 0 KDAARO CC[C@H](C)[N@H+](CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)C1CCCCC1 ZINC000009963139 553321039 /nfs/dbraw/zinc/32/10/39/553321039.db2.gz SHVSVOHLQMHRKX-FQEVSTJZSA-N 1 0 536.695 1.982 50 0 KDAARO CC[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)Cc1ccccc1 ZINC000009963159 553320996 /nfs/dbraw/zinc/32/09/96/553320996.db2.gz LHTKSBPATUWOCA-UHFFFAOYSA-N 1 0 530.647 1.461 50 0 KDAARO CCCC[NH+](CCCC)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000009963166 553320982 /nfs/dbraw/zinc/32/09/82/553320982.db2.gz MDXWQEAXBUWZQM-UHFFFAOYSA-N 1 0 524.684 1.841 50 0 KDAARO C[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)C1CCCCC1 ZINC000009963169 553321036 /nfs/dbraw/zinc/32/10/36/553321036.db2.gz UOHVZRAFRYJTBX-UHFFFAOYSA-N 1 0 508.641 1.204 50 0 KDAARO CC(C)C[NH+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C ZINC000009963233 553321022 /nfs/dbraw/zinc/32/10/22/553321022.db2.gz CVJLYRKLRLHJAQ-UHFFFAOYSA-N 1 0 524.684 1.553 50 0 KDAARO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000009963269 553321034 /nfs/dbraw/zinc/32/10/34/553321034.db2.gz LHGCPCRAYHEKCF-OALUTQOASA-N 1 0 508.641 1.202 50 0 KDAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000009963278 553321166 /nfs/dbraw/zinc/32/11/66/553321166.db2.gz LHGCPCRAYHEKCF-RTBURBONSA-N 1 0 508.641 1.202 50 0 KDAARO OCC(CO)(CO)[NH2+]C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000010384381 553335951 /nfs/dbraw/zinc/33/59/51/553335951.db2.gz UJSNIDQFMLKDBK-CQSZACIVSA-N 1 0 502.203 1.986 50 0 KDAARO OCC(CO)(CO)[NH2+]C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000010384387 553336091 /nfs/dbraw/zinc/33/60/91/553336091.db2.gz UJSNIDQFMLKDBK-AWEZNQCLSA-N 1 0 502.203 1.986 50 0 KDAARO O=S(=O)(c1ccc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)cc1)N1CCOCC1 ZINC000012374643 553360887 /nfs/dbraw/zinc/36/08/87/553360887.db2.gz ALLOQZAWGHDZDR-UHFFFAOYSA-N 1 0 509.694 1.983 50 0 KDAARO CC(C)([NH3+])C(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000013493966 553459937 /nfs/dbraw/zinc/45/99/37/553459937.db2.gz UMUPQWIGCOZEOY-QFIPXVFZSA-N 1 0 528.675 1.765 50 0 in-vitro KDAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000013523869 553468664 /nfs/dbraw/zinc/46/86/64/553468664.db2.gz LJBDXDHZJPNUDY-UHFFFAOYSA-N 1 0 534.723 1.853 50 0 KDAARO CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]31c3ccccc3NC1=O)CCC2 ZINC000013555666 553471076 /nfs/dbraw/zinc/47/10/76/553471076.db2.gz RYNCOXCQSCAITC-DTQFFGBLSA-N 1 0 522.583 1.604 50 0 KDAARO COc1cc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OC)c1OC ZINC000013570713 553473699 /nfs/dbraw/zinc/47/36/99/553473699.db2.gz RJNLUZUZPNRDJZ-GOSISDBHSA-N 1 0 517.652 1.951 50 0 KDAARO NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)cc2)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013814589 553492709 /nfs/dbraw/zinc/49/27/09/553492709.db2.gz JZNCEZGBNNZBDQ-RRHHDSEZSA-N 1 0 500.486 1.798 50 0 KDAARO NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)cc2)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013814593 553492694 /nfs/dbraw/zinc/49/26/94/553492694.db2.gz JZNCEZGBNNZBDQ-JLFWUPFSSA-N 1 0 500.486 1.798 50 0 KDAARO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000014951634 553522111 /nfs/dbraw/zinc/52/21/11/553522111.db2.gz XIJHWXXXIMEHKW-LJWNLINESA-N 1 0 571.678 1.193 50 0 endogenous,in-man KDAARO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000014951658 553522344 /nfs/dbraw/zinc/52/23/44/553522344.db2.gz ZEXLJFNSKAHNFH-SYKYGTKKSA-N 1 0 610.715 1.675 50 0 endogenous,in-man KDAARO COCC[N@@H+]1CCc2nc3sc(SCC(=O)N4CCN(c5ccccc5)CC4)nn3c(=O)c2C1 ZINC000015414364 553532478 /nfs/dbraw/zinc/53/24/78/553532478.db2.gz SJNXBMAEHHPEHV-UHFFFAOYSA-N 1 0 500.650 1.596 50 0 KDAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 ZINC000015895275 553540078 /nfs/dbraw/zinc/54/00/78/553540078.db2.gz XBHJFHPGYGKTMI-RTBURBONSA-N 1 0 524.709 1.630 50 0 KDAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 ZINC000015895279 553540177 /nfs/dbraw/zinc/54/01/77/553540177.db2.gz XBHJFHPGYGKTMI-OALUTQOASA-N 1 0 524.709 1.630 50 0 KDAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C2)CC1 ZINC000015936736 553543098 /nfs/dbraw/zinc/54/30/98/553543098.db2.gz PEAMAQLEQQSOSW-QHAWAJNXSA-N 1 0 501.694 1.202 50 0 KDAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C2)CC1 ZINC000015936739 553543082 /nfs/dbraw/zinc/54/30/82/553543082.db2.gz PEAMAQLEQQSOSW-HBMCJLEFSA-N 1 0 501.694 1.202 50 0 KDAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3CC)C2)CC1 ZINC000015936742 553543084 /nfs/dbraw/zinc/54/30/84/553543084.db2.gz YJWUPMHTSORPAR-SFTDATJTSA-N 1 0 501.694 1.488 50 0 KDAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000015943902 553543602 /nfs/dbraw/zinc/54/36/02/553543602.db2.gz LHGCPCRAYHEKCF-KDURUIRLSA-N 1 0 508.641 1.202 50 0 KDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957275 553546323 /nfs/dbraw/zinc/54/63/23/553546323.db2.gz BXEZXMPVDQZFPE-YVMWEGPTSA-N 1 0 510.934 1.563 50 0 biogenic KDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957276 553546261 /nfs/dbraw/zinc/54/62/61/553546261.db2.gz BXEZXMPVDQZFPE-LJZUKVSMSA-N 1 0 510.934 1.563 50 0 biogenic KDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957277 553546307 /nfs/dbraw/zinc/54/63/07/553546307.db2.gz BXEZXMPVDQZFPE-SJFBNKFASA-N 1 0 510.934 1.563 50 0 biogenic KDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957278 553546279 /nfs/dbraw/zinc/54/62/79/553546279.db2.gz BXEZXMPVDQZFPE-SDMYACPNSA-N 1 0 510.934 1.563 50 0 biogenic KDAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000015958681 553546545 /nfs/dbraw/zinc/54/65/45/553546545.db2.gz CYEDUMLTSBWXIT-WKVINZIJSA-N 1 0 510.934 1.764 50 0 biogenic KDAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000015958682 553546565 /nfs/dbraw/zinc/54/65/65/553546565.db2.gz CYEDUMLTSBWXIT-UJAPCULTSA-N 1 0 510.934 1.764 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000015959568 553546669 /nfs/dbraw/zinc/54/66/69/553546669.db2.gz RSYMITBROVGXDY-WGXFTBGVSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000015959570 553546715 /nfs/dbraw/zinc/54/67/15/553546715.db2.gz RSYMITBROVGXDY-OQGNEYSTSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cccc(C)c3NC2=O)cc1OC ZINC000015959575 553546755 /nfs/dbraw/zinc/54/67/55/553546755.db2.gz FDSIATCTSUDLES-RLLIMONSSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cccc(C)c3NC2=O)cc1OC ZINC000015959576 553546661 /nfs/dbraw/zinc/54/66/61/553546661.db2.gz FDSIATCTSUDLES-WTLLVQHOSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959617 553546901 /nfs/dbraw/zinc/54/69/01/553546901.db2.gz UBCMHGNPDGNOIC-YVMWEGPTSA-N 1 0 510.934 1.563 50 0 biogenic KDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959618 553546892 /nfs/dbraw/zinc/54/68/92/553546892.db2.gz UBCMHGNPDGNOIC-LJZUKVSMSA-N 1 0 510.934 1.563 50 0 biogenic KDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959619 553546890 /nfs/dbraw/zinc/54/68/90/553546890.db2.gz UBCMHGNPDGNOIC-SJFBNKFASA-N 1 0 510.934 1.563 50 0 biogenic KDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959620 553546898 /nfs/dbraw/zinc/54/68/98/553546898.db2.gz UBCMHGNPDGNOIC-SDMYACPNSA-N 1 0 510.934 1.563 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000015969292 553547413 /nfs/dbraw/zinc/54/74/13/553547413.db2.gz UILXXRNYDXFAKY-VAXZJENFSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000015969294 553547341 /nfs/dbraw/zinc/54/73/41/553547341.db2.gz UILXXRNYDXFAKY-INPPHVCUSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000015969343 553547390 /nfs/dbraw/zinc/54/73/90/553547390.db2.gz YWKGSECTELBOFJ-WYMULPSZSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000015969346 553547282 /nfs/dbraw/zinc/54/72/82/553547282.db2.gz YWKGSECTELBOFJ-CPVJYWEUSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000015969360 553547373 /nfs/dbraw/zinc/54/73/73/553547373.db2.gz BNUMKFBPNOFSJR-COYUXWILSA-N 1 0 520.586 1.549 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000015969362 553547322 /nfs/dbraw/zinc/54/73/22/553547322.db2.gz BNUMKFBPNOFSJR-MPSBGVKKSA-N 1 0 520.586 1.549 50 0 biogenic KDAARO NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)cc2)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000016009949 553550537 /nfs/dbraw/zinc/55/05/37/553550537.db2.gz JZNCEZGBNNZBDQ-YHZQYDDPSA-N 1 0 500.486 1.798 50 0 KDAARO NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)cc2)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000016009950 553550448 /nfs/dbraw/zinc/55/04/48/553550448.db2.gz JZNCEZGBNNZBDQ-RJESQKRESA-N 1 0 500.486 1.798 50 0 KDAARO CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]31c3ccccc3NC1=O)CCC2 ZINC000016020743 553550957 /nfs/dbraw/zinc/55/09/57/553550957.db2.gz RYNCOXCQSCAITC-FCGIHXDESA-N 1 0 522.583 1.604 50 0 KDAARO CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]31c3ccccc3NC1=O)CCC2 ZINC000016020745 553550876 /nfs/dbraw/zinc/55/08/76/553550876.db2.gz RYNCOXCQSCAITC-XBPVFXAYSA-N 1 0 522.583 1.604 50 0 KDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033754 553551755 /nfs/dbraw/zinc/55/17/55/553551755.db2.gz VRFOWJNWBITJLS-YVMWEGPTSA-N 1 0 510.934 1.610 50 0 KDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033755 553551741 /nfs/dbraw/zinc/55/17/41/553551741.db2.gz VRFOWJNWBITJLS-LJZUKVSMSA-N 1 0 510.934 1.610 50 0 KDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033756 553551773 /nfs/dbraw/zinc/55/17/73/553551773.db2.gz VRFOWJNWBITJLS-SJFBNKFASA-N 1 0 510.934 1.610 50 0 KDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033757 553551751 /nfs/dbraw/zinc/55/17/51/553551751.db2.gz VRFOWJNWBITJLS-SDMYACPNSA-N 1 0 510.934 1.610 50 0 KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000016034056 553551688 /nfs/dbraw/zinc/55/16/88/553551688.db2.gz SFGCKIGLDNDZLI-WGXFTBGVSA-N 1 0 510.522 1.072 50 0 KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000016034057 553551778 /nfs/dbraw/zinc/55/17/78/553551778.db2.gz SFGCKIGLDNDZLI-OQGNEYSTSA-N 1 0 510.522 1.072 50 0 KDAARO CCOc1cc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)ccc1O ZINC000016040142 1066347366 /nfs/dbraw/zinc/34/73/66/1066347366.db2.gz GJFXPZKOXXFGFY-MOPGFXCFSA-N 1 0 508.575 1.651 50 0 KDAARO CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000017356977 553594335 /nfs/dbraw/zinc/59/43/35/553594335.db2.gz IKEQYHAZMQTKSN-HSZRJFAPSA-N 1 0 