smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000408702524 1071447226 /nfs/dbraw/zinc/44/72/26/1071447226.db2.gz HKSFGJUOQOQSNP-LEAFIULHSA-N 1 0 540.617 5.165 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)NC4CCCCC4)cc3s2)c1C#N ZINC000408748685 1071689365 /nfs/dbraw/zinc/68/93/65/1071689365.db2.gz GKOKTEDUGNULOH-UHFFFAOYSA-N 1 0 570.744 6.057 40 30 KKEBRO CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3cc[nH+]cc3)c2C)cc1C(C)C ZINC000409299709 1072099122 /nfs/dbraw/zinc/09/91/22/1072099122.db2.gz RVSLSZWPXLZXCA-UHFFFAOYSA-N 1 0 519.649 6.579 40 30 KKEBRO Cc1ccc(CCn2c3ccccc3c3c2CC[N+](C)(CC(=O)c2ccc(Br)cc2)C3)cn1 ZINC000001888618 551726045 /nfs/dbraw/zinc/72/60/45/551726045.db2.gz KHCHFGOIHAGRSC-UHFFFAOYSA-N 1 0 503.464 5.736 40 30 KKEBRO c1ccc(NC2CCC(C(=C3C=CC(=[NH+]c4ccccc4)C=C3)C3CCC(Nc4ccccc4)CC3)CC2)cc1 ZINC000005104161 552493745 /nfs/dbraw/zinc/49/37/45/552493745.db2.gz XGBOZYARZKZSHV-UHFFFAOYSA-N 1 0 527.756 9.524 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008695262 553121160 /nfs/dbraw/zinc/12/11/60/553121160.db2.gz XSOOWIFWRSQLSU-RUZDIDTESA-N 1 0 551.942 7.517 40 30 KKEBRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000016227754 553557506 /nfs/dbraw/zinc/55/75/06/553557506.db2.gz QVGBTFSFWBDYCG-SVDCUEFWSA-N 1 0 522.463 5.333 40 30 KKEBRO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000016248944 553557702 /nfs/dbraw/zinc/55/77/02/553557702.db2.gz AUAAOODRGZRAIL-ACXKHFGCSA-N 1 0 511.038 5.544 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 ZINC000035164559 554037990 /nfs/dbraw/zinc/03/79/90/554037990.db2.gz MHDBAIFXOBVQOR-VWLOTQADSA-N 1 0 501.042 6.350 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000035164557 554038115 /nfs/dbraw/zinc/03/81/15/554038115.db2.gz MHDBAIFXOBVQOR-RUZDIDTESA-N 1 0 501.042 6.350 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C)cc1 ZINC000035164632 554038336 /nfs/dbraw/zinc/03/83/36/554038336.db2.gz OCZFEMIGSBOUTJ-SANMLTNESA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000035164716 554038477 /nfs/dbraw/zinc/03/84/77/554038477.db2.gz KYBFFXZEORIKSX-MHZLTWQESA-N 1 0 526.649 5.714 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(OC)cc1 ZINC000035164760 554038503 /nfs/dbraw/zinc/03/85/03/554038503.db2.gz PPQDBRBCADNZHN-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000035164720 554038510 /nfs/dbraw/zinc/03/85/10/554038510.db2.gz LOXRXJGCWYNIRO-NDEPHWFRSA-N 1 0 508.678 6.820 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1Cl ZINC000035164770 554038546 /nfs/dbraw/zinc/03/85/46/554038546.db2.gz UFTGOWDABKLVKZ-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000035164733 554038534 /nfs/dbraw/zinc/03/85/34/554038534.db2.gz LPPCDACTSVWIBD-AREMUKBSSA-N 1 0 512.622 5.411 40 30 KKEBRO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048110 554159467 /nfs/dbraw/zinc/15/94/67/554159467.db2.gz SOCXMZYSKGWWTG-QGZVFWFLSA-N 1 0 572.228 5.039 40 30 KKEBRO CC[NH+]1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1 ZINC000042921365 554297061 /nfs/dbraw/zinc/29/70/61/554297061.db2.gz PHNZIIMWDVXPGG-UHFFFAOYSA-N 1 0 539.446 6.156 40 30 in-vivo KKEBRO CCOC(=N[C@H](N(C)c1nc(-c2ccccc2)[n+](-c2ccccc2)s1)C(Cl)(Cl)Cl)OCC ZINC000057291982 554353671 /nfs/dbraw/zinc/35/36/71/554353671.db2.gz GYYWXUPCYFFLQC-LJQANCHMSA-N 1 0 514.886 5.648 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000059091110 554374835 /nfs/dbraw/zinc/37/48/35/554374835.db2.gz NPTFPKUTFQTJCH-MHZLTWQESA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000059091064 554374898 /nfs/dbraw/zinc/37/48/98/554374898.db2.gz GLSUKGSGEWSYBQ-VWLOTQADSA-N 1 0 572.500 6.228 40 30 KKEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000102562074 554968261 /nfs/dbraw/zinc/96/82/61/554968261.db2.gz QCIQSMLHWZAKBO-UHFFFAOYSA-N 1 0 503.308 7.794 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103001018 555200939 /nfs/dbraw/zinc/20/09/39/555200939.db2.gz AGIALSQRFZTBOP-DLLFKZJKSA-N 1 0 551.768 6.592 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103001245 555201265 /nfs/dbraw/zinc/20/12/65/555201265.db2.gz NCPCVVREADBAPY-COFBUHHNSA-N 1 0 565.795 6.983 40 30 KKEBRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCC[N@@H+]1C ZINC000068250550 562716298 /nfs/dbraw/zinc/71/62/98/562716298.db2.gz SADXACCFNXBCFY-IYNHSRRRSA-N 1 0 583.092 6.465 40 30 in-vitro KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918731 571444986 /nfs/dbraw/zinc/44/49/86/571444986.db2.gz ACCZPKBWXZLDOB-YMWKVMMFSA-N 1 0 613.887 6.491 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921230 571446272 /nfs/dbraw/zinc/44/62/72/571446272.db2.gz ACCZPKBWXZLDOB-CPKNQSENSA-N 1 0 613.887 6.491 40 30 KKEBRO C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](/N=C/c7ccccc7O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 ZINC000118936350 571447943 /nfs/dbraw/zinc/44/79/43/571447943.db2.gz