573.741 1.418 50 0 KDAARO CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000017356980 553594192 /nfs/dbraw/zinc/59/41/92/553594192.db2.gz IKEQYHAZMQTKSN-QHCPKHFHSA-N 1 0 573.741 1.418 50 0 KDAARO O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000017357218 553594546 /nfs/dbraw/zinc/59/45/46/553594546.db2.gz ROXNAMIAPYSKCC-UHFFFAOYSA-N 1 0 544.699 1.711 50 0 KDAARO COc1cccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)c1OC ZINC000019702895 553615286 /nfs/dbraw/zinc/61/52/86/553615286.db2.gz RMFKOAZRDBNMJJ-MJGOQNOKSA-N 1 0 508.575 1.564 50 0 KDAARO COc1ccc(OC)c(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000019703194 553615316 /nfs/dbraw/zinc/61/53/16/553615316.db2.gz QUPGLVOQKHQZAE-MJGOQNOKSA-N 1 0 508.575 1.564 50 0 biogenic KDAARO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1OC ZINC000019907257 553633046 /nfs/dbraw/zinc/63/30/46/553633046.db2.gz WSFFZISWFTVUEH-MOPGFXCFSA-N 1 0 508.575 1.564 50 0 KDAARO CC[NH+]1CCN(CCCNC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000020103655 553687941 /nfs/dbraw/zinc/68/79/41/553687941.db2.gz SGJWRZQVNLWYIR-UHFFFAOYSA-N 1 0 502.685 1.377 50 0 KDAARO COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3c2=O)cc1Cl ZINC000020104205 553688197 /nfs/dbraw/zinc/68/81/97/553688197.db2.gz FJPPQOWBUXNNJW-UHFFFAOYSA-N 1 0 527.025 1.531 50 0 KDAARO CC[NH+]1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc32)CC1 ZINC000020107286 553690300 /nfs/dbraw/zinc/69/03/00/553690300.db2.gz PHXDYRKBQXYGDL-UHFFFAOYSA-N 1 0 506.607 1.268 50 0 KDAARO COc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000020112220 553694222 /nfs/dbraw/zinc/69/42/22/553694222.db2.gz KAFUQFJBMPMKGE-RBUKOAKNSA-N 1 0 524.643 1.729 50 0 biogenic KDAARO COc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=S)N(C)C2=O)c(OC)c1 ZINC000020112222 553694250 /nfs/dbraw/zinc/69/42/50/553694250.db2.gz KESKPSGBIQGYHJ-PKOBYXMFSA-N 1 0 524.643 1.729 50 0 biogenic KDAARO CCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)c3c2=O)CC1 ZINC000020116923 553697685 /nfs/dbraw/zinc/69/76/85/553697685.db2.gz CHFDLFJKPMQXBT-CALCHBBNSA-N 1 0 509.698 1.987 50 0 KDAARO CCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)c3c2=O)CC1 ZINC000020116925 553697655 /nfs/dbraw/zinc/69/76/55/553697655.db2.gz CHFDLFJKPMQXBT-IAGOWNOFSA-N 1 0 509.698 1.987 50 0 KDAARO CCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3c2=O)CC1 ZINC000020116927 553697660 /nfs/dbraw/zinc/69/76/60/553697660.db2.gz CHFDLFJKPMQXBT-IRXDYDNUSA-N 1 0 509.698 1.987 50 0 KDAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020255024 1066415844 /nfs/dbraw/zinc/41/58/44/1066415844.db2.gz DZSUHIUYXKEVFD-QHCPKHFHSA-N 1 0 508.619 1.891 50 0 KDAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020255028 1066209563 /nfs/dbraw/zinc/20/95/63/1066209563.db2.gz DZSUHIUYXKEVFD-HSZRJFAPSA-N 1 0 508.619 1.891 50 0 KDAARO Cn1c2nc(NCc3ccccc3)n(C[C@@H](O)CN3CC[NH+](Cc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000020458954 553654292 /nfs/dbraw/zinc/65/42/92/553654292.db2.gz UVJDDDIPNLVBEJ-QHCPKHFHSA-N 1 0 517.634 1.225 50 0 KDAARO Cn1c2nc(NCc3ccccc3)n(C[C@H](O)CN3CC[NH+](Cc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000020458957 553654268 /nfs/dbraw/zinc/65/42/68/553654268.db2.gz UVJDDDIPNLVBEJ-HSZRJFAPSA-N 1 0 517.634 1.225 50 0 KDAARO Cn1c2nc3n(cc(-c4ccc(Br)cc4)n3CCC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000020494278 553666950 /nfs/dbraw/zinc/66/69/50/553666950.db2.gz REYYHLXVRHAPON-UHFFFAOYSA-N 1 0 501.385 1.838 50 0 KDAARO Cn1c2nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(CCCO)c2c(=O)n(C)c1=O ZINC000020518406 553668813 /nfs/dbraw/zinc/66/88/13/553668813.db2.gz RBRAHDXZMMVOLN-UHFFFAOYSA-N 1 0 502.619 1.723 50 0 KDAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533037 553670603 /nfs/dbraw/zinc/67/06/03/553670603.db2.gz PONCVJITARARDR-HSZRJFAPSA-N 1 0 541.759 1.239 50 0 KDAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533038 553670715 /nfs/dbraw/zinc/67/07/15/553670715.db2.gz PONCVJITARARDR-QHCPKHFHSA-N 1 0 541.759 1.239 50 0 KDAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533039 553670583 /nfs/dbraw/zinc/67/05/83/553670583.db2.gz DBEDRUPSHWVYRP-HSZRJFAPSA-N 1 0 506.669 1.347 50 0 KDAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533040 553670623 /nfs/dbraw/zinc/67/06/23/553670623.db2.gz DBEDRUPSHWVYRP-QHCPKHFHSA-N 1 0 506.669 1.347 50 0 KDAARO CC[NH+]1CCN(Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)cc2)CC1 ZINC000020533041 553670678 /nfs/dbraw/zinc/67/06/78/553670678.db2.gz MRLJLLCKSNOSPC-HSZRJFAPSA-N 1 0 535.711 1.558 50 0 KDAARO CC[NH+]1CCN(Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)cc2)CC1 ZINC000020533042 553670666 /nfs/dbraw/zinc/67/06/66/553670666.db2.gz MRLJLLCKSNOSPC-QHCPKHFHSA-N 1 0 535.711 1.558 50 0 KDAARO CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000020533137 553670757 /nfs/dbraw/zinc/67/07/57/553670757.db2.gz ZHYVMISRCCNQFG-RUZDIDTESA-N 1 0 505.729 1.999 50 0 KDAARO CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000020533138 553670632 /nfs/dbraw/zinc/67/06/32/553670632.db2.gz ZHYVMISRCCNQFG-VWLOTQADSA-N 1 0 505.729 1.999 50 0 KDAARO COCCn1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020533410 553670743 /nfs/dbraw/zinc/67/07/43/553670743.db2.gz VKWOASKYHXKRSK-UHFFFAOYSA-N 1 0 502.619 1.987 50 0 KDAARO CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]31c3ccccc3NC1=O)CCC2 ZINC000020546646 553671015 /nfs/dbraw/zinc/67/10/15/553671015.db2.gz RYNCOXCQSCAITC-KUDZAEMMSA-N 1 0 522.583 1.604 50 0 KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000020547521 553671329 /nfs/dbraw/zinc/67/13/29/553671329.db2.gz SFGCKIGLDNDZLI-WUABMQKPSA-N 1 0 510.522 1.072 50 0 KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000020547523 553671369 /nfs/dbraw/zinc/67/13/69/553671369.db2.gz SFGCKIGLDNDZLI-OFCWLIIESA-N 1 0 510.522 1.072 50 0 KDAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000020611581 553679374 /nfs/dbraw/zinc/67/93/74/553679374.db2.gz CYEDUMLTSBWXIT-NRGSMNHXSA-N 1 0 510.934 1.764 50 0 biogenic KDAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000020611583 553679417 /nfs/dbraw/zinc/67/94/17/553679417.db2.gz CYEDUMLTSBWXIT-XVIHEJCXSA-N 1 0 510.934 1.764 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cccc(C)c3NC2=O)cc1OC ZINC000020611912 553679699 /nfs/dbraw/zinc/67/96/99/553679699.db2.gz FDSIATCTSUDLES-OZLNXOMTSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cccc(C)c3NC2=O)cc1OC ZINC000020611914 553679764 /nfs/dbraw/zinc/67/97/64/553679764.db2.gz FDSIATCTSUDLES-DVVWYOFYSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCN4CC[NH+](CC)CC4)cc3)c(=O)c2cc1OCC ZINC000020616832 553680082 /nfs/dbraw/zinc/68/00/82/553680082.db2.gz ULTLIPPTUGCZKT-UHFFFAOYSA-N 1 0 523.634 1.903 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 ZINC000020683794 553688619 /nfs/dbraw/zinc/68/86/19/553688619.db2.gz PKTYQBBGZSAGPC-UHFFFAOYSA-N 1 0 503.669 1.850 50 0 KDAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000020683804 553688646 /nfs/dbraw/zinc/68/86/46/553688646.db2.gz RZESOIAYSAWALT-UHFFFAOYSA-N 1 0 523.659 1.860 50 0 KDAARO CC[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc32)CC1 ZINC000020686695 553689393 /nfs/dbraw/zinc/68/93/93/553689393.db2.gz KYXCANCVFJMWBM-IBGZPJMESA-N 1 0 503.669 1.849 50 0 KDAARO CC[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc32)CC1 ZINC000020686701 553689202 /nfs/dbraw/zinc/68/92/02/553689202.db2.gz KYXCANCVFJMWBM-LJQANCHMSA-N 1 0 503.669 1.849 50 0 KDAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020687408 553689272 /nfs/dbraw/zinc/68/92/72/553689272.db2.gz LBISQKJPTYNEDW-QZTJIDSGSA-N 1 0 510.682 1.525 50 0 KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000020755922 553695140 /nfs/dbraw/zinc/69/51/40/553695140.db2.gz UILXXRNYDXFAKY-MJYNAXLSSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000020755927 553695259 /nfs/dbraw/zinc/69/52/59/553695259.db2.gz UILXXRNYDXFAKY-XECMSXCGSA-N 1 0 506.559 1.241 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000020756002 553695198 /nfs/dbraw/zinc/69/51/98/553695198.db2.gz BNUMKFBPNOFSJR-TWTJARBPSA-N 1 0 520.586 1.549 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000020756006 553695232 /nfs/dbraw/zinc/69/52/32/553695232.db2.gz BNUMKFBPNOFSJR-IKOUWSNPSA-N 1 0 520.586 1.549 50 0 biogenic KDAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000020760206 553695484 /nfs/dbraw/zinc/69/54/84/553695484.db2.gz MKXVCWDPNXXPEY-UHFFFAOYSA-N 1 0 526.663 1.948 50 0 KDAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000020760226 553695505 /nfs/dbraw/zinc/69/55/05/553695505.db2.gz POYZQOHXORYTOA-UHFFFAOYSA-N 1 0 512.636 1.558 50 0 KDAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)ncn3n2)cc1 ZINC000021017814 553705642 /nfs/dbraw/zinc/70/56/42/553705642.db2.gz IXFZAIVEVDGEHK-UHFFFAOYSA-N 1 0 515.618 1.891 50 0 KDAARO CCCCN1C(=O)c2cc(C(=O)NCCN3CC[NH+](CC)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531069 553710531 /nfs/dbraw/zinc/71/05/31/553710531.db2.gz LLSOUYNVJXRABT-SANMLTNESA-N 1 0 501.676 1.324 50 0 KDAARO CCCCN1C(=O)c2cc(C(=O)NCCN3CC[NH+](CC)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531071 553710372 /nfs/dbraw/zinc/71/03/72/553710372.db2.gz LLSOUYNVJXRABT-AREMUKBSSA-N 1 0 501.676 1.324 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccccc2)N(C)C3=O)CC1 ZINC000021876273 553718827 /nfs/dbraw/zinc/71/88/27/553718827.db2.gz SMHACLCQNYZSSL-HHHXNRCGSA-N 1 0 509.655 1.191 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(C)C3=O)CC1 ZINC000021876276 553718845 /nfs/dbraw/zinc/71/88/45/553718845.db2.gz SMHACLCQNYZSSL-MHZLTWQESA-N 1 0 509.655 1.191 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)CC1 ZINC000021876799 553719114 /nfs/dbraw/zinc/71/91/14/553719114.db2.gz UUFCBCPPPYVVEK-HHHXNRCGSA-N 1 0 527.645 1.330 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)CC1 ZINC000021876802 553719141 /nfs/dbraw/zinc/71/91/41/553719141.db2.gz UUFCBCPPPYVVEK-MHZLTWQESA-N 1 0 527.645 1.330 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCC2)N(CC)C3=O)CC1 ZINC000021877554 553719679 /nfs/dbraw/zinc/71/96/79/553719679.db2.gz HIZYACGHOVGLGG-AREMUKBSSA-N 1 0 501.676 1.324 50 0 KDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCC2)N(CC)C3=O)CC1 ZINC000021877556 553719718 /nfs/dbraw/zinc/71/97/18/553719718.db2.gz HIZYACGHOVGLGG-SANMLTNESA-N 