OGVVMTHUBVIIOA-LIMWBFFQSA-N 1 0 534.785 6.170 40 30 KKEBRO O[C@@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150345246 571459848 /nfs/dbraw/zinc/45/98/48/571459848.db2.gz XNKAFQHJWDSXQT-SNVBAGLBSA-N 1 0 683.296 7.807 40 30 KKEBRO CN(C)c1ccc2c(c1)[nH+]c1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000150362518 571463973 /nfs/dbraw/zinc/46/39/73/571463973.db2.gz OWUSRYPHBSRSED-GXEKLJSESA-N 1 0 697.898 5.734 40 30 KKEBRO CC(=O)N1CCc2ccc(N(C(=O)/C=C\c3cccc(C#N)c3)C3CC[NH+](CCC4CCCC4)CC3)cc21 ZINC000166679573 571552660 /nfs/dbraw/zinc/55/26/60/571552660.db2.gz DSEJCLDJIFTPPH-XFXZXTDPSA-N 1 0 510.682 5.558 40 30 KKEBRO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)OCCC[NH+](C)C)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000254522259 572302910 /nfs/dbraw/zinc/30/29/10/572302910.db2.gz RNPBHZVWPYLUBY-LBTWXJAZSA-N 1 0 597.881 7.394 40 30 KKEBRO O=C(N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1C(=O)c1ccccc1 ZINC000059213101 1069680184 /nfs/dbraw/zinc/68/01/84/1069680184.db2.gz XMBKDCAFLIHARF-UHFFFAOYSA-O 1 0 531.635 7.974 40 30 KKEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547204070 1073189486 /nfs/dbraw/zinc/18/94/86/1073189486.db2.gz BBFXZGQZWNDYLN-VTIRTNGLSA-N 1 0 763.196 5.036 40 30 KKEBRO CNc1ncnc2c1ncn2C1C[C@H](OP(CCC#N)[NH+](C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1 ZINC001560410005 1073195843 /nfs/dbraw/zinc/19/58/43/1073195843.db2.gz HTAYLSVFUVHKKV-MWLMUABQSA-N 1 0 750.861 7.750 40 30 KKEBRO CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)sc2c1CCC2 ZINC000027299655 1073205051 /nfs/dbraw/zinc/20/50/51/1073205051.db2.gz RMEXZHJSCOPUQV-UHFFFAOYSA-O 1 0 505.447 5.061 40 30 KKEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000070687392 553606732 /nfs/dbraw/zinc/60/67/32/553606732.db2.gz YFSJFJGUSDZTSP-JRTFXYFXSA-N 1 0 535.128 5.574 40 30 KKEBRO CN(C)c1ccc2c(c1)[nH+]c1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000082190468 553675832 /nfs/dbraw/zinc/67/58/32/553675832.db2.gz JYRZNFYQWHJSJA-XFETZTPGSA-N 1 0 695.882 5.942 40 30 KKEBRO C=C1[C@H]2C[C@@]3([C@H]4C[C@H]5[C@@]6([C@@H]3C[C@@H]2O)[C@@H]4[N@H+](CC)C[C@]5(C)CC[C@@H]6OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000085902204 553691126 /nfs/dbraw/zinc/69/11/26/553691126.db2.gz GULXPKQSOFISAH-DQRNVWALSA-N 1 0 567.726 5.521 40 30 KKEBRO C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000021487143 553710204 /nfs/dbraw/zinc/71/02/04/553710204.db2.gz MKEZJGOLZRLQFL-HPDCZSRQSA-N 1 0 518.705 5.843 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1sccc1C ZINC000027332940 553825589 /nfs/dbraw/zinc/82/55/89/553825589.db2.gz GSBNRKHVQRXXOB-DEOSSOPVSA-N 1 0 500.680 6.375 40 30 KKEBRO COc1ccc(/N=C2/S/C(=C/c3ccc(OC(F)F)cc3)C(=O)N2CC[NH+](C(C)C)C(C)C)cc1 ZINC000033756975 553972373 /nfs/dbraw/zinc/97/23/73/553972373.db2.gz IIUZKTGVMRYPSO-NCBQLKOQSA-N 1 0 503.615 6.019 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(CC)cc1 ZINC000035164602 554038009 /nfs/dbraw/zinc/03/80/09/554038009.db2.gz RUYMUUXCKLMXIZ-NDEPHWFRSA-N 1 0 506.687 6.128 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000035164576 554038031 /nfs/dbraw/zinc/03/80/31/554038031.db2.gz AIJGSVDVSGCROS-AREMUKBSSA-N 1 0 513.078 6.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000035164609 554038092 /nfs/dbraw/zinc/03/80/92/554038092.db2.gz XXWYWXYKJZHGDU-MUUNZHRXSA-N 1 0 538.685 5.583 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000035164656 554038312 /nfs/dbraw/zinc/03/83/12/554038312.db2.gz IJMBZVYZCREUPA-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000035164648 554038324 /nfs/dbraw/zinc/03/83/24/554038324.db2.gz JTVXSXHIFKRGIU-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)cc1 ZINC000035164699 554038328 /nfs/dbraw/zinc/03/83/28/554038328.db2.gz BTUMXPBHGQTNOR-VWLOTQADSA-N 1 0 509.603 5.171 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(OC)c1 ZINC000035164746 554038485 /nfs/dbraw/zinc/03/84/85/554038485.db2.gz OXTORVAWHDDKDR-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(C)cc1 ZINC000035164742 554038489 /nfs/dbraw/zinc/03/84/89/554038489.db2.gz GXBWVLLBOWVRAG-AREMUKBSSA-N 1 0 507.631 5.774 40 30 KKEBRO C=C/C=C/C(=C)C[NH2+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100238840 554259400 /nfs/dbraw/zinc/25/94/00/554259400.db2.gz XSXAQTYIBMRLER-ORAHPGNNSA-N 1 0 585.298 6.635 40 30 KKEBRO CCOC(=N[C@@H](N(C)c1nc(-c2ccccc2)[n+](-c2ccccc2)s1)C(Cl)(Cl)Cl)OCC ZINC000057291983 554353726 /nfs/dbraw/zinc/35/37/26/554353726.db2.gz GYYWXUPCYFFLQC-IBGZPJMESA-N 1 0 514.886 5.648 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000059090991 554374399 /nfs/dbraw/zinc/37/43/99/554374399.db2.gz CQFXNUVMODYGHD-HHHXNRCGSA-N 1 0 543.104 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000059091116 554374853 /nfs/dbraw/zinc/37/48/53/554374853.db2.gz VOYPZXIAZGCCDS-SANMLTNESA-N 1 0 551.640 5.252 40 30 KKEBRO O=C1CC[C@@]2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000034633835 562039406 /nfs/dbraw/zinc/03/94/06/562039406.db2.gz YHOXIEXEPIIKMD-MGBGTMOVSA-N 1 0 528.092 6.969 40 30 KKEBRO CC[C@H]1C[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O ZINC000103943002 571370503 /nfs/dbraw/zinc/37/05/03/571370503.db2.gz UROPHYXGAVFTRG-RDQRIBKLSA-N 1 0 553.720 5.279 40 30 KKEBRO CC[C@@H]1C[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O ZINC000103943000 571370507 /nfs/dbraw/zinc/37/05/07/571370507.db2.gz UROPHYXGAVFTRG-AGUWSZOQSA-N 1 0 553.720 5.279 40 30 KKEBRO CCCCCCCCCCCC[NH2+]C[C@H](O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000104321291 571379133 /nfs/dbraw/zinc/37/91/33/571379133.db2.gz HWDRYBZBTASIQF-NDEPHWFRSA-N 1 0 501.542 8.753 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365105 571379522 /nfs/dbraw/zinc/37/95/22/571379522.db2.gz CHPDVMLPVWJCRZ-BHVANESWSA-N 1 0 596.738 11.372 40 30 KKEBRO COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@](O)(C#C[C@H]4c5c(cc6c(c5OC)OCO6)CCN4C)[C@@]3(C)CC[C@@H]21 ZINC000105367010 571404518 /nfs/dbraw/zinc/40/45/18/571404518.db2.gz ZATVJUKEEGPYDP-ZYDPEMPTSA-N 1 0 529.677 5.252 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(OC)cc2OC)C(C(=O)c2ccc(C)cc2)=C(O)[C@@H]1O ZINC000112009976 571433637 /nfs/dbraw/zinc/43/36/37/571433637.db2.gz IVQMKIKIJKQYOT-MVSFAKPFSA-N 1 0 524.702 5.675 40 30 KKEBRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)C[N+]5(C)CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922894 571446816 /nfs/dbraw/zinc/44/68/16/571446816.db2.gz QFRCLXXCESRLNR-OHXIBAEXSA-O 1 0 529.874 7.069 40 30 KKEBRO CN(C)c1ccc2c(c1)[nH+]c1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000150362523 571463933 /nfs/dbraw/zinc/46/39/33/571463933.db2.gz OWUSRYPHBSRSED-PSJPIIKHSA-N 1 0 697.898 5.734 40 30 KKEBRO CN1c2ccccc2C(C)(C)C1=CC=CC=CC1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2C1(C)C ZINC000205997335 571572158 /nfs/dbraw/zinc/57/21/58/571572158.db2.gz OWMIURDWWPKMEF-UHFFFAOYSA-N 1 0 580.749 6.654 40 30 KKEBRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+][C@@H](C)c1ccccc1)C1=CCOC1=O ZINC000226313224 572136056 /nfs/dbraw/zinc/13/60/56/572136056.db2.gz JULIWOLIFLDVRD-KVNKESNBSA-N 1 0 537.697 5.463 40 30 KKEBRO CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000299888292 572141161 /nfs/dbraw/zinc/14/11/61/572141161.db2.gz DIPBYRMTSXMCIM-WQWAFVIESA-N 1 0 551.816 6.223 40 30 KKEBRO COc1ccc(NC(=O)CSc2nn(CC(=O)Nc3ccc(OC)cc3)c(COc3ccccc3)[n+]2-c2ccc(OC)cc2)cc1 ZINC000097971295 1069692054 /nfs/dbraw/zinc/69/20/54/1069692054.db2.gz QMQTWJYQDCNVLS-UHFFFAOYSA-O 1 0 640.742 5.134 40 30 KKEBRO CCCC[C@@H](CC)COC1=CC(=O)C(=C2NC(c3ccc(OC)cc3)=[NH+]C(=C3C=CC(OC[C@H](CC)CCCC)=CC3=O)N2)C=C1 ZINC000100736011 1069698125 /nfs/dbraw/zinc/69/81/25/1069698125.db2.gz LCULPNBYCKULDR-DVXLFEMQSA-N 1 0 627.826 7.569 40 30 in-vitro KKEBRO CC[N@@H+]1CCC[C@H]1CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000585139722 1070983691 /nfs/dbraw/zinc/98/36/91/1070983691.db2.gz XBTAQGWXKUEPFQ-UZXXVGQKSA-N 1 0 527.690 6.363 40 30 KKEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547138304 1073176196 /nfs/dbraw/zinc/17/61/96/1073176196.db2.gz GNOUIRPTNDVAJH-IXURGBRSSA-N 1 0 681.182 5.375 40 30 KKEBRO C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccnc2ccccc21 ZINC000004823673 552488065 /nfs/dbraw/zinc/48/80/65/552488065.db2.gz DKEURLDIQRYWAU-BRUHTKEMSA-N 1 0 513.457 5.340 40 30 KKEBRO COc1cc(-c2cc(-c3ccccc3)nc(SCC[NH+]3CCCCC3)c2C#N)ccc1OCc1ccccc1 ZINC000006136409 552541641 /nfs/dbraw/zinc/54/16/41/552541641.db2.gz WLXZOSHGRDYECD-UHFFFAOYSA-N 1 0 535.713 7.453 40 30 KKEBRO CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000008214551 552984419 /nfs/dbraw/zinc/98/44/19/552984419.db2.gz DIPBYRMTSXMCIM-DYQBFCJTSA-N 1 0 551.816 6.223 40 30 KKEBRO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000070692064 553609361 /nfs/dbraw/zinc/60/93/61/553609361.db2.gz HYHFNIUSIBDVRR-SPAWGCKRSA-N 1 0 619.891 6.496 40 30 KKEBRO CCCCCCCCCCCC[C@@](C#N)(CCC[N@H+](C)CCc1cccc(OC)c1)c1cccc(OC)c1 ZINC000072266909 553646946 /nfs/dbraw/zinc/64/69/46/553646946.db2.gz PHFDAOXXIZOUIX-UMSFTDKQSA-N 1 0 520.802 8.731 40 30 investigational KKEBRO C[C@H]1C[C@@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000085907122 553691718 /nfs/dbraw/zinc/69/17/18/553691718.db2.gz DUWJWUDMHJCAJI-ZLULRYBRSA-N 1 0 589.865 6.487 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1sccc1C ZINC000027332937 553825501 /nfs/dbraw/zinc/82/55/01/553825501.db2.gz GSBNRKHVQRXXOB-XMMPIXPASA-N 1 0 500.680 6.375 40 30 KKEBRO CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(OCCC#N)[NH+](C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1 ZINC000097974332 553968409 /nfs/dbraw/zinc/96/84/09/553968409.db2.gz PTWRBAYAPDVZGR-JNTXQERPSA-N 1 0 767.868 7.843 40 30 KKEBRO COc1ccc(C(OC[C@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974095 