1 0 501.676 1.324 50 0 KDAARO CC(C)(C)OC(=O)CN1CC[NH2+]CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1 ZINC000022583211 553747270 /nfs/dbraw/zinc/74/72/70/553747270.db2.gz NMHVTLJFPDOJOD-UHFFFAOYSA-N 1 0 514.708 1.521 50 0 in-vitro KDAARO CC[NH+]1CCN(CCCNC(=O)c2sc3ncn(CC(=O)N4CCCC[C@@H]4C)c(=O)c3c2C)CC1 ZINC000022810594 553751437 /nfs/dbraw/zinc/75/14/37/553751437.db2.gz YFJMWXBADOJKNF-SFHVURJKSA-N 1 0 502.685 1.925 50 0 KDAARO CC[NH+]1CCN(CCCNC(=O)c2sc3ncn(CC(=O)N4CCCC[C@H]4C)c(=O)c3c2C)CC1 ZINC000022810601 553751444 /nfs/dbraw/zinc/75/14/44/553751444.db2.gz YFJMWXBADOJKNF-GOSISDBHSA-N 1 0 502.685 1.925 50 0 KDAARO COc1cc(/C=C/C(=O)NCC(=O)N2CCC([N@H+](C)CCN3CCOCC3)CC2)ccc1OC(C)C ZINC000022932075 553767808 /nfs/dbraw/zinc/76/78/08/553767808.db2.gz BFLGAHGZDXSOQU-SOFGYWHQSA-N 1 0 502.656 1.867 50 0 KDAARO CCCN1C(=O)c2cc(C(=O)NCCCN3CC[NH+](CCC)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000022937072 553768170 /nfs/dbraw/zinc/76/81/70/553768170.db2.gz PWRGEINSHPCSDW-HHHXNRCGSA-N 1 0 515.703 1.714 50 0 KDAARO CCCN1C(=O)c2cc(C(=O)NCCCN3CC[NH+](CCC)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000022937074 553768151 /nfs/dbraw/zinc/76/81/51/553768151.db2.gz PWRGEINSHPCSDW-MHZLTWQESA-N 1 0 515.703 1.714 50 0 KDAARO CCCCN1C(=O)c2cc(C(=O)NCCCN3CC[NH+](CC)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000022937077 553768127 /nfs/dbraw/zinc/76/81/27/553768127.db2.gz VDWDXSCGMDNLCD-MHZLTWQESA-N 1 0 515.703 1.714 50 0 KDAARO CCCCN1C(=O)c2cc(C(=O)NCCCN3CC[NH+](CC)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000022937080 553768191 /nfs/dbraw/zinc/76/81/91/553768191.db2.gz VDWDXSCGMDNLCD-HHHXNRCGSA-N 1 0 515.703 1.714 50 0 KDAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000022947461 553768454 /nfs/dbraw/zinc/76/84/54/553768454.db2.gz NJVOYKMQEQLAAE-UHFFFAOYSA-N 1 0 549.738 1.106 50 0 KDAARO COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000023337609 1066208803 /nfs/dbraw/zinc/20/88/03/1066208803.db2.gz OKZYGSKYPSKZBP-QFIPXVFZSA-N 1 0 516.664 1.791 50 0 KDAARO COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000023337611 1066208861 /nfs/dbraw/zinc/20/88/61/1066208861.db2.gz OKZYGSKYPSKZBP-JOCHJYFZSA-N 1 0 516.664 1.791 50 0 KDAARO CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]CCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1C ZINC000025584643 553811961 /nfs/dbraw/zinc/81/19/61/553811961.db2.gz JHLRZWKSYPVVOX-SFHVURJKSA-N 1 0 528.027 1.597 50 0 KDAARO CC(=O)Oc1c(C)cc(OC[C@H](O)C[NH2+]CCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1C ZINC000025584651 553811970 /nfs/dbraw/zinc/81/19/70/553811970.db2.gz JHLRZWKSYPVVOX-GOSISDBHSA-N 1 0 528.027 1.597 50 0 KDAARO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000025782806 553813834 /nfs/dbraw/zinc/81/38/34/553813834.db2.gz UXCUYXDJYCOPDL-GVAUOCQISA-N 1 0 521.570 1.301 50 0 KDAARO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000025782810 553813837 /nfs/dbraw/zinc/81/38/37/553813837.db2.gz UXCUYXDJYCOPDL-SDHOMARFSA-N 1 0 521.570 1.301 50 0 KDAARO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027301133 571360686 /nfs/dbraw/zinc/36/06/86/571360686.db2.gz XIJHWXXXIMEHKW-HFLBTKGNSA-N 1 0 571.678 1.193 50 0 KDAARO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000029748671 553849808 /nfs/dbraw/zinc/84/98/08/553849808.db2.gz QPCJVTNPNFDKLO-UHFFFAOYSA-N 1 0 556.685 1.504 50 0 KDAARO Cc1sc2ncn(CC(=O)NCC[N@@H+]3CCc4ccccc4C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000029752559 553853689 /nfs/dbraw/zinc/85/36/89/553853689.db2.gz JEQQTZPXVMRGGY-UHFFFAOYSA-N 1 0 608.750 1.242 50 0 KDAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1 ZINC000032958317 553881390 /nfs/dbraw/zinc/88/13/90/553881390.db2.gz AQOMVWWDVPYCQJ-UHFFFAOYSA-N 1 0 529.663 1.863 50 0 KDAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000032958319 553881405 /nfs/dbraw/zinc/88/14/05/553881405.db2.gz PIMNCAKGRWGOQH-UHFFFAOYSA-N 1 0 532.663 1.969 50 0 KDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(=O)[nH]c3ccccc32)CC1 ZINC000033000557 553887963 /nfs/dbraw/zinc/88/79/63/553887963.db2.gz OVYOYFAXAPTORN-UHFFFAOYSA-N 1 0 525.631 1.943 50 0 KDAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1 ZINC000033024765 553889257 /nfs/dbraw/zinc/88/92/57/553889257.db2.gz ACYKUPBPDYURSN-OAHLLOKOSA-N 1 0 502.597 1.829 50 0 KDAARO CC[NH+](CC)CCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1 ZINC000033024766 553889223 /nfs/dbraw/zinc/88/92/23/553889223.db2.gz ACYKUPBPDYURSN-HNNXBMFYSA-N 1 0 502.597 1.829 50 0 KDAARO O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCCCC3)C2)s1 ZINC000033024769 553889211 /nfs/dbraw/zinc/88/92/11/553889211.db2.gz YOQHIYGHHYJGFL-MRXNPFEDSA-N 1 0 514.608 1.973 50 0 KDAARO O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCCCC3)C2)s1 ZINC000033024770 553889226 /nfs/dbraw/zinc/88/92/26/553889226.db2.gz YOQHIYGHHYJGFL-INIZCTEOSA-N 1 0 514.608 1.973 50 0 KDAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)CC1 ZINC000033024771 553889244 /nfs/dbraw/zinc/88/92/44/553889244.db2.gz WEFZEAFBFMMFFN-MRXNPFEDSA-N 1 0 514.608 1.926 50 0 KDAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)CC1 ZINC000033024772 553889276 /nfs/dbraw/zinc/88/92/76/553889276.db2.gz WEFZEAFBFMMFFN-INIZCTEOSA-N 1 0 514.608 1.926 50 0 KDAARO O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C2)s1 ZINC000033024785 553889260 /nfs/dbraw/zinc/88/92/60/553889260.db2.gz DAJIMAMBBPDEBO-MRXNPFEDSA-N 1 0 514.608 1.973 50 0 KDAARO O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCC[NH+]3CCCC3)C2)s1 ZINC000033024786 553889288 /nfs/dbraw/zinc/88/92/88/553889288.db2.gz DAJIMAMBBPDEBO-INIZCTEOSA-N 1 0 514.608 1.973 50 0 KDAARO O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCCC3)C2)s1 ZINC000033024787 553889294 /nfs/dbraw/zinc/88/92/94/553889294.db2.gz OVOHTVMRCOYTTR-OAHLLOKOSA-N 1 0 500.581 1.583 50 0 KDAARO O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCCC3)C2)s1 ZINC000033024788 553889281 /nfs/dbraw/zinc/88/92/81/553889281.db2.gz OVOHTVMRCOYTTR-HNNXBMFYSA-N 1 0 500.581 1.583 50 0 KDAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CC[NH+](C)CC4)CC3)s2)cc1 ZINC000033024862 553889447 /nfs/dbraw/zinc/88/94/47/553889447.db2.gz DBEYTOCPIRGAFN-UHFFFAOYSA-N 1 0 513.668 1.705 50 0 KDAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032951 553891843 /nfs/dbraw/zinc/89/18/43/553891843.db2.gz FAMFLKVSELSVEL-UHFFFAOYSA-N 1 0 519.599 1.950 50 0 KDAARO CN(CC(=O)N1CCCC1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032965 553891835 /nfs/dbraw/zinc/89/18/35/553891835.db2.gz LNQHKBTWJNMZJK-UHFFFAOYSA-N 1 0 503.600 1.731 50 0 KDAARO CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032967 553891658 /nfs/dbraw/zinc/89/16/58/553891658.db2.gz OFFPPOPYJKYYBW-UHFFFAOYSA-N 1 0 505.616 1.977 50 0 KDAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)CC(=O)N3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033032997 553891590 /nfs/dbraw/zinc/89/15/90/553891590.db2.gz KBKLLANJJXTFCO-UHFFFAOYSA-N 1 0 515.636 1.600 50 0 KDAARO CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033000 553891802 /nfs/dbraw/zinc/89/18/02/553891802.db2.gz FLGNXVGJJKSJJV-UHFFFAOYSA-N 1 0 517.652 1.846 50 0 KDAARO CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033002 553891703 /nfs/dbraw/zinc/89/17/03/553891703.db2.gz JWXPTJUWSUAXCP-UHFFFAOYSA-N 1 0 503.625 1.504 50 0 KDAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)CC(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033192 553892241 /nfs/dbraw/zinc/89/22/41/553892241.db2.gz WVRQKKXCPPGJKG-UHFFFAOYSA-N 1 0 515.636 1.136 50 0 KDAARO COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033196 553892139 /nfs/dbraw/zinc/89/21/39/553892139.db2.gz XFBUAJMCLCZELG-UHFFFAOYSA-N 1 0 503.625 1.040 50 0 KDAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033033246 553892212 /nfs/dbraw/zinc/89/22/12/553892212.db2.gz WBRNIRYQLHVUMN-UHFFFAOYSA-N 1 0 503.625 1.302 50 0 KDAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1 ZINC000033033250 553892126 /nfs/dbraw/zinc/89/21/26/553892126.db2.gz XMGCJBKBNURYBT-UHFFFAOYSA-N 1 0 517.652 1.692 50 0 KDAARO COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033033338 553892694 /nfs/dbraw/zinc/89/26/94/553892694.db2.gz SIHWHDAAFAHHQQ-UHFFFAOYSA-N 1 0 517.652 1.348 50 0 KDAARO COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033033369 553892622 /nfs/dbraw/zinc/89/26/22/553892622.db2.gz MRWOKFIWXBSQAD-UHFFFAOYSA-N 1 0 517.652 1.348 50 0 KDAARO CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033445 553892726 /nfs/dbraw/zinc/89/27/26/553892726.db2.gz HEBCOFLPYIOJQM-UHFFFAOYSA-N 1 0 501.653 1.914 50 0 KDAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)N(C)CC(=O)N2CCOCC2)ccc1N1CC[NH2+]CC1 ZINC000033033525 553892570 /nfs/dbraw/zinc/89/25/70/553892570.db2.gz KDOIDBLUJSNBFV-UHFFFAOYSA-N 1 0 515.636 1.136 50 0 KDAARO COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2C)c1 ZINC000033033530 553892718 /nfs/dbraw/zinc/89/27/18/553892718.db2.gz KZFYSYQEDTWHMY-UHFFFAOYSA-N 1 0 503.625 1.040 50 0 KDAARO CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000033033557 553892950 /nfs/dbraw/zinc/89/29/50/553892950.db2.gz RKATXOWIUFGBMP-UHFFFAOYSA-N 1 0 517.652 1.894 50 0 KDAARO Cc1nn(CCCC(=O)NCCN2CC[NH+](C)CC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261399 553916277 /nfs/dbraw/zinc/91/62/77/553916277.db2.gz KXHURAXZALBAGV-UHFFFAOYSA-N 1 0 502.623 1.825 50 0 KDAARO CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033264020 553916931 /nfs/dbraw/zinc/91/69/31/553916931.db2.gz QYHXGVQYUZYQNM-UHFFFAOYSA-N 1 0 519.668 1.938 50 0 KDAARO COc1ccc(CCNC(=O)Cn2c3ccc(S(=O)(=O)N4CCC[NH2+]CCC4)cc3oc2=O)cc1OC ZINC000033356216 553939803 /nfs/dbraw/zinc/93/98/03/553939803.db2.gz PXPAKSZVWAZUSU-UHFFFAOYSA-N 1 0 532.619 1.345 50 0 KDAARO Cc1sc2ncn(CC(=O)NCCC[N@@H+]3CCc4ccccc4C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000033356836 553944827 /nfs/dbraw/zinc/94/48/27/553944827.db2.gz SJTOXKUQPDRSSG-UHFFFAOYSA-N 1 0 622.777 1.632 50 0 KDAARO CC[N@H+](CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O)Cc1ccccc1 ZINC000033357208 553947520 /nfs/dbraw/zinc/94/75/20/553947520.db2.gz QUGCFHSOKTXXEP-UHFFFAOYSA-N 1 0 547.703 1.816 50 0 KDAARO Cc1sc2ncn(CC(=O)NCCC[NH+]3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000033357717 553950355 /nfs/dbraw/zinc/95/03/55/553950355.db2.gz QDGFPZKPMUIKAF-UHFFFAOYSA-N 1 0 588.760 1.450 50 0 KDAARO COc1ccc(CCN(C)C(=O)c2coc(CN3CCN(C[C@@H](O)C[N@H+](C)C(C)C)CC3)n2)cc1OC ZINC000034677628 553983281 /nfs/dbraw/zinc/98/32/81/553983281.db2.gz YATYFYLSBSSJTG-QFIPXVFZSA-N 1 0 517.671 1.825 50 0 KDAARO COc1ccc(CCN(C)C(=O)c2coc(CN3CCN(C[C@H](O)C[N@H+](C)C(C)C)CC3)n2)cc1OC ZINC000034677629 553983327 /nfs/dbraw/zinc/98/33/27/553983327.db2.gz YATYFYLSBSSJTG-JOCHJYFZSA-N 1 0 517.671 1.825 50 0 KDAARO O=C(c1coc(CN2CCN(C[C@H](O)C[NH+]3CCCCC3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000034677716 553983544 /nfs/dbraw/zinc/98/35/44/553983544.db2.gz WFFKWABOPLRUDP-XMMPIXPASA-N 1 0 514.646 1.741 50 0 KDAARO O=C(c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCCCC3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000034677717 553983548 /nfs/dbraw/zinc/98/35/48/553983548.db2.gz WFFKWABOPLRUDP-DEOSSOPVSA-N 1 0 514.646 1.741 50 0 KDAARO CC(C)[N@H+](C)C[C@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677718 553983604 /nfs/dbraw/zinc/98/36/04/553983604.db2.gz IWIWTZFIWXMCNS-QHCPKHFHSA-N 1 0 502.635 1.595 50 0 KDAARO CC(C)[N@H+](C)C[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677719 553983655 /nfs/dbraw/zinc/98/36/55/553983655.db2.gz IWIWTZFIWXMCNS-HSZRJFAPSA-N 1 0 502.635 1.595 50 0 KDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(C[C@H](O)C[NH+]5CCCCC5)CC4)n3)CC2)c1 ZINC000034677762 553983627 /nfs/dbraw/zinc/98/36/27/553983627.db2.gz PDWSLAFTIJXSIA-XMMPIXPASA-N 1 0 526.682 1.610 50 0 KDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(C[C@@H](O)C[NH+]5CCCCC5)CC4)n3)CC2)c1 ZINC000034677763 553983661 /nfs/dbraw/zinc/98/36/61/553983661.db2.gz PDWSLAFTIJXSIA-DEOSSOPVSA-N 1 0 526.682 1.610 50 0 KDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(C[C@@H](O)C[N@H+](C)C(C)C)CC4)n3)CC2)c1 ZINC000034677764 553983581 /nfs/dbraw/zinc/98/35/81/553983581.db2.gz QYYHJMIWIYWMDI-QHCPKHFHSA-N 1 0 514.671 1.464 50 0 KDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(C[C@H](O)C[N@H+](C)C(C)C)CC4)n3)CC2)c1 ZINC000034677765 553983668 /nfs/dbraw/zinc/98/36/68/553983668.db2.gz QYYHJMIWIYWMDI-HSZRJFAPSA-N 1 0 514.671 1.464 50 0 KDAARO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCC[N@@H+](C[C@H](O)CN3CCOCC3)CC2)nc1 ZINC000034682240 553985641 /nfs/dbraw/zinc/98/56/41/553985641.db2.gz FXBOOXHXIXVVCB-QFIPXVFZSA-N 1 0 504.031 1.958 50 0 KDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCC[N@@H+]3CCc4ccccc4C3)C1)OCC(=O)N2 ZINC000035378968 554046650 /nfs/dbraw/zinc/04/66/50/554046650.db2.gz CCUAHCWJOVBLMG-NRFANRHFSA-N 1 0 512.632 1.901 50 0 KDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCC[N@@H+]3CCc4ccccc4C3)C1)OCC(=O)N2 ZINC000035378969 554046607 /nfs/dbraw/zinc/04/66/07/554046607.db2.gz CCUAHCWJOVBLMG-OAQYLSRUSA-N 1 0 512.632 1.901 50 0 KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000035806913 554075973 /nfs/dbraw/zinc/07/59/73/554075973.db2.gz RSYMITBROVGXDY-OFCWLIIESA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000035806916 554076069 /nfs/dbraw/zinc/07/60/69/554076069.db2.gz RSYMITBROVGXDY-WUABMQKPSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000035807554 554076517 /nfs/dbraw/zinc/07/65/17/554076517.db2.gz YWKGSECTELBOFJ-FKRWJQPVSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000035807557 554076563 /nfs/dbraw/zinc/07/65/63/554076563.db2.gz YWKGSECTELBOFJ-GPNHVJLWSA-N 1 0 526.977 1.586 50 0 biogenic KDAARO O=C(COc1ccccc1)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926329 554099053 /nfs/dbraw/zinc/09/90/53/554099053.db2.gz BCZXPCJDJMCYNE-UHFFFAOYSA-N 1 0 502.619 1.815 50 0 KDAARO COc1ccc(CC(=O)N2CCN(c3nc(CN4CC[NH+](Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926331 554099160 /nfs/dbraw/zinc/09/91/60/554099160.db2.gz ITVZISIJYOBPFY-UHFFFAOYSA-N 1 0 516.646 1.988 50 0 KDAARO O=C(COCc1ccccc1)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926341 554099067 /nfs/dbraw/zinc/09/90/67/554099067.db2.gz DBPVKHJYITYIGM-UHFFFAOYSA-N 1 0 516.646 1.953 50 0 KDAARO Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CC[NH+](Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926807 554100942 /nfs/dbraw/zinc/10/09/42/554100942.db2.gz LRVIWYYDYSQDTO-UHFFFAOYSA-N 1 0 522.675 1.907 50 0 KDAARO COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccc(F)cc2)c1 ZINC000035981950 554118146 /nfs/dbraw/zinc/11/81/46/554118146.db2.gz DEUWWRKIYVAHTA-QHCPKHFHSA-N 1 0 512.582 1.986 50 0 KDAARO COc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccc(F)cc2)c1 ZINC000035981951 554118002 /nfs/dbraw/zinc/11/80/02/554118002.db2.gz DEUWWRKIYVAHTA-HSZRJFAPSA-N 1 0 512.582 1.986 50 0 KDAARO COc1ccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000035986388 554119067 /nfs/dbraw/zinc/11/90/67/554119067.db2.gz ORMYOXSIVQDVHO-DEOSSOPVSA-N 1 0 524.618 1.855 50 0 KDAARO COc1ccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000035986389 554119059 /nfs/dbraw/zinc/11/90/59/554119059.db2.gz ORMYOXSIVQDVHO-XMMPIXPASA-N 1 0 524.618 1.855 50 0 KDAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)COC ZINC000036072872 554170835 /nfs/dbraw/zinc/17/08/35/554170835.db2.gz YZDHQSDVPSZQJM-UHFFFAOYSA-N 1 0 528.654 1.626 50 0 KDAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)COC ZINC000036083295 554175144 /nfs/dbraw/zinc/17/51/44/554175144.db2.gz CLMHTTCOYQUTGM-UHFFFAOYSA-N 1 0 528.654 1.626 50 0 KDAARO O[C@H](CN1CCOCC1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1 ZINC000036249738 554210160 /nfs/dbraw/zinc/21/01/60/554210160.db2.gz ZCHNKMWNUHOCMX-PKTZIBPZSA-N 1 0 504.603 1.991 50 0 KDAARO O[C@H](CN1CCOCC1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H]1CCCO1 ZINC000036249739 554210168 /nfs/dbraw/zinc/21/01/68/554210168.db2.gz ZCHNKMWNUHOCMX-DHIUTWEWSA-N 1 0 504.603 1.991 50 0 KDAARO COCCN(CCC(=O)NCC[NH+]1CCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037577274 554252209 /nfs/dbraw/zinc/25/22/09/554252209.db2.gz MRHAOJQBILZIIB-UHFFFAOYSA-N 1 0 510.639 1.620 50 0 KDAARO CC[NH+]1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc32)CC1 ZINC000038147098 554270195 /nfs/dbraw/zinc/27/01/95/554270195.db2.gz YHMSZDFFULVDPG-UHFFFAOYSA-N 1 0 536.633 1.277 50 0 KDAARO COc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1 ZINC000038550299 554275218 /nfs/dbraw/zinc/27/52/18/554275218.db2.gz NPQREWVOCRVFGJ-PKOBYXMFSA-N 1 0 508.575 1.564 50 0 biogenic KDAARO CC[NH+](CC)CCNc1nc2c(c(=O)n(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)n2C)n1C ZINC000039931153 554281307 /nfs/dbraw/zinc/28/13/07/554281307.db2.gz CQQCLQKRWMIJRK-UHFFFAOYSA-N 1 0 532.598 1.070 50 0 KDAARO C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000052955754 554329633 /nfs/dbraw/zinc/32/96/33/554329633.db2.gz XCGSFFUVFURLIX-VFGNJEKYSA-N 1 0 581.673 1.991 50 0 fda KDAARO Cc1cc(C)nc(SCCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000056918670 554351309 /nfs/dbraw/zinc/35/13/09/554351309.db2.gz ZUNJXNKDHRPXME-UHFFFAOYSA-N 1 0 520.663 1.955 50 0 KDAARO Cc1ccc(OC[C@H](O)Cn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000056972303 554351605 /nfs/dbraw/zinc/35/16/05/554351605.db2.gz IWNHWIZPGLGVQR-JOCHJYFZSA-N 1 0 518.618 1.802 50 0 KDAARO Cc1ccc(OC[C@@H](O)Cn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000056972306 554351632 /nfs/dbraw/zinc/35/16/32/554351632.db2.gz IWNHWIZPGLGVQR-QFIPXVFZSA-N 1 0 518.618 1.802 50 0 KDAARO Cc1cccc(OC[C@H](O)Cn2c3c(nc2N2CC[NH+](Cc4ccccc4)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000056978338 554351688 /nfs/dbraw/zinc/35/16/88/554351688.db2.gz XFHMXTMLROPIAA-JOCHJYFZSA-N 1 0 518.618 1.504 50 0 KDAARO Cc1cccc(OC[C@@H](O)Cn2c3c(nc2N2CC[NH+](Cc4ccccc4)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000056978340 554351643 /nfs/dbraw/zinc/35/16/43/554351643.db2.gz XFHMXTMLROPIAA-QFIPXVFZSA-N 1 0 518.618 1.504 50 0 KDAARO Cc1nnc(SCCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 ZINC000056992073 554351668 /nfs/dbraw/zinc/35/16/68/554351668.db2.gz FBAJGJANWHMTCC-UHFFFAOYSA-N 1 0 512.665 1.708 50 0 KDAARO Cc1ccnc(SCCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000056992074 554351674 /nfs/dbraw/zinc/35/16/74/554351674.db2.gz TYUGMZZOGXIDDT-UHFFFAOYSA-N 1 0 506.636 1.647 50 0 KDAARO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 ZINC000058592154 554364873 /nfs/dbraw/zinc/36/48/73/554364873.db2.gz JLKJMNJZJBEYLQ-SDHOMARFSA-N 1 0 665.748 1.401 50 0 KDAARO COc1ccccc1N(C[C@H](O)CN1CCN(CC[NH+]2CCCC2)CC1)S(=O)(=O)c1ccccc1 ZINC000061721389 554505580 /nfs/dbraw/zinc/50/55/80/554505580.db2.gz PPMYVDZREBGORA-HSZRJFAPSA-N 1 0 502.681 1.965 50 0 KDAARO COc1ccccc1N(C[C@@H](O)CN1CCN(CC[NH+]2CCCC2)CC1)S(=O)(=O)c1ccccc1 ZINC000061721390 554505963 /nfs/dbraw/zinc/50/59/63/554505963.db2.gz PPMYVDZREBGORA-QHCPKHFHSA-N 1 0 502.681 1.965 50 0 KDAARO CCn1c2c(C(=O)NCCN3CC[NH+](CC)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000065330869 554526608 /nfs/dbraw/zinc/52/66/08/554526608.db2.gz ZFGVZXBFVBYXJC-UHFFFAOYSA-N 1 0 521.666 1.450 50 0 KDAARO CCCn1cc(C(=O)N2CCC[N@H+](C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 ZINC000067337062 554530718 /nfs/dbraw/zinc/53/07/18/554530718.db2.gz CKTXKJLWIKRXEA-UHFFFAOYSA-N 1 0 518.684 1.980 50 0 KDAARO CC(C)C[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337221 554531002 /nfs/dbraw/zinc/53/10/02/554531002.db2.gz RKRJPNYALCRXKO-UHFFFAOYSA-N 1 0 509.076 1.998 50 0 KDAARO CC(C)C[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000067337759 554531513 /nfs/dbraw/zinc/53/15/13/554531513.db2.gz ZZIZHLHPFWLFBK-UHFFFAOYSA-N 1 0 509.076 1.998 50 0 KDAARO COc1cc(C(=O)NCCC[NH+]2CCCCC2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000070664541 553594727 /nfs/dbraw/zinc/59/47/27/553594727.db2.gz JBFGPMHGXURSSQ-OVFYEYCDSA-N 1 0 622.668 1.763 50 0 biogenic KDAARO COc1cc(C(=O)NCCC[NH+]2CCCCC2)ccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000070664544 553594614 /nfs/dbraw/zinc/59/46/14/553594614.db2.gz JBFGPMHGXURSSQ-IXMSMLDRSA-N 1 0 622.668 1.763 50 0 biogenic KDAARO CC[NH+](CC)CCNC(=O)c1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1 ZINC000070664709 553594947 /nfs/dbraw/zinc/59/49/47/553594947.db2.gz YAQKKPAGOYYBGW-CBNWRBMVSA-N 1 0 596.630 1.229 50 0 biogenic KDAARO CC[NH+](CC)CCNC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1 ZINC000070664710 553594998 /nfs/dbraw/zinc/59/49/98/553594998.db2.gz YAQKKPAGOYYBGW-JBMSBTKCSA-N 1 0 596.630 1.229 50 0 biogenic