553968566 /nfs/dbraw/zinc/96/85/66/553968566.db2.gz VWNYGIQUZLZCRC-QMTPQUJBSA-N 1 0 809.695 7.274 40 30 KKEBRO C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000033704705 553969274 /nfs/dbraw/zinc/96/92/74/553969274.db2.gz MKEZJGOLZRLQFL-JUKXHFPSSA-N 1 0 518.705 5.843 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(CC)cc1 ZINC000035164781 554038551 /nfs/dbraw/zinc/03/85/51/554038551.db2.gz CSRCFLGWMCRJOY-HHHXNRCGSA-N 1 0 521.658 6.028 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000035164791 554038791 /nfs/dbraw/zinc/03/87/91/554038791.db2.gz LDVVDXQDXAIFJS-NDEPHWFRSA-N 1 0 535.685 6.589 40 30 KKEBRO C=CC[NH+](CC=C)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048109 554159521 /nfs/dbraw/zinc/15/95/21/554159521.db2.gz SOCXMZYSKGWWTG-KRWDZBQOSA-N 1 0 572.228 5.039 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000059091005 554374389 /nfs/dbraw/zinc/37/43/89/554374389.db2.gz QSMJSFCAEMXLSN-RUZDIDTESA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1Cl ZINC000059091059 554374485 /nfs/dbraw/zinc/37/44/85/554374485.db2.gz NOZKOBMRCAMIQE-RUZDIDTESA-N 1 0 561.948 6.973 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1OC ZINC000059091026 554374527 /nfs/dbraw/zinc/37/45/27/554374527.db2.gz HJNAUHHELBXOQE-HHHXNRCGSA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000059091067 554374824 /nfs/dbraw/zinc/37/48/24/554374824.db2.gz AJZCXYDRWGHQJF-RUZDIDTESA-N 1 0 545.493 6.459 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000059091107 554374870 /nfs/dbraw/zinc/37/48/70/554374870.db2.gz NPTFPKUTFQTJCH-HHHXNRCGSA-N 1 0 553.656 5.483 40 30 KKEBRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](C)(=O)OCC[N+](C)(C)C)NC(C)=O ZINC000100503872 554407257 /nfs/dbraw/zinc/40/72/57/554407257.db2.gz ZTKIXZZCGMSKDV-HDSZGDBESA-O 1 0 505.701 5.672 40 30 KKEBRO C#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCC[NH3+])C(=O)c1cccc(Cl)c1F ZINC000068203755 554538425 /nfs/dbraw/zinc/53/84/25/554538425.db2.gz UPJSUQWHUVLLNW-XMMPIXPASA-N 1 0 552.437 5.273 40 30 KKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(Oc2cc(=O)n(-c3ccccc3)nc2Cl)c(OC)c1 ZINC000103763448 555471805 /nfs/dbraw/zinc/47/18/05/555471805.db2.gz LTICEWPUBVBJDA-UHFFFAOYSA-N 1 0 534.882 6.509 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319365 571379024 /nfs/dbraw/zinc/37/90/24/571379024.db2.gz GLSYTRIJHPBNFG-DLLPINGYSA-N 1 0 526.603 9.420 40 30 KKEBRO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5CCC(=O)[C@@]5(C)CC[C@H]41)N(C)CC3)OCO2 ZINC000105368789 571404511 /nfs/dbraw/zinc/40/45/11/571404511.db2.gz ZRQMXWHSXXGXDP-DTDSIINTSA-N 1 0 527.661 5.461 40 30 KKEBRO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000118921282 571446315 /nfs/dbraw/zinc/44/63/15/571446315.db2.gz HYHFNIUSIBDVRR-CBQKLWIKSA-N 1 0 619.891 6.496 40 30 KKEBRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)C[N+]5(C)CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922895 571446880 /nfs/dbraw/zinc/44/68/80/571446880.db2.gz QFRCLXXCESRLNR-CASPUMTBSA-O 1 0 529.874 7.069 40 30 KKEBRO [NH3+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000150344761 571459495 /nfs/dbraw/zinc/45/94/95/571459495.db2.gz AQYLTQSEGXHIGM-VKHMYHEASA-N 1 0 643.178 6.611 40 30 KKEBRO O=C(Nc1ccc(NC(=Nc2ccccc2)c2ccccc2)cc1)c1ccc(C(=O)Nc2ccc(NC(=Nc3ccccc3)c3ccccc3)cc2)cc1 ZINC000150486945 571516448 /nfs/dbraw/zinc/51/64/48/571516448.db2.gz KXAZHUJEODPMPI-UHFFFAOYSA-N 1 0 704.834 10.572 40 30 KKEBRO CCN(CC)/C(=[NH+]\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/[NH+]=C(/c4ccccc4)N(CC)CC)cc3)cc2)cc1)c1ccccc1 ZINC000150486998 571516476 /nfs/dbraw/zinc/51/64/76/571516476.db2.gz FLWHXPBZDCWMMQ-XRXZHQAKSA-N 1 0 664.854 9.031 40 30 KKEBRO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)OCCC[NH+](C)C)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000254522269 572302954 /nfs/dbraw/zinc/30/29/54/572302954.db2.gz RNPBHZVWPYLUBY-UTYYZXJCSA-N 1 0 597.881 7.394 40 30 KKEBRO CCCCCCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1 ZINC000256599475 572305718 /nfs/dbraw/zinc/30/57/18/572305718.db2.gz RFLXFGRPXYHTKL-UHFFFAOYSA-N 1 0 566.871 12.212 40 30 KKEBRO CCCCCCCCC(CCCCCCCC)C[NH+]=c1cc2oc3cc(N(CC)CC)ccc3nc-2c2ccccc21 ZINC000256797415 572305796 /nfs/dbraw/zinc/30/57/96/572305796.db2.gz ICVAQSQRYBGWQH-UHFFFAOYSA-N 1 0 569.878 10.950 40 30 KKEBRO CCCOc1c2cccc1Cc1cc(/C=N\CC[NH+](C)C)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1O)C2 ZINC000409421920 1069814293 /nfs/dbraw/zinc/81/42/93/1069814293.db2.gz LDEPDVUQMAYNJW-RSEYIHLLSA-N 1 0 634.817 7.145 40 30 KKEBRO CCCOc1c2cccc1Cc1cc(/C=N/CC[NH+](C)C)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1O)C2 ZINC000409421921 1069814352 /nfs/dbraw/zinc/81/43/52/1069814352.db2.gz LDEPDVUQMAYNJW-UACWCTJZSA-N 1 0 634.817 7.145 40 30 KKEBRO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccnc2ccccc21 