KDAARO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1OC ZINC000070665050 553595432 /nfs/dbraw/zinc/59/54/32/553595432.db2.gz YSIUGLOPEBEYLR-MJGOQNOKSA-N 1 0 538.601 1.573 50 0 biogenic KDAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665981 553597407 /nfs/dbraw/zinc/59/74/07/553597407.db2.gz XNZOOKULEFZSKF-VSLJHXCZSA-N 1 0 556.656 1.716 50 0 biogenic KDAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665982 553597449 /nfs/dbraw/zinc/59/74/49/553597449.db2.gz XNZOOKULEFZSKF-XBGDGDIBSA-N 1 0 556.656 1.716 50 0 biogenic KDAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665983 553597495 /nfs/dbraw/zinc/59/74/95/553597495.db2.gz XNZOOKULEFZSKF-ZMQRZERRSA-N 1 0 556.656 1.716 50 0 biogenic KDAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665984 553597390 /nfs/dbraw/zinc/59/73/90/553597390.db2.gz XNZOOKULEFZSKF-WRZGNNGBSA-N 1 0 556.656 1.716 50 0 biogenic KDAARO COc1cc(OC)c(OC)cc1CC1(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O ZINC000070669913 553599466 /nfs/dbraw/zinc/59/94/66/553599466.db2.gz ORSPKOGLIZTSTG-MJGOQNOKSA-N 1 0 538.601 1.573 50 0 biogenic KDAARO COc1cc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1O ZINC000070670202 553601006 /nfs/dbraw/zinc/60/10/06/553601006.db2.gz KPTJPGDTFBINCW-SJORKVTESA-N 1 0 620.444 1.866 50 0 KDAARO COc1cc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OC ZINC000070670219 553600856 /nfs/dbraw/zinc/60/08/56/553600856.db2.gz UPHXAJCLXFCSCV-MOPGFXCFSA-N 1 0 554.669 1.738 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697360 553612808 /nfs/dbraw/zinc/61/28/08/553612808.db2.gz NCNYNAVURBMHFJ-WTLLVQHOSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697366 553612861 /nfs/dbraw/zinc/61/28/61/553612861.db2.gz NCNYNAVURBMHFJ-DVVWYOFYSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697371 553612818 /nfs/dbraw/zinc/61/28/18/553612818.db2.gz NCNYNAVURBMHFJ-RLLIMONSSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697373 553612794 /nfs/dbraw/zinc/61/27/94/553612794.db2.gz NCNYNAVURBMHFJ-OZLNXOMTSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701398 553621758 /nfs/dbraw/zinc/62/17/58/553621758.db2.gz VMRFIHOXIDPZJS-WTLLVQHOSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701400 553621734 /nfs/dbraw/zinc/62/17/34/553621734.db2.gz VMRFIHOXIDPZJS-DVVWYOFYSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701402 553621775 /nfs/dbraw/zinc/62/17/75/553621775.db2.gz VMRFIHOXIDPZJS-RLLIMONSSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701404 553621622 /nfs/dbraw/zinc/62/16/22/553621622.db2.gz VMRFIHOXIDPZJS-OZLNXOMTSA-N 1 0 541.004 1.894 50 0 biogenic KDAARO CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCC[N@H+](C)CC2)CC1 ZINC000071328450 553635370 /nfs/dbraw/zinc/63/53/70/553635370.db2.gz SENDSSLCOBYNTE-UHFFFAOYSA-N 1 0 504.657 1.590 50 0 KDAARO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000071766838 553636409 /nfs/dbraw/zinc/63/64/09/553636409.db2.gz UXCUYXDJYCOPDL-SDHSZQHLSA-N 1 0 521.570 1.301 50 0 KDAARO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000071766840 553636431 /nfs/dbraw/zinc/63/64/31/553636431.db2.gz UXCUYXDJYCOPDL-DSITVLBTSA-N 1 0 521.570 1.301 50 0 KDAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccn2)CC1 ZINC000079193569 553668965 /nfs/dbraw/zinc/66/89/65/553668965.db2.gz IWNVLOSZNKBTGM-RTWAWAEBSA-N 1 0 502.619 1.589 50 0 biogenic KDAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000085876580 553688779 /nfs/dbraw/zinc/68/87/79/553688779.db2.gz CMIMSNSYFZLOCQ-PKTZIBPZSA-N 1 0 559.667 1.918 50 0 biogenic KDAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCn2c(nnc2C(F)(F)F)C1 ZINC000085876776 553688812 /nfs/dbraw/zinc/68/88/12/553688812.db2.gz KWMICOCFBPSRPP-CVEARBPZSA-N 1 0 531.539 1.498 50 0 biogenic KDAARO COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(=O)cc(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)cc1 ZINC000085877480 553689421 /nfs/dbraw/zinc/68/94/21/553689421.db2.gz UEDOHPILCAUWCE-YADHBBJMSA-N 1 0 595.722 1.387 50 0 biogenic KDAARO COc1cc(OCC(=O)NCCCN2CC[NH+](CCCNC(=O)COc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000095862353 553714183 /nfs/dbraw/zinc/71/41/83/553714183.db2.gz AAQXZBZDCUADET-UHFFFAOYSA-N 1 0 648.754 1.826 50 0 KDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)n(C)c1=O ZINC000096019868 553716887 /nfs/dbraw/zinc/71/68/87/553716887.db2.gz XIHFRYGVURIKQY-UHFFFAOYSA-N 1 0 558.672 1.524 50 0 KDAARO CCOC(=O)Cn1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096901721 553757940 /nfs/dbraw/zinc/75/79/40/553757940.db2.gz RMTGWWXYZKUNDE-UHFFFAOYSA-N 1 0 530.629 1.904 50 0 KDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000097957499 553846287 /nfs/dbraw/zinc/84/62/87/553846287.db2.gz OKPJPBULGBLLEI-UHFFFAOYSA-N 1 0 544.645 1.514 50 0 KDAARO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000097972453 553967119 /nfs/dbraw/zinc/96/71/19/553967119.db2.gz XIJHWXXXIMEHKW-BPXGVECKSA-N 1 0 571.678 1.193 50 0 KDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000097987808 554027301 /nfs/dbraw/zinc/02/73/01/554027301.db2.gz CFRIAEXRTHRLEB-UHFFFAOYSA-N 1 0 558.672 1.904 50 0 KDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000097993330 554031166 /nfs/dbraw/zinc/03/11/66/554031166.db2.gz UDZROSMUVBPOGS-NRFANRHFSA-N 1 0 539.036 1.849 50 0 KDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000097993331 554031264 /nfs/dbraw/zinc/03/12/64/554031264.db2.gz UDZROSMUVBPOGS-OAQYLSRUSA-N 1 0 539.036 1.849 50 0 KDAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000098007026 554062491 /nfs/dbraw/zinc/06/24/91/554062491.db2.gz VAQRAIRRIIFXAS-OSIQOQRZSA-N 1 0 534.638 1.618 50 0 KDAARO COc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccc(F)cc2)cc1OC ZINC000098014655 554091759 /nfs/dbraw/zinc/09/17/59/554091759.db2.gz SYXCMTJJHHLBLD-QFIPXVFZSA-N 1 0 542.608 1.994 50 0 KDAARO COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccc(F)cc2)cc1OC ZINC000098014656 554091822 /nfs/dbraw/zinc/09/18/22/554091822.db2.gz SYXCMTJJHHLBLD-JOCHJYFZSA-N 1 0 542.608 1.994 50 0 KDAARO OCC(CO)(CO)[NH2+]C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048115 554159462 /nfs/dbraw/zinc/15/94/62/554159462.db2.gz QFUNDOVMQXMILT-CQSZACIVSA-N 1 0 596.203 1.670 50 0 KDAARO OCC(CO)(CO)[NH2+]C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048116 554159512 /nfs/dbraw/zinc/15/95/12/554159512.db2.gz QFUNDOVMQXMILT-AWEZNQCLSA-N 1 0 596.203 1.670 50 0 KDAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100166509 554236821 /nfs/dbraw/zinc/23/68/21/554236821.db2.gz VAQRAIRRIIFXAS-BMEWAZJXSA-N 1 0 534.638 1.618 50 0 KDAARO Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000100957024 554539921 /nfs/dbraw/zinc/53/99/21/554539921.db2.gz MRMLRVAVQLUZFA-UHFFFAOYSA-N 1 0 529.404 1.737 50 0 KDAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000100957070 554540181 /nfs/dbraw/zinc/54/01/81/554540181.db2.gz JVUXYVWLRKQDDA-UHFFFAOYSA-N 1 0 542.447 1.652 50 0 KDAARO CCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)c3c2=O)CC1 ZINC000101222746 554687872 /nfs/dbraw/zinc/68/78/72/554687872.db2.gz OBNGVRXKRZGKGL-UHFFFAOYSA-N 1 0 588.756 1.840 50 0 KDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O ZINC000101304613 554714379 /nfs/dbraw/zinc/71/43/79/554714379.db2.gz WOEGZPHAZMOJTQ-OAQYLSRUSA-N 1 0 602.787 1.838 50 0 KDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O ZINC000101304619 554714396 /nfs/dbraw/zinc/71/43/96/554714396.db2.gz WOEGZPHAZMOJTQ-NRFANRHFSA-N 1 0 602.787 1.838 50 0 KDAARO Cc1sc2ncn(CC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000101304631 554714449 /nfs/dbraw/zinc/71/44/49/554714449.db2.gz NUMOSGAERWQTMO-BGYRXZFFSA-N 1 0 602.787 1.552 50 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1 0 544.674 1.850 50 0 KDAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000101513181 554793421 /nfs/dbraw/zinc/79/34/21/554793421.db2.gz PMVCFQMMANPDDU-RUZDIDTESA-N 1 0 549.738 1.106 50 0 KDAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000101513183 554793356 /nfs/dbraw/zinc/79/33/56/554793356.db2.gz PMVCFQMMANPDDU-VWLOTQADSA-N 1 0 549.738 1.106 50 0 KDAARO CC(=O)Nc1nc2c(c(=O)[nH]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@@H](OC(C)=O)[C@H](C)OC(C)=O)CN2 ZINC000101552262 554796417 /nfs/dbraw/zinc/79/64/17/554796417.db2.gz ZJCHEBFBFOKHNK-IGUJJWBZSA-O 1 0 563.591 1.388 50 0 KDAARO CC(=O)Nc1nc2c(c(=O)[nH]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@@H](OC(C)=O)[C@@H](C)OC(C)=O)CN2 ZINC000101552268 554796450 /nfs/dbraw/zinc/79/64/50/554796450.db2.gz ZJCHEBFBFOKHNK-OAEOJWKDSA-O 1 0 563.591 1.388 50 0 KDAARO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccccn3)N(C/C=C/c3ccc(OC)cc3)C2)c1C(=O)OC ZINC000102432031 554927040 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/nfs/dbraw/zinc/06/77/56/555067756.db2.gz YTHDEYBOUNFLKB-UHFFFAOYSA-N 1 0 530.672 1.321 50 0 KDAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103013878 555208042 /nfs/dbraw/zinc/20/80/42/555208042.db2.gz VAQRAIRRIIFXAS-UFXRUVHKSA-N 1 0 534.638 1.618 50 0 KDAARO O=C(CN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]1CCCC[N@@H+]12)N1CCOCC1 ZINC000103022445 555213646 /nfs/dbraw/zinc/21/36/46/555213646.db2.gz FNNKSNDAVJMNBK-LBCJCTBSSA-N 1 0 514.582 1.761 50 0 KDAARO O=C(CN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCC[N@@H+]12)N1CCOCC1 ZINC000103022448 555213587 /nfs/dbraw/zinc/21/35/87/555213587.db2.gz FNNKSNDAVJMNBK-OAWVOVMNSA-N 1 0 514.582 1.761 50 0 KDAARO c1ccc(-n2nnnc2OCC[NH+](CCOc2nnnn2-c2ccccc2)CCOc2nnnn2-c2ccccc2)cc1 ZINC000103705695 555464389 /nfs/dbraw/zinc/46/43/89/555464389.db2.gz AAIJRTLUZNVTCN-UHFFFAOYSA-N 1 0 581.601 1.453 50 0 KDAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)C2)CC1 ZINC000104177134 562825100 /nfs/dbraw/zinc/82/51/00/562825100.db2.gz PEAMAQLEQQSOSW-ACRUOGEOSA-N 1 0 501.694 1.202 50 0 KDAARO O[C@@H](CN1CCOCC1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1 ZINC000104998916 571388940 /nfs/dbraw/zinc/38/89/40/571388940.db2.gz ZCHNKMWNUHOCMX-GOTSBHOMSA-N 1 0 504.603 1.991 50 0 KDAARO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCC[N@@H+](C[C@@H](O)CN3CCOCC3)CC2)nc1 ZINC000105032155 571389908 /nfs/dbraw/zinc/38/99/08/571389908.db2.gz FXBOOXHXIXVVCB-JOCHJYFZSA-N 1 0 504.031 1.958 50 0 KDAARO O=C(c1cccc(F)c1)N(CCN1CCOCC1)C[C@@H]1CN(C[C@@H](O)COCc2ccco2)CCO1 ZINC000105038246 571390030 /nfs/dbraw/zinc/39/00/30/571390030.db2.gz