ZINC000004823675 1071310597 /nfs/dbraw/zinc/31/05/97/1071310597.db2.gz DKEURLDIQRYWAU-JSVJYBRWSA-N 1 0 513.457 5.340 40 30 KKEBRO CNc1c(I)cc(/C=[NH+]/N(c2ccccc2)c2ccccc2)cc1I ZINC000408742561 1071620668 /nfs/dbraw/zinc/62/06/68/1071620668.db2.gz RRMFCGKLXSRAPV-ZVHZXABRSA-N 1 0 553.185 6.110 40 30 KKEBRO C#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 ZINC001529008731 1072923537 /nfs/dbraw/zinc/92/35/37/1072923537.db2.gz PAXGXIDUJVQJRK-UHFFFAOYSA-O 1 0 594.823 8.547 40 30 KKEBRO Cc1c(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000012561987 553394761 /nfs/dbraw/zinc/39/47/61/553394761.db2.gz HZZKMCOYIBOTTH-YDXVBCDDSA-N 1 0 531.536 6.072 40 30 KKEBRO CCC(=O)C(CC[NH+]1CCC(N2c3ccccc3[C@@H](CCC#N)C2=O)CC1)(c1ccccc1)c1ccccc1 ZINC000017250192 553591793 /nfs/dbraw/zinc/59/17/93/553591793.db2.gz APTBROYJIPBUOM-SSEXGKCCSA-N 1 0 519.689 6.240 40 30 KKEBRO C[C@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000070698033 553613538 /nfs/dbraw/zinc/61/35/38/553613538.db2.gz DUWJWUDMHJCAJI-DQBJEAAGSA-N 1 0 589.865 6.487 40 30 KKEBRO CCCCCCC[C@H](C)c1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000072266896 553646567 /nfs/dbraw/zinc/64/65/67/553646567.db2.gz UDQAWRWPAGUCRX-RPBOFIJWSA-N 1 0 511.791 8.923 40 30 in-man KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000025181133 553805301 /nfs/dbraw/zinc/80/53/01/553805301.db2.gz WISMQVAZTCHMQU-LJAQVGFWSA-N 1 0 504.715 6.989 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164550 554038012 /nfs/dbraw/zinc/03/80/12/554038012.db2.gz OKAMJZXHCSRQAF-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164586 554038049 /nfs/dbraw/zinc/03/80/49/554038049.db2.gz KOTTYTJIFMOANB-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000035164615 554038079 /nfs/dbraw/zinc/03/80/79/554038079.db2.gz SHZMNENCTITXPH-NDEPHWFRSA-N 1 0 538.685 5.583 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1OC ZINC000035164646 554038295 /nfs/dbraw/zinc/03/82/95/554038295.db2.gz VPOYOZUQFUHSNA-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(C)cc1 ZINC000035164630 554038318 /nfs/dbraw/zinc/03/83/18/554038318.db2.gz OCZFEMIGSBOUTJ-AREMUKBSSA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000035164667 554038334 /nfs/dbraw/zinc/03/83/34/554038334.db2.gz ZJFALNQIGWKABK-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1Cl ZINC000035164767 554038497 /nfs/dbraw/zinc/03/84/97/554038497.db2.gz UFTGOWDABKLVKZ-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 ZINC000035164774 554038506 /nfs/dbraw/zinc/03/85/06/554038506.db2.gz QCVYEGZZGIHYNE-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000035164714 554038531 /nfs/dbraw/zinc/03/85/31/554038531.db2.gz KYBFFXZEORIKSX-HHHXNRCGSA-N 1 0 526.649 5.714 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1 ZINC000035164752 554038582 /nfs/dbraw/zinc/03/85/82/554038582.db2.gz RQNRKUOGRHCQKU-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000035164725 554038586 /nfs/dbraw/zinc/03/85/86/554038586.db2.gz ZJGOQSQCKZFNKP-HHHXNRCGSA-N 1 0 510.650 6.095 40 30 KKEBRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C\C[NH+](C)C ZINC000038153325 554273389 /nfs/dbraw/zinc/27/33/89/554273389.db2.gz JWNPDZNEKVCWMY-CLFYSBASSA-N 1 0 557.054 5.932 40 30 in-vitro KKEBRO N#Cc1cnc2c(Cl)cc(NCc3cn(CC[NH+]4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000043132692 554297341 /nfs/dbraw/zinc/29/73/41/554297341.db2.gz ZWFKJFUFYPOTKL-UHFFFAOYSA-N 1 0 553.473 6.376 40 30 KKEBRO Clc1ccccc1C[S+](Cc1ccccc1Cl)c1nnc(-c2cccnc2)n1CCc1ccccc1 ZINC000100377727 554360926 /nfs/dbraw/zinc/36/09/26/554360926.db2.gz USRKJGJKAPHDOC-UHFFFAOYSA-N 1 0 532.520 7.267 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 ZINC000059091019 554374439 /nfs/dbraw/zinc/37/44/39/554374439.db2.gz AWUBMYNWRNGWDB-RUZDIDTESA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000059091035 554374524 /nfs/dbraw/zinc/37/45/24/554374524.db2.gz PZXTYMISTHEFFO-VWLOTQADSA-N 1 0 562.494 6.772 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000059091068 554374828 /nfs/dbraw/zinc/37/48/28/554374828.db2.gz AJZCXYDRWGHQJF-VWLOTQADSA-N 1 0 545.493 6.459 40 30 KKEBRO C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)o3)cc2)C1 ZINC000101215091 554680926 /nfs/dbraw/zinc/68/09/26/554680926.db2.gz ZMJGHODREGCIKD-VWLOTQADSA-N 1 0 581.742 5.545 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103000469 555200301 /nfs/dbraw/zinc/20/03/01/555200301.db2.gz DUDUQJDKARDUEM-HOXVFRLBSA-N 1 0 523.714 5.812 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103001020 555200953 /nfs/dbraw/zinc/20/09/53/555200953.db2.gz AGIALSQRFZTBOP-SPYAMJAOSA-N 1 0 551.768 6.592 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103001248 555201255 /nfs/dbraw/zinc/20/12/55/555201255.db2.gz NCPCVVREADBAPY-PGNPREQQSA-N 1 0 565.795 6.983 40 30 KKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000104056704 571371962 /nfs/dbraw/zinc/37/19/62/571371962.db2.gz AEZBNEZWWRMPDM-UHFFFAOYSA-N 1 0 560.929 11.792 40 30 KKEBRO CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)C[n+]2ccc3c(cccc3NC(=O)CCC(=O)OC)c2)cc1 ZINC000104099433 571373891 /nfs/dbraw/zinc/37/38/91/571373891.db2.gz KMBDIFJSHXUOJG-UHFFFAOYSA-O 1 0 630.850 8.322 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)C[C@@H](OC(C)=O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000104150695 571375477 /nfs/dbraw/zinc/37/54/77/571375477.db2.gz XDYMXTQMKVYQCF-JGCGQSQUSA-N 1 0 554.613 9.603 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000104249876 571377801 /nfs/dbraw/zinc/37/78/01/571377801.db2.gz WXTXCLGHSPBKLL-QNGWXLTQSA-N 1 0 544.868 10.519 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104249339 571377807 /nfs/dbraw/zinc/37/78/07/571377807.db2.gz VDGWSEQOSWLXPQ-SDZGCHGRSA-N 1 0 610.765 11.761 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000104252283 571377894 /nfs/dbraw/zinc/37/78/94/571377894.db2.gz INFXCFZUQIVSHV-DIPNUNPCSA-N 1 0 579.313 11.172 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000104319435 571379128 /nfs/dbraw/zinc/37/91/28/571379128.db2.gz UMSVIHWNUWEUAJ-PSXMRANNSA-N 1 0 552.287 11.263 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000112009980 571433594 /nfs/dbraw/zinc/43/35/94/571433594.db2.gz IVQMKIKIJKQYOT-IZEXYCQBSA-N 1 0 524.702 5.675 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000112009708 571433604 /nfs/dbraw/zinc/43/36/04/571433604.db2.gz FJOIKWMIYNVPJH-WNJJXGMVSA-N 1 0 543.546 6.420 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921227 571446293 /nfs/dbraw/zinc/44/62/93/571446293.db2.gz SWIPWMRPXBNGGV-VPYKDQSUSA-N 1 0 643.913 6.499 40 30 KKEBRO Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](SC(N)=[NH2+])CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118927204 571447230 /nfs/dbraw/zinc/44/72/30/571447230.db2.gz YXZQTVHERUGOAK-FRXWOFFRSA-N 1 0 502.746 6.027 40 30 KKEBRO CCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(CC2=C[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)CC1 ZINC000150382241 571467218 /nfs/dbraw/zinc/46/72/18/571467218.db2.gz NNOGEXPPJMVUFR-IZLXSDGUSA-N 1 0 650.410 9.528 40 30 KKEBRO CCCC[C@@H](CC)COC1=CC(=O)C(=C2NC(c3ccc(OC)cc3)=[NH+]C(=C3C=CC(OC[C@@H](CC)CCCC)=CC3=O)N2)C=C1 ZINC000100736009 1069698182 /nfs/dbraw/zinc/69/81/82/1069698182.db2.gz LCULPNBYCKULDR-JMWLZESXSA-N 1 0 627.826 7.569 40 30 in-vitro KKEBRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000201849883 1069723885 /nfs/dbraw/zinc/72/38/85/1069723885.db2.gz STZYTFJPGGDRJD-AYGKNODZSA-N 1 0 517.776 5.251 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCCC4)cc3s2)c1C#N ZINC000408750245 1071679353 /nfs/dbraw/zinc/67/93/53/1071679353.db2.gz YOCNFVSBPRAFNG-UHFFFAOYSA-N 1 0 556.717 5.620 40 30 KKEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547138746 1073180703 /nfs/dbraw/zinc/18/07/03/1073180703.db2.gz RATUPLXBSVHMMC-BPCLAURUSA-N 1 0 683.267 6.369 40 30 KKEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547204065 1073189442 /nfs/dbraw/zinc/18/94/42/1073189442.db2.gz BBFXZGQZWNDYLN-PXHCOSFKSA-N 1 0 763.196 5.036 40 30 KKEBRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000029056931 1073207193 /nfs/dbraw/zinc/20/71/93/1073207193.db2.gz STZYTFJPGGDRJD-SQVMYXEBSA-N 1 0 517.776 5.251 40 30 KKEBRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000016227758 553557507 /nfs/dbraw/zinc/55/75/07/553557507.db2.gz QVGBTFSFWBDYCG-GECMLLPXSA-N 1 0 522.463 5.333 40 30 KKEBRO S=C1/C(=N/c2ccccc2)N(c2ccccc2)/C(=N/c2cccc[n+]2Cc2ccccc2)N1c1ccccc1 ZINC000018156937 553606486 /nfs/dbraw/zinc/60/64/86/553606486.db2.gz KGYINYTYNFKOQX-NMSHJFGGSA-N 1 0 524.673 7.094 40 30 KKEBRO Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N\O)c3ccc(F)cc3N3CCC(c4noc5cc(F)ccc54)CC3)CC1)CCCC2 ZINC000077292687 553659735 /nfs/dbraw/zinc/65/97/35/553659735.db2.gz GQIQUGILXGRQGO-YQOUJOJOSA-N 1 0 630.740 5.824 40 30 in-vitro KKEBRO C[C@@H]1C[C@@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000085907117 553691746 /nfs/dbraw/zinc/69/17/46/553691746.db2.gz DUWJWUDMHJCAJI-PBYMZEGOSA-N 1 0 589.865 6.487 40 30 KKEBRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028124370 553837851 /nfs/dbraw/zinc/83/78/51/553837851.db2.gz NERXPXBELDBEPZ-RMKNXTFCSA-N 1 0 574.056 6.677 40 30 investigational KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164544 554037742 /nfs/dbraw/zinc/03/77/42/554037742.db2.gz RVDHCDKALRCYIF-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000035164532 554037790 /nfs/dbraw/zinc/03/77/90/554037790.db2.gz WCRUCOGANGTQOT-AREMUKBSSA-N 1 0 513.078 6.