KXULLCMDPSBYQK-NOZRDPDXSA-N 1 0 505.587 1.472 50 0 KDAARO O=C(c1ccc(F)cc1)N(CCN1CCOCC1)C[C@@H]1CN(C[C@@H](O)COCC(F)(F)C(F)F)CCO1 ZINC000105038840 571390059 /nfs/dbraw/zinc/39/00/59/571390059.db2.gz UNQCEPYUBDCEHB-RTWAWAEBSA-N 1 0 539.542 1.579 50 0 KDAARO O=C(c1ccccc1)N(CCN1CCOCC1)C[C@@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000105038846 571390049 /nfs/dbraw/zinc/39/00/49/571390049.db2.gz NVURMVOLSKFVNH-RSXGOPAZSA-N 1 0 501.599 1.741 50 0 KDAARO O=C(c1cccc(F)c1)N(CCN1CCOCC1)C[C@@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000105039164 571390064 /nfs/dbraw/zinc/39/00/64/571390064.db2.gz NEVMRSUQSPOJED-RSXGOPAZSA-N 1 0 519.589 1.880 50 0 KDAARO COc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=S)N(C)C2=O)c(OC)c1OC ZINC000106030884 571411018 /nfs/dbraw/zinc/41/10/18/571411018.db2.gz UZZQNHQHEZLKKC-PKOBYXMFSA-N 1 0 554.669 1.738 50 0 biogenic KDAARO Cc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc2oc(=O)ccc12 ZINC000150344274 571459272 /nfs/dbraw/zinc/45/92/72/571459272.db2.gz RBKHOTLLIQRMRT-SDHOMARFSA-N 1 0 665.748 1.401 50 0 KDAARO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)[O-])C(C)C ZINC000150353432 562843301 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1.741 50 0 KDAARO COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@@H](O)CN3CCOCC3)CCO2)cc(OC)c1OC ZINC000169680444 571556661 /nfs/dbraw/zinc/55/66/61/571556661.db2.gz FDULKCVRZQIZRV-VXKWHMMOSA-N 1 0 509.644 1.205 50 0 KDAARO C[C@H]1CC[C@@H]2[N@@H+](C[C@@H]3[C@@H]4C[C@H]5[C@H](CC(=O)[C@H]6C[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000169715859 571559258 /nfs/dbraw/zinc/55/92/58/571559258.db2.gz DHQFYEJMFMYGCV-ZOIBVQJZSA-N 1 0 591.786 1.711 50 0 KDAARO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000169721028 1066349226 /nfs/dbraw/zinc/34/92/26/1066349226.db2.gz ZEXLJFNSKAHNFH-FAPGNOQXSA-N 1 0 610.715 1.675 50 0 KDAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000216182873 571593393 /nfs/dbraw/zinc/59/33/93/571593393.db2.gz AMVPQXWWHXMIJM-MOBIUZRASA-N 1 0 659.784 1.885 50 0 KDAARO 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/nfs/dbraw/zinc/20/87/14/1066208714.db2.gz NTLAICDIAJYSNE-LJQANCHMSA-N 1 0 538.557 1.658 50 0 KDAARO C[C@H]1CN(C2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl ZINC000618256610 1066354584 /nfs/dbraw/zinc/35/45/84/1066354584.db2.gz JXDXZJWTZSNINH-AWEZNQCLSA-N 1 0 565.018 1.515 50 0 KDAARO CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CN(C4CC[NH+](CCO)CC4)C3=O)cc2)CC1 ZINC000675007947 1066216473 /nfs/dbraw/zinc/21/64/73/1066216473.db2.gz GSGZVVBUUPURET-UHFFFAOYSA-N 1 0 515.611 1.605 50 0 KDAARO COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3cc(C4CC[NH2+]CC4)ccn3)C[C@@H]1NC2=O ZINC000952855819 1066357980 /nfs/dbraw/zinc/35/79/80/1066357980.db2.gz DQCCIXGVKNBGNY-OZXSUGGESA-N 1 0 547.616 1.381 50 0 KDAARO CC(C)=CC[NH+]1CCC2(CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc3cccc(c3)C2)CC1 ZINC000952855846 1066358524 /nfs/dbraw/zinc/35/85/24/1066358524.db2.gz HLFDOXMPEHHDCT-OTEJSBPHSA-N 1 0 613.800 1.639 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ccccn1)CC2 ZINC000952855870 1066358389 /nfs/dbraw/zinc/35/83/89/1066358389.db2.gz JWRILISFLPDDEF-JPBZRQQJSA-N 1 0 636.794 1.268 50 0 KDAARO Cc1nc(C[N@@H+]2CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc3cccc(c3)OCC(=O)NCCC2)c2ccccn12 ZINC000952855894 1066358424 /nfs/dbraw/zinc/35/84/24/1066358424.db2.gz NRCFBMTVQZXGRB-TVYLWUJTSA-N 1 0 677.847 1.879 50 0 KDAARO CC(C)[C@H]1NC(=O)COc2ccc(cc2)C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O ZINC000952855904 1066358512 /nfs/dbraw/zinc/35/85/12/1066358512.db2.gz PHKAIVQDTNETLJ-VAKKJXARSA-N 1 0 660.816 1.524 50 0 KDAARO COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)CCC[NH+](C)C)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O ZINC000952855906 1066358173 /nfs/dbraw/zinc/35/81/73/1066358173.db2.gz PSANXXRDHIQDDI-UYEZAFAQSA-N 1 0 706.885 1.565 50 0 KDAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2cncn2C(C)C)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952855924 1066358300 /nfs/dbraw/zinc/35/83/00/1066358300.db2.gz SDNKHYJMXTZGGP-MPZGHSIBSA-N 1 0 655.841 1.700 50 0 KDAARO O=C(CC[NH+]1CCCCC1)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952855929 1066359032 /nfs/dbraw/zinc/35/90/32/1066359032.db2.gz STANNKTUQXVEIG-VWLOTQADSA-N 1 0 535.693 1.553 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ccsc1)CC2 ZINC000952855939 1066358929 /nfs/dbraw/zinc/35/89/29/1066358929.db2.gz UQELDUUEFDPNCI-LAVAFMAYSA-N 1 0 641.835 1.935 50 0 KDAARO Cc1cc(C)c(C[N@H+]2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)c(-n2cccn2)c1 ZINC000952855973 1066358847 /nfs/dbraw/zinc/35/88/47/1066358847.db2.gz YAIFVOWXGFTDCK-WXVAWEFUSA-N 1 0 569.670 1.556 50 0 KDAARO CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC([N@@H+]3CCc4ccccc4C3)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O ZINC000952855999 1066358822 /nfs/dbraw/zinc/35/88/22/1066358822.db2.gz ACSBWVWFXQELBZ-UFWKFHLFSA-N 1 0 686.854 1.792 50 0 KDAARO CC(C)[NH+]1CCC(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C2)CC1 ZINC000952856047 1066359312 /nfs/dbraw/zinc/35/93/12/1066359312.db2.gz FDQBXSWPPXLZIK-OATBXSGESA-N 1 0 671.843 1.848 50 0 KDAARO Cc1cccnc1CN1CCN(C2=[NH+]C3=CC(=N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC3)N2)CC1 ZINC000952856110 1066359799 /nfs/dbraw/zinc/35/97/99/1066359799.db2.gz KKSTXAYRFRGDQL-GHVWSFOVSA-N 1 0 627.794 1.526 50 0 KDAARO CN1CCNC(=O)C[C@H]2C[N@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952856240 1066360103 /nfs/dbraw/zinc/36/01/03/1066360103.db2.gz UFXUUKNXHREXCF-NBGIEHNGSA-N 1 0 576.061 1.592 50 0 KDAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1cnc(N)s1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952856347 1066360142 /nfs/dbraw/zinc/36/01/42/1066360142.db2.gz FVKQEFVYEUDXTB-LQCMOVKCSA-N 1 0 685.852 1.717 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](CCn1c3ccccc3oc1=O)CC2 ZINC000952856357 1066360818 /nfs/dbraw/zinc/36/08/18/1066360818.db2.gz ZVNBARITADOFEE-NKBCUSNNSA-N 1 0 706.841 1.281 50 0 KDAARO O=C(C[N@@H+]1CC[C@@]23c4ccccc4N(CC(=O)NCCCOc4cccc(c4)[C@H]12)C3=O)N1CCOCC1 ZINC000952856386 1066360711 /nfs/dbraw/zinc/36/07/11/1066360711.db2.gz BAWXXBGNNTXOSN-XTEPFMGCSA-N 1 0 504.587 1.476 50 0 KDAARO Cc1cc(N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)nc(N2CCCCC2)[nH+]1 ZINC000952856412 1066360926 /nfs/dbraw/zinc/36/09/26/1066360926.db2.gz DCBXWRMAOWHDJC-FPOVZHCZSA-N 1 0 505.583 1.358 50 0 KDAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1cnc(C)[nH]1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952856443 1066361022 /nfs/dbraw/zinc/36/10/22/1066361022.db2.gz IBPLKZNADSWBMT-MBBMMDPKSA-N 1 0 667.812 1.710 50 0 KDAARO Cc1[nH+]c(CN2C[C@@H]3C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cn3nn2)c2ccccn12 ZINC000952856463 1066361437 /nfs/dbraw/zinc/36/14/37/1066361437.db2.gz IYDAOHMLJGTTKP-JZTSUELASA-N 1 0 583.697 1.548 50 0 KDAARO CN1CCNC(=O)C[C@H]2C[N@H+](Cc3ccc4c(c3)OC(F)(F)O4)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952856581 1066362066 /nfs/dbraw/zinc/36/20/66/1066362066.db2.gz ACFPQVZNBURDHS-FXAWDEMLSA-N 1 0 555.542 1.075 50 0 KDAARO CN1CCNC(=O)C[C@H]2C[N@H+](Cc3ccc(OC(F)(F)F)cc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952856597 1066361751 /nfs/dbraw/zinc/36/17/51/1066361751.db2.gz BMUVTKZOJKFWJA-PGRDOPGGSA-N 1 0 559.549 1.652 50 0 KDAARO CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CCN(C(=O)c2cccc(C[NH3+])c2)CCNC1=O ZINC000952856618 1066361967 /nfs/dbraw/zinc/36/19/67/1066361967.db2.gz DGKBCYDTWAHRBW-BOGJOCPPSA-N 1 0 697.237 1.684 50 0 KDAARO COc1cccc2c1OCc1cn(nn1)[C@@H]1C[N@H+](Cc3cccnc3)C[C@@H]1CC(=O)NCCN(C)C2=O ZINC000952856640 1066362008 /nfs/dbraw/zinc/36/20/08/1066362008.db2.gz AWHCWNHYHNAVKV-SIKLNZKXSA-N 1 0 505.579 1.526 50 0 KDAARO CCc1oc(C(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cc1C[NH+](CC)CC ZINC000952856653 1066362438 /nfs/dbraw/zinc/36/24/38/1066362438.db2.gz BVXDCNUMTIYZKC-RDPSFJRHSA-N 1 0 537.621 1.903 50 0 KDAARO CCc1nc(C)c(C[NH+]2CCC3(CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc4cccc(c4)C3)CC2)[nH]1 ZINC000952856701 1066362321 /nfs/dbraw/zinc/36/23/21/1066362321.db2.gz PQGHJIPJDMIORW-OVTZPUTCSA-N 1 0 667.852 1.467 50 0 KDAARO Cc1ncsc1C[N@@H+]1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc2cccc(c2)OCC(=O)NCCC1 ZINC000952856753 1066362957 /nfs/dbraw/zinc/36/29/57/1066362957.db2.gz DUCMBSPXTTYZAX-DNBKINIGSA-N 1 0 644.839 1.688 50 0 KDAARO Cc1ccc2c(c1)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@H](CC(C)C)C(=O)NCc1cn(nn1)CCO2 ZINC000952856767 1066363086 /nfs/dbraw/zinc/36/30/86/1066363086.db2.gz LVTBZXDNKLNFMI-XZOQPEGZSA-N 1 0 527.670 1.657 50 0 KDAARO Cc1ccc2c(c1)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCO2 ZINC000952856769 1066363041 /nfs/dbraw/zinc/36/30/41/1066363041.db2.gz GULFVTSOXANBST-IZZNHLLZSA-N 1 0 561.687 1.853 50 0 KDAARO O=C1NCCCn2cc(nn2)CC2(CC[NH+](Cc3cnc(N4CCCC4)nc3)CC2)C(=O)N[C@H]1Cc1ccccc1 ZINC000952856820 1066363129 /nfs/dbraw/zinc/36/31/29/1066363129.db2.gz GLVWPRFXWSGBBR-SANMLTNESA-N 1 0 557.703 1.741 50 0 KDAARO CCc1oc(C(=O)N2CCC3(CNC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)COc4cccc(c4)C3)CC2)cc1C[NH+]1CCCC1 ZINC000952856877 1066363510 /nfs/dbraw/zinc/36/35/10/1066363510.db2.gz IDFVKDMNQTZOKC-ARVREXMNSA-N 1 0 720.868 1.384 50 0 KDAARO CC(C)C[C@H]1NC(=O)[C@H](CCCC[NH+](C)C)NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC1=O ZINC000952856970 1066363942 /nfs/dbraw/zinc/36/39/42/1066363942.db2.gz PIBFXVDJNSHNOQ-XZOQPEGZSA-N 1 0 513.643 1.348 50 0 KDAARO COc1ccc2ccccc2c1C[N@@H+]1C[C@@H]2CC(=O)NCCN(C)C(=O)c3cccn(c3=O)Cc3cn(nn3)[C@@H]2C1 ZINC000952857060 1066363974 /nfs/dbraw/zinc/36/39/74/1066363974.db2.gz NVSPMWMFYWZNGF-HFZDXXHNSA-N 1 0 555.639 1.915 50 0 KDAARO O=C(CC[NH+]1CCCCCC1)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952857086 1066364544 /nfs/dbraw/zinc/36/45/44/1066364544.db2.gz XWBHAFCWVVSUCU-SANMLTNESA-N 1 0 549.720 1.943 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ccncc1)CC2 ZINC000952857185 1066364940 /nfs/dbraw/zinc/36/49/40/1066364940.db2.gz AOOHVCBOJYKZKS-JPBZRQQJSA-N 1 0 636.794 1.268 50 0 KDAARO C[NH+](C)CCCC[C@@H]1NC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000952857231 1066364842 /nfs/dbraw/zinc/36/48/42/1066364842.db2.gz NSZQBNUJNKCHFF-RRPNLBNLSA-N 1 0 561.687 1.935 50 0 KDAARO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](CCOc1ccc(F)cc1)CC2 ZINC000952857309 1066366034 /nfs/dbraw/zinc/36/60/34/1066366034.db2.gz DVOVNLUQGRINLY-OIFPXGRLSA-N 1 0 653.752 1.011 50 0 KDAARO [NH3+]CC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1 ZINC000952857357 1066365795 /nfs/dbraw/zinc/36/57/95/1066365795.db2.gz SFPMCEHHURDWDZ-DQEYMECFSA-N 1 0 524.618 1.197 50 0 KDAARO NC(=O)C1CC[NH+](CC(=O)N2CC[C@@]34c5ccccc5N(CC(=O)NCCCOc5cccc(c5)[C@H]23)C4=O)CC1 ZINC000952857374 1066366046 /nfs/dbraw/zinc/36/60/46/1066366046.db2.gz PWPXHEMIEPRRQN-BHBYDHKZSA-N 1 0 545.640 1.341 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ccccc1)CC2 ZINC000952857383 1066366024 /nfs/dbraw/zinc/36/60/24/1066366024.db2.gz MSYVYSZXIRZBRW-AMZZPRKGSA-N 1 0 635.806 1.873 50 0 KDAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1cnc(N(C)C)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857483 1066366315 /nfs/dbraw/zinc/36/63/15/1066366315.db2.gz ZPTOYTGHPWFYTC-HAFIXEQPSA-N 1 0 708.865 1.534 50 0 KDAARO C[C@@H]1NC(=O)COc2cc(O)cc(c2)C(=O)NCCCN(C(=O)CSCC[NH+]2CCCC2)CCCCN(C)C1=O ZINC000952857557 1066367017 /nfs/dbraw/zinc/36/70/17/1066367017.db2.gz XILBMKMIEVHRSG-NRFANRHFSA-N 1 0 577.748 1.305 50 0 KDAARO COc1cc2ccc1OCC(=O)NCCC[N@H+](Cc1ccc(CN(C)S(C)(=O)=O)o1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2 ZINC000952857566 1066366844 /nfs/dbraw/zinc/36/68/44/1066366844.db2.gz XNXJLVXCATXCJP-ZDROYHPOSA-N 1 0 778.970 1.306 50 0 KDAARO CCc1ccccc1C[N@@H+]1C[C@@H]2CC(=O)NCCN(C)C(=O)c3cccn(c3=O)Cc3cn(nn3)[C@@H]2C1 ZINC000952857628 1066367498 /nfs/dbraw/zinc/36/74/98/1066367498.db2.gz SKLVIBUYVRUBJG-XUZZJYLKSA-N 1 0 503.607 1.316 50 0 KDAARO COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H]1CCCC[NH2+]1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952857714 1066367765 /nfs/dbraw/zinc/36/77/65/1066367765.db2.gz MGJOTGGQUSXKMD-SVBPBHIXSA-N 1 0 603.724 1.740 50 0 KDAARO COc1ccc2cc1O[C@@H]1C[NH2+][C@@H](C1)C(=O)NCCCCN(C(=O)c1oc(C)nc1C)CCCNC2=O ZINC000952857717 1066367821 /nfs/dbraw/zinc/36/78/21/1066367821.db2.gz RVWVOXAYOFKMDX-PMACEKPBSA-N 1 0 513.595 1.582 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1cc(C(C)(C)C)n[nH]1)CC2 ZINC000952857795 1066368201 /nfs/dbraw/zinc/36/82/01/1066368201.db2.gz OZASFSGWRUINCA-OVTZPUTCSA-N 1 0 681.879 1.894 50 0 KDAARO COc1cc2c(cc1C[N@@H+]1C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C1)CCC2 ZINC000952857811 1066368391 /nfs/dbraw/zinc/36/83/91/1066368391.db2.gz VBSUMBRTJJIQSP-SQJMNOBHSA-N 1 0 545.644 1.250 50 0 KDAARO CCC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2OCCCn2cc(nn2)CC1 ZINC000952857827 1066368314 /nfs/dbraw/zinc/36/83/14/1066368314.db2.gz PTPALTRETPKANK-UIOOFZCWSA-N 1 0 591.713 1.725 50 0 KDAARO COc1ccc2cc1O[C@@H]1C[NH2+][C@@H](C1)C(=O)NCCCCN(C(=O)CCc1ccccn1)CCCNC2=O ZINC000952858051 1066368807 /nfs/dbraw/zinc/36/88/07/1066368807.db2.gz UEOUGTLTIIOPCI-GOTSBHOMSA-N 1 0 523.634 1.691 50 0 KDAARO C[NH+](C)CCCC[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000952858111 1066368845 /nfs/dbraw/zinc/36/88/45/1066368845.db2.gz UXTYCFCOZVKZPW-IZZNHLLZSA-N 1 0 547.660 1.545 50 0 KDAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2ccc(-c3cc[nH]n3)o2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952858142 1066368757 /nfs/dbraw/zinc/36/87/57/1066368757.db2.gz VMJDVYKMNSVTSB-JZOXGFSOSA-N 1 0 679.819 1.906 50 0 KDAARO CN1CCCOc2cccc(c2)[C@@H]2N(C(=O)C[NH+]3CCC(C(N)=O)CC3)CC[C@@]23c2ccccc2N(CC1=O)C3=O ZINC000952858561 1066369818 /nfs/dbraw/zinc/36/98/18/1066369818.db2.gz CTGOBRAIEJYMLF-QCENPCRXSA-N 1 0 559.667 1.683 50 0 KDAARO COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CC[N@H+](CCO)C[C@@H]1NC(=O)CN(CCCO)C2=O ZINC000952858565 1066369744 /nfs/dbraw/zinc/36/97/44/1066369744.db2.gz CYKZBZIMWFXGJT-GOTSBHOMSA-N 1 0 513.591 1.394 50 0 KDAARO CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)C2CC[NH+](C)CC2)CCNC1=O ZINC000952858710 1066369602 /nfs/dbraw/zinc/36/96/02/1066369602.db2.gz GJERPGHJZHDILE-XMMPIXPASA-N 1 0 557.671 1.483 50 0 KDAARO COc1cccc2c1OCc1cn(nn1)[C@@H]1C[N@H+](Cc3cnn4c3nc(C)cc4C)C[C@@H]1CC(=O)NCCN(C)C2=O ZINC000952858967 1066370115 /nfs/dbraw/zinc/37/01/15/1066370115.db2.gz KNZQPXYSMUUVTL-GBXCKJPGSA-N 1 0 573.658 1.790 50 0 KDAARO C[NH2+]CC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1 ZINC000952859396 1066370643 /nfs/dbraw/zinc/37/06/43/1066370643.db2.gz VSDYHZOYRNKSIK-UIOOFZCWSA-N 1 0 538.645 1.458 50 0 KDAARO CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CC[NH+](C3CCCCC3)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O ZINC000952861503 1066371350 /nfs/dbraw/zinc/37/13/50/1066371350.db2.gz BYJGVSKTSFBDIT-PUHZADGKSA-N 1 0 638.810 1.220 50 0 KDAARO CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CC[N@H+](Cc2ccncc2)CCNC1=O ZINC000952861571 1066371655 /nfs/dbraw/zinc/37/16/55/1066371655.db2.gz AZLPNTUEJSCIFJ-XRHWURSXSA-N 1 0 655.200 1.980 50 0 KDAARO [NH3+][C@H](C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O)C1CCCCC1 ZINC000952861647 1066371620 /nfs/dbraw/zinc/37/16/20/1066371620.db2.gz GLYCPOAIHYJCTC-DQEYMECFSA-N 1 0 535.693 1.584 50 0 KDAARO COc1cc(C)c(C[N@@H+]2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)cc1C ZINC000952861746 1066372173 /nfs/dbraw/zinc/37/21/73/1066372173.db2.gz GOFILPKJIOHBKX-XUZZJYLKSA-N 1 0 533.633 1.379 50 0 KDAARO NC(=O)COc1cccc(C[NH+]2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1 ZINC000952861777 1066372101 /nfs/dbraw/zinc/37/21/01/1066372101.db2.gz GXWLWDVMSQZSCF-SANMLTNESA-N 1 0 559.671 1.215 50 0 KDAARO O=C(C[NH+]1CCC(c2ccccc2)CC1)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 ZINC000952862064 1066373009 /nfs/dbraw/zinc/37/30/09/1066373009.db2.gz JCVHDYPPADDUBG-ZCYQVOJMSA-N 1 0 531.617 1.471 50 0 KDAARO C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCN(c3cc[nH+]cc3)CC2)NC1=O ZINC000952862201 1066373725 /nfs/dbraw/zinc/37/37/25/1066373725.db2.gz MUQXQLBBAVVTIB-SPJMRJSYSA-N 1 0 681.794 1.073 50 0 KDAARO CCCC(=O)N1CCC([NH+]2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)CC1 ZINC000952862249 1066373806 /nfs/dbraw/zinc/37/38/06/1066373806.db2.gz NLAWWVBQFRWMCZ-SANMLTNESA-N 1 0 549.720 1.941 50 0 KDAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2ccccn2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862256 1066373559 /nfs/dbraw/zinc/37/35/59/1066373559.db2.gz HSMNNFZHFZGZSI-HAFIXEQPSA-N 1 0 624.783 1.318 50 0 KDAARO CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CC[NH2+]CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952862316 1066374021 /nfs/dbraw/zinc/37/40/21/1066374021.db2.gz IGPXKKULGLKLAH-XTEPFMGCSA-N 1 0 561.687 1.030 50 0 KDAARO COc1ccccc1-c1ncc(C[N@@H+]2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)s1 ZINC000952862441 1066374549 /nfs/dbraw/zinc/37/45/49/1066374549.db2.gz NJKYAUPKVIUKFL-YADARESESA-N 1 0 588.694 1.885 50 0 KDAARO CN1CCNC(=O)C[C@H]2C[N@H+](Cc3cccc(OC(F)(F)F)c3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952862522 1066374488 /nfs/dbraw/zinc/37/44/88/1066374488.db2.gz OWRGKUCVBYRKMW-PGRDOPGGSA-N 1 0 559.549 1.652 50 0 KDAARO CC(C)C[C@@H]1NC(=O)CN(C(=O)CC2CC[NH+](C(C)C)CC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952862563 1066375291 /nfs/dbraw/zinc/37/52/91/1066375291.db2.gz BGPYHYJGUOPSCU-WIRXVTQYSA-N 1 0 612.816 1.561 50 0 KDAARO Cc1ccc(C[N@H+]2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)cc1C ZINC000952862603 1066375340 /nfs/dbraw/zinc/37/53/40/1066375340.db2.gz CDRFFPMZWGJYFD-XUZZJYLKSA-N 1 0 503.607 1.370 50 0 KDAARO CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)[C@@H]([NH3+])C(C)C)CCNC1=O ZINC000952862639 1066374981 /nfs/dbraw/zinc/37/49/81/1066374981.db2.gz PXWHOEJYQPQNOF-GGAORHGYSA-N 1 0 531.633 1.125 50 0 KDAARO C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC([NH+]3CCCCC3)CC2)NC1=O ZINC000952862712 1066375761 /nfs/dbraw/zinc/37/57/61/1066375761.db2.gz QKUFSOGLNHTRLW-MXXPZBAXSA-N 1 0 686.854 1.806 50 0 KDAARO COCCN1CC(=O)N[C@@H](C(=O)N2CCC[N@@H+](C(C)C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952862786 1066375998 /nfs/dbraw/zinc/37/59/98/1066375998.db2.gz DUOFPBIYJATVCW-IZZNHLLZSA-N 1 0 573.735 1.055 50 0 KDAARO COCCN1CC(=O)N[C@H](C(=O)N2CCC[N@@H+](C(C)C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952862793 1066376175 /nfs/dbraw/zinc/37/61/75/1066376175.db2.gz DUOFPBIYJATVCW-UIOOFZCWSA-N 1 0 573.735 1.055 50 0 KDAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](CC1CC1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952862802 1066376218 /nfs/dbraw/zinc/37/62/18/1066376218.db2.gz DXDDHOUMKMWYHR-DPOVLBOKSA-N 1 0 627.787 1.888 50 0 KDAARO COc1cc2ccc1OCCn1cc(nn1)CC[N@H+](Cc1cc3c(cc1C)OCO3)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952862934 1066376865 /nfs/dbraw/zinc/37/68/65/1066376865.db2.gz NTVZQAGESXZDRU-BXMJOFTNSA-N 1 0 727.819 1.784 50 0 KDAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2ccc(Sc3nncn3C)o2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862985 1066376742 /nfs/dbraw/zinc/37/67/42/1066376742.db2.gz PSOFUPNLZHVESZ-OJDZNQKVSA-N 1 0 726.901 1.796 50 0 KDAARO COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)C3CC[NH+](C4CCOCC4)CC3)C[C@@H]1NC2=O ZINC000952862996 1066376812 /nfs/dbraw/zinc/37/68/12/1066376812.db2.gz OUVQCGQUTIJYEL-OZXSUGGESA-N 1 0 554.648 1.096 50 0 KDAARO Cc1ccc2cc1OCCCn1cc(nn1)CC[N@H+](Cc1ccc(F)cc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O ZINC000952863047 1066376913 /nfs/dbraw/zinc/37/69/13/1066376913.db2.gz RHZOMGQUPYKWLV-IBVKSMDESA-N 1 0 538.624 1.848 50 0 KDAARO CC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CC1 ZINC000952863074 1066377364 /nfs/dbraw/zinc/37/73/64/1066377364.db2.gz RYUHTSQZYAFCBZ-GSBZAIBZSA-N 1 0 646.793 1.006 50 0 KDAARO Cc1ccc2cc1OCCCn1cc(nn1)CC[N@H+](CCC(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O ZINC000952863143 1066377128 /nfs/dbraw/zinc/37/71/28/1066377128.db2.gz GFVSNBFTULPBQJ-YKSBVNFPSA-N 1 0 500.644 1.555 50 0 KDAARO CCOc1cc(C[N@@H+]2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)ccc1OC(C)C ZINC000952863317 1066378323 /nfs/dbraw/zinc/37/83/23/1066378323.db2.gz 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COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)C1CC[NH2+]CC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952864197 1066383359 /nfs/dbraw/zinc/38/33/59/1066383359.db2.gz