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(CC)cc1 ZINC000035164600 554038003 /nfs/dbraw/zinc/03/80/03/554038003.db2.gz RUYMUUXCKLMXIZ-MUUNZHRXSA-N 1 0 506.687 6.128 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000035164604 554038088 /nfs/dbraw/zinc/03/80/88/554038088.db2.gz HQIUSTLDXWPEAF-GDLZYMKVSA-N 1 0 534.741 6.863 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)cc1 ZINC000035164697 554038326 /nfs/dbraw/zinc/03/83/26/554038326.db2.gz BTUMXPBHGQTNOR-RUZDIDTESA-N 1 0 509.603 5.171 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1OC ZINC000035164762 554038541 /nfs/dbraw/zinc/03/85/41/554038541.db2.gz LFOAJNOLXNQXHO-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000035164736 554038555 /nfs/dbraw/zinc/03/85/55/554038555.db2.gz LPPCDACTSVWIBD-SANMLTNESA-N 1 0 512.622 5.411 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(OCC)cc1 ZINC000035164795 554038809 /nfs/dbraw/zinc/03/88/09/554038809.db2.gz YHRPYKDYTLUKEF-MHZLTWQESA-N 1 0 537.657 5.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(O)c1 ZINC000035164811 554038816 /nfs/dbraw/zinc/03/88/16/554038816.db2.gz BRGUBBCBGNHXEH-VWLOTQADSA-N 1 0 509.603 5.171 40 30 KKEBRO O[C@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100238896 554259636 /nfs/dbraw/zinc/25/96/36/554259636.db2.gz MFZNPNRSFLYBJX-JTQLQIEISA-N 1 0 533.275 5.901 40 30 KKEBRO O[C@@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100238894 554259675 /nfs/dbraw/zinc/25/96/75/554259675.db2.gz MFZNPNRSFLYBJX-SNVBAGLBSA-N 1 0 533.275 5.901 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000059091022 554374397 /nfs/dbraw/zinc/37/43/97/554374397.db2.gz AGFMVVUYZAWMRW-NDEPHWFRSA-N 1 0 549.712 6.763 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000059091008 554374409 /nfs/dbraw/zinc/37/44/09/554374409.db2.gz QSMJSFCAEMXLSN-VWLOTQADSA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000059091024 554374544 /nfs/dbraw/zinc/37/45/44/554374544.db2.gz JGLQXGHAUIOSBQ-MHZLTWQESA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000059091077 554374838 /nfs/dbraw/zinc/37/48/38/554374838.db2.gz KUDXPXTWLDJYJR-RUZDIDTESA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000059091069 554374864 /nfs/dbraw/zinc/37/48/64/554374864.db2.gz XMMBYROUHHSKBK-RUZDIDTESA-N 1 0 545.493 6.459 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1 ZINC000059091074 554374855 /nfs/dbraw/zinc/37/48/55/554374855.db2.gz MRJCCSAMRUGUFN-RUZDIDTESA-N 1 0 545.493 6.459 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc(OC)ccc1OC ZINC000059091112 554374911 /nfs/dbraw/zinc/37/49/11/554374911.db2.gz QJNUUUGMQUNOKJ-HHHXNRCGSA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000059091130 554374972 /nfs/dbraw/zinc/37/49/72/554374972.db2.gz RRLBYSRTHVJPLW-SANMLTNESA-N 1 0 539.629 5.180 40 30 KKEBRO CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)[NH2+]N(c4ccc(C)cc4)[C@@H]3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000059662889 554421109 /nfs/dbraw/zinc/42/11/09/554421109.db2.gz AWQIGYHSXMJKPC-CJOLORSDSA-N 1 0 634.777 5.565 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12 ZINC000100675981 554443685 /nfs/dbraw/zinc/44/36/85/554443685.db2.gz SLQHKJOFQBGWKI-JGCGQSQUSA-N 1 0 557.650 10.265 40 30 KKEBRO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000100933336 554528237 /nfs/dbraw/zinc/52/82/37/554528237.db2.gz ZVPHMWIDPCORQB-UHFFFAOYSA-N 1 0 626.204 7.840 40 30 KKEBRO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101214283 554680444 /nfs/dbraw/zinc/68/04/44/554680444.db2.gz FDHWINAJYRGCEJ-UHFFFAOYSA-N 1 0 567.715 5.299 40 30 KKEBRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1CCC[N@@H+]1C ZINC000068250554 562716290 /nfs/dbraw/zinc/71/62/90/562716290.db2.gz SADXACCFNXBCFY-YKATVRGKSA-N 1 0 583.092 6.465 40 30 KKEBRO COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103528394 571361740 /nfs/dbraw/zinc/36/17/40/571361740.db2.gz ACOPNLVBXTWJQM-XKEBTDTJSA-N 1 0 581.628 5.579 40 30 KKEBRO CC(C)(C)C1=CC(=NS(=O)(=O)c2ccccc2)C(=N[N+]#N)C(Cl)=C1NS(=O)(=O)c1ccccc1 ZINC000104184936 571376228 /nfs/dbraw/zinc/37/62/28/571376228.db2.gz RFQRBLDJUUIPGX-ICNIPSTASA-N 1 0 518.020 5.393 40 30 KKEBRO CC(C)(C)C1=CC(=NS(=O)(=O)c2ccccc2)C(=N[N+]#N)C(Cl)=C1NS(=O)(=O)c1ccccc1 ZINC000104184925 571376237 /nfs/dbraw/zinc/37/62/37/571376237.db2.gz RFQRBLDJUUIPGX-ROUBEIGBSA-N 1 0 518.020 5.393 40 30 KKEBRO S=C1/C(=N\c2ccccc2)N(c2ccccc2)/C(=N/c2cccc[n+]2Cc2ccccc2)N1c1ccccc1 ZINC000104311636 571378928 /nfs/dbraw/zinc/37/89/28/571378928.db2.gz KGYINYTYNFKOQX-WUVHBKSUSA-N 1 0 524.673 7.094 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104318980 571379051 /nfs/dbraw/zinc/37/90/51/571379051.db2.gz ZVVFLMVRRDTAAH-UHFFFAOYSA-N 1 0 594.722 11.522 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319409 571379121 /nfs/dbraw/zinc/37/91/21/571379121.db2.gz NKCKUGWRAMLUEQ-OOOSNSGVSA-N 1 0 554.657 10.200 40 30 KKEBRO CCCCCCCCC[NH+](CCCCCCCCC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000104363727 571379559 /nfs/dbraw/zinc/37/95/59/571379559.db2.gz GMRHORAKOIVXCM-UUWRZZSWSA-N 1 0 524.233 10.483 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918689 