MONYOTGXUJTLFI-MHZLTWQESA-N 1 0 603.724 1.597 50 0 KDAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(OC)c(c2)OCc2cn(nn2)CCC1 ZINC000952864236 1066383277 /nfs/dbraw/zinc/38/32/77/1066383277.db2.gz NEDBOOZIYJLTGY-CDFOMZAYSA-N 1 0 686.855 1.378 50 0 KDAARO CCCNc1ncc(C[NH+]2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)cn1 ZINC000952864282 1066383946 /nfs/dbraw/zinc/38/39/46/1066383946.db2.gz NAGPHIQOWMRADC-VWLOTQADSA-N 1 0 545.692 1.962 50 0 KDAARO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000952864289 1066383685 /nfs/dbraw/zinc/38/36/85/1066383685.db2.gz NKWDUOYAYWWATN-YDZBWFOPSA-N 1 0 671.799 1.383 50 0 KDAARO COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H]1CCC[NH2+]C1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952864295 1066383841 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C[NH+](C)CCCOc1cccc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c1 ZINC000952864481 1066384453 /nfs/dbraw/zinc/38/44/53/1066384453.db2.gz IFUDWCWVKTXFJZ-ZCYQVOJMSA-N 1 0 521.622 1.596 50 0 KDAARO CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)[C@H]2CCC[NH2+]2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864493 1066384176 /nfs/dbraw/zinc/38/41/76/1066384176.db2.gz WSJJWGRTZGFKFK-PYPSMOBWSA-N 1 0 658.804 1.021 50 0 KDAARO C[NH2+]CC(=O)N1CC[C@@H]2NC(=O)NCCNC(=O)c3cc(OCCOC)cc(c3)Oc3cccc(c3)CO[C@H]2C1 ZINC000952864516 1066384502 /nfs/dbraw/zinc/38/45/02/1066384502.db2.gz IKMKTPYFZVJFBS-DQEYMECFSA-N 1 0 555.632 1.252 50 0 KDAARO COc1ccc2cc(C[N@@H+]3C[C@@H]4CC(=O)NCCN(C)C(=O)c5cccn(c5=O)Cc5cn(nn5)[C@@H]4C3)ccc2c1 ZINC000952864721 1066385328 /nfs/dbraw/zinc/38/53/28/1066385328.db2.gz OQFFRHMYECRURZ-WNCULLNHSA-N 1 0 555.639 1.915 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ccc3c(c1)CCO3)CC2 ZINC000952864857 1066385691 /nfs/dbraw/zinc/38/56/91/1066385691.db2.gz RFQIEHNKSOJVQZ-YGVXONAESA-N 1 0 677.843 1.808 50 0 KDAARO CC(C)[C@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC[N@@H+](C3Cc4ccccc4C3)CC2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O ZINC000952864894 1066386346 /nfs/dbraw/zinc/38/63/46/1066386346.db2.gz NNWZQJDJBWXXTB-CWXAXIJQSA-N 1 0 686.854 1.445 50 0 KDAARO CSCC[C@H]([NH3+])C(=O)N1CCC2(Cc3cn(nn3)CCCOc3ccc(cc3)CCNC2=O)CC1 ZINC000952864918 1066386222 /nfs/dbraw/zinc/38/62/22/1066386222.db2.gz RBAPBXMDNDMSFB-QFIPXVFZSA-N 1 0 500.669 1.651 50 0 KDAARO CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CSCC[NH+]2CCCC2)CCNC1=O ZINC000952864941 1066386258 /nfs/dbraw/zinc/38/62/58/1066386258.db2.gz SREYNZZRUIEDQS-RUZDIDTESA-N 1 0 603.765 1.971 50 0 KDAARO CC[N@@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865058 1066386551 /nfs/dbraw/zinc/38/65/51/1066386551.db2.gz OGGBNUVCEAWLDG-ZEQRLZLVSA-N 1 0 521.666 1.161 50 0 KDAARO O=C([C@@H]1CCC[N@@H+]2CCCC[C@H]12)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865231 1066387642 /nfs/dbraw/zinc/38/76/42/1066387642.db2.gz QAOBIHQUNCCSTN-KWXIBIRDSA-N 1 0 561.731 1.941 50 0 KDAARO COCCN1CC(=O)N[C@H](C(=O)N2CCC[N@@H+](C3CCCCC3)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952865298 1066387684 /nfs/dbraw/zinc/38/76/84/1066387684.db2.gz QSLJRDUHZXMBRN-VMPREFPWSA-N 1 0 613.800 1.979 50 0 KDAARO COCCN1CC(=O)N[C@H]2C[N@@H+](C3CCOCC3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O ZINC000952865385 1066388318 /nfs/dbraw/zinc/38/83/18/1066388318.db2.gz POSVCQLUZJXRLU-DQEYMECFSA-N 1 0 510.591 1.841 50 0 KDAARO CC[N@@H+]1CCN(C(=O)[C@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1(C)C ZINC000952865463 1066388049 /nfs/dbraw/zinc/38/80/49/1066388049.db2.gz YSBWRBXOONCCGR-LOSJGSFVSA-N 1 0 573.735 1.055 50 0 KDAARO COc1cc2ccc1OCCn1cc(nn1)CC[N@H+](Cc1cc3c(cc1C)OCCO3)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952865562 1066388796 /nfs/dbraw/zinc/38/87/96/1066388796.db2.gz RKBUPIYBUZKMIR-BTUWKKTJSA-N 1 0 741.846 1.827 50 0 KDAARO COCCN1CC(=O)N[C@H](C(=O)N2CC[NH+](C3CCCCC3)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952865620 1066389241 /nfs/dbraw/zinc/38/92/41/1066389241.db2.gz TUTXPVVUOICWKF-NSOVKSMOSA-N 1 0 599.773 1.589 50 0 KDAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2ccncc2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952865719 1066389468 /nfs/dbraw/zinc/38/94/68/1066389468.db2.gz QVTLPDMNFLDGHY-HAFIXEQPSA-N 1 0 624.783 1.318 50 0 KDAARO O=C1CCCn2cc(nn2)CNC(=O)[C@H]2C[N@H+](CCCC3CCCC3)CCN2C(=O)[C@H](Cc2ccccc2)N1 ZINC000952865726 1066389580 /nfs/dbraw/zinc/38/95/80/1066389580.db2.gz RBKDSSXQCQZKEI-IZZNHLLZSA-N 1 0 535.693 1.899 50 0 KDAARO Cc1ccc2cc1OCCn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH+](C)C)NC2=O ZINC000952865736 1066389710 /nfs/dbraw/zinc/38/97/10/1066389710.db2.gz RGZUSUYNNXURGT-UIOOFZCWSA-N 1 0 561.687 1.853 50 0 KDAARO COc1cccc2c1OCc1cn(nn1)[C@@H]1C[N@H+](Cc3ccccn3)C[C@@H]1CC(=O)NCCN(C)C2=O ZINC000952865912 1066390045 /nfs/dbraw/zinc/39/00/45/1066390045.db2.gz XNKJJDBZXJHSLQ-PGRDOPGGSA-N 1 0 505.579 1.526 50 0 KDAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1c(C)cnn1C)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952865957 1066390820 /nfs/dbraw/zinc/39/08/20/1066390820.db2.gz ZVFDGVTZZKKHAO-LYFPGCHRSA-N 1 0 681.839 1.720 50 0 KDAARO CC[N@@H+]1CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1(C)C ZINC000952865964 1066390601 /nfs/dbraw/zinc/39/06/01/1066390601.db2.gz YSBWRBXOONCCGR-DQEYMECFSA-N 1 0 573.735 1.055 50 0 KDAARO COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)C3(O)CC[NH+](C)CC3)C[C@@H]1OCc1cccc(c1)O2 ZINC000952866065 1066391145 /nfs/dbraw/zinc/39/11/45/1066391145.db2.gz YOJYPOXAKWMVEO-NSOVKSMOSA-N 1 0 625.723 1.490 50 0 KDAARO COCC[N@@H+]1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1 ZINC000952866518 1066391347 /nfs/dbraw/zinc/39/13/47/1066391347.db2.gz AMPWCAIIWURBRL-FQEVSTJZSA-N 1 0 506.644 1.218 50 0 KDAARO COc1ccc2cc1O[C@@H]1C[NH2+][C@@H](C1)C(=O)NCCCCN(C(=O)c1cc(C)nc(C)c1)CCCNC2=O ZINC000952866564 1066391250 /nfs/dbraw/zinc/39/12/50/1066391250.db2.gz CKBBKPQOAZONHR-GOTSBHOMSA-N 1 0 523.634 1.989 50 0 KDAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2ccc3c(c2)CCO3)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952866577 1066391267 /nfs/dbraw/zinc/39/12/67/1066391267.db2.gz CYAYRLVJMLJEBR-DFLRLQOUSA-N 1 0 665.832 1.858 50 0 KDAARO CN1CCNC(=O)C[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952866808 1066391170 /nfs/dbraw/zinc/39/11/70/1066391170.db2.gz DXPOCLUDZYWVDR-LAUBAEHRSA-N 1 0 527.988 1.546 50 0 KDAARO Cc1ccc2c(c1)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCO2 ZINC000952866869 1066391472 /nfs/dbraw/zinc/39/14/72/1066391472.db2.gz GULFVTSOXANBST-UIOOFZCWSA-N 1 0 561.687 1.853 50 0 KDAARO O=C1N[C@H]2C[N@@H+](C3CCN(C(=O)c4cccnc4)CC3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2 ZINC000952867758 1066392009 /nfs/dbraw/zinc/39/20/09/1066392009.db2.gz RICLKAIZFGQBNX-UIOOFZCWSA-N 1 0 531.617 1.760 50 0 KDAARO COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H]1CCC[NH2+]1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952868389 1066379306 /nfs/dbraw/zinc/37/93/06/1066379306.db2.gz MQJWINQFWVQVDU-UIOOFZCWSA-N 1 0 589.697 1.350 50 0 KDAARO Cc1c[nH+]ccc1N1CCCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)CC1 ZINC000952869150 1066380163 /nfs/dbraw/zinc/38/01/63/1066380163.db2.gz DLOFUIPPPSMBNG-JYRJIVNRSA-N 1 0 661.804 1.185 50 0 KDAARO COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CN3CCC[N@H+](C)CC3)C[C@@H]1OCc1cccc(c1)O2 ZINC000952869342 1066380228 /nfs/dbraw/zinc/38/02/28/1066380228.db2.gz HMNDTPFSHHGDLH-KYJUHHDHSA-N 1 0 638.766 1.670 50 0 KDAARO CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)CC2CC[NH+](C(C)C)CC2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000952869580 1066380737 /nfs/dbraw/zinc/38/07/37/1066380737.db2.gz VVCHHVAPRTYHNL-UMNYJUJISA-N 1 0 606.772 1.429 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1cccnc1)CC2 ZINC000952869615 1066380663 /nfs/dbraw/zinc/38/06/63/1066380663.db2.gz WSLDRUAYRCBWFD-JPBZRQQJSA-N 1 0 636.794 1.268 50 0 KDAARO CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)[C@H]([NH3+])C(C)C)CCNC1=O ZINC000952869822 1066380626 /nfs/dbraw/zinc/38/06/26/1066380626.db2.gz PXWHOEJYQPQNOF-FYYLOGMGSA-N 1 0 531.633 1.125 50 0 KDAARO COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H]([NH3+])CCSC)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952869956 1066380580 /nfs/dbraw/zinc/38/05/80/1066380580.db2.gz RACSEAJOMWVYJY-UIOOFZCWSA-N 1 0 623.780 1.678 50 0 KDAARO CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)[C@@H]2CCC[NH2+]2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952870189 1066381376 /nfs/dbraw/zinc/38/13/76/1066381376.db2.gz WSJJWGRTZGFKFK-LHHUKBANSA-N 1 0 658.804 1.021 50 0 KDAARO Cc1ncc(C[N@@H+]2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)[nH]1 ZINC000952969219 1066391787 /nfs/dbraw/zinc/39/17/87/1066391787.db2.gz ILAVXVKFPXFXFE-KRWDZBQOSA-N 1 0 500.600 1.182 50 0 KDAARO CCN1CC(=O)N[C@H]2CN(C(=O)C[NH+]3CCC(C(N)=O)CC3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O ZINC000952971111 1066392338 /nfs/dbraw/zinc/39/23/38/1066392338.db2.gz MYOSJUMFKDTXQA-NSOVKSMOSA-N 1 0 591.709 1.683 50 0 KDAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@@H]1CCCC[NH2+]1)CCCNC(=O)CC2 ZINC000952971905 1066392447 /nfs/dbraw/zinc/39/24/47/1066392447.db2.gz GTRYTAQXNMAMIN-GMAHTHKFSA-N 1 0 559.708 1.241 50 0 KDAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@H]1CCCC[NH2+]1)CCCNC(=O)CC2 ZINC000952971910 1066392654 /nfs/dbraw/zinc/39/26/54/1066392654.db2.gz GTRYTAQXNMAMIN-JTHBVZDNSA-N 1 0 559.708 1.241 50 0 KDAARO CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)[NH+]=C(N1CCCC1)N2 ZINC000952973741 1066392265 /nfs/dbraw/zinc/39/22/65/1066392265.db2.gz VLAILTDPVUVGRF-AVCGJXAMSA-N 1 0 507.639 1.101 50 0 KDAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@H]([NH3+])C(C)C)CCCNC(=O)CC2 ZINC000952977025 1066392893 /nfs/dbraw/zinc/39/28/93/1066392893.db2.gz RPTOKELVLJMWMF-RXFWQSSRSA-N 1 0 547.697 1.082 50 0 KDAARO CCC[N@@H+]1CCCN(C(=O)[C@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1 ZINC000952979127 1066392984 /nfs/dbraw/zinc/39/29/84/1066392984.db2.gz WYJSIWCPQNAOKS-IZZNHLLZSA-N 1 0 573.735 1.057 50 0 KDAARO Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC[NH3+])C(C)(C)C)cc1 ZINC001501018258 1066421645 /nfs/dbraw/zinc/42/16/45/1066421645.db2.gz PSFPAHIYWIEFHI-ZRCGQRJVSA-N 1 0 531.679 1.203 50 0 KDAARO