571444948 /nfs/dbraw/zinc/44/49/48/571444948.db2.gz SWIPWMRPXBNGGV-JYQNYMMUSA-N 1 0 643.913 6.499 40 30 KKEBRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)C[N+]5(C)CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922893 571446884 /nfs/dbraw/zinc/44/68/84/571446884.db2.gz QFRCLXXCESRLNR-TTWWLDSKSA-O 1 0 529.874 7.069 40 30 KKEBRO Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](SC(N)=[NH2+])CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118927199 571447215 /nfs/dbraw/zinc/44/72/15/571447215.db2.gz YXZQTVHERUGOAK-NNHWUIPKSA-N 1 0 502.746 6.027 40 30 KKEBRO O[C@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150345249 571459811 /nfs/dbraw/zinc/45/98/11/571459811.db2.gz XNKAFQHJWDSXQT-JTQLQIEISA-N 1 0 683.296 7.807 40 30 KKEBRO CCCCCCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1 ZINC000407947269 572156272 /nfs/dbraw/zinc/15/62/72/572156272.db2.gz LRXUYMSZWZVWDE-UHFFFAOYSA-N 1 0 567.879 11.724 40 30 KKEBRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000003931840 552422856 /nfs/dbraw/zinc/42/28/56/552422856.db2.gz STZYTFJPGGDRJD-FJJJPKKESA-N 1 0 517.776 5.251 40 30 fda KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008695325 553121383 /nfs/dbraw/zinc/12/13/83/553121383.db2.gz BVMLSHABDMQTOM-VWLOTQADSA-N 1 0 596.393 7.627 40 30 KKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21 ZINC000011582511 553338985 /nfs/dbraw/zinc/33/89/85/553338985.db2.gz CLZVNQOVXJMEBJ-UEEZOXTBSA-N 1 0 511.727 5.937 40 30 KKEBRO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000016248942 553557674 /nfs/dbraw/zinc/55/76/74/553557674.db2.gz AUAAOODRGZRAIL-LZDHLTRGSA-N 1 0 511.038 5.544 40 30 KKEBRO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@@H]3C[C@H]12 ZINC000070665822 553597216 /nfs/dbraw/zinc/59/72/16/553597216.db2.gz BOEKFXVBTLFYPT-XMOLDCRASA-N 1 0 501.840 9.152 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181363 553805257 /nfs/dbraw/zinc/80/52/57/553805257.db2.gz PGKCLAUCPLJYJD-NDEPHWFRSA-N 1 0 539.160 7.508 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164497 554037793 /nfs/dbraw/zinc/03/77/93/554037793.db2.gz MURDEYFOUHSKRB-AREMUKBSSA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164580 554037999 /nfs/dbraw/zinc/03/79/99/554037999.db2.gz VABVJEHJWBFASD-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164584 554038053 /nfs/dbraw/zinc/03/80/53/554038053.db2.gz KOTTYTJIFMOANB-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000035164552 554038062 /nfs/dbraw/zinc/03/80/62/554038062.db2.gz RCJZUEBTQCKRAN-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(CC)cc1 ZINC000035164671 554038288 /nfs/dbraw/zinc/03/82/88/554038288.db2.gz CJNFCWXQFIISQC-MHZLTWQESA-N 1 0 521.658 6.028 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OCC)cc1 ZINC000035164677 554038300 /nfs/dbraw/zinc/03/83/00/554038300.db2.gz CCRZXWOPCBMIJA-HHHXNRCGSA-N 1 0 537.657 5.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(O)c1 ZINC000035164693 554038323 /nfs/dbraw/zinc/03/83/23/554038323.db2.gz AKZPGIURIMTTDS-RUZDIDTESA-N 1 0 509.603 5.171 40 30 KKEBRO C=CCn1c(=O)/c(=C/C=C2/C=CN(CC)c3ccccc32)s/c1=C\c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000100202966 554247191 /nfs/dbraw/zinc/24/71/91/554247191.db2.gz BAFXUZNYSUCUTI-BNQWYBHTSA-N 1 0 600.833 6.845 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000059091058 554374514 /nfs/dbraw/zinc/37/45/14/554374514.db2.gz IQTZNDIQZDXRII-VWLOTQADSA-N 1 0 561.948 6.973 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000059091033 554374520 /nfs/dbraw/zinc/37/45/20/554374520.db2.gz BSFYFZLBRWVHLP-SANMLTNESA-N 1 0 539.629 5.180 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000059091032 554374546 /nfs/dbraw/zinc/37/45/46/554374546.db2.gz BSFYFZLBRWVHLP-AREMUKBSSA-N 1 0 539.629 5.180 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(Br)c1 ZINC000059091152 554374978 /nfs/dbraw/zinc/37/49/78/554374978.db2.gz OVSLGIXDCXYKDQ-RUZDIDTESA-N 1 0 572.500 6.228 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103000957 555200968 /nfs/dbraw/zinc/20/09/68/555200968.db2.gz SOOCNOSNEVGYEV-PGHKBIHDSA-N 1 0 537.741 6.202 40 30 KKEBRO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529715 571361724 /nfs/dbraw/zinc/36/17/24/571361724.db2.gz FPOKNBYMXHWUTN-LRXFEKEMSA-N 1 0 581.628 5.579 40 30 KKEBRO C[N+](C)(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000104136939 571374540 /nfs/dbraw/zinc/37/45/40/571374540.db2.gz VQFYQLBLXHDPCP-UHFFFAOYSA-O 1 0 550.829 6.050 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319931 571379120 /nfs/dbraw/zinc/37/91/20/571379120.db2.gz USZFQAJGYJWIBO-SSEXGKCCSA-N 1 0 512.576 9.032 40 30 KKEBRO C#CC[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCC[NH3+])C(=O)c1cccc(Cl)c1F ZINC000118810495 571443440 /nfs/dbraw/zinc/44/34/40/571443440.db2.gz UPJSUQWHUVLLNW-DEOSSOPVSA-N 1 0 552.437 5.273 40 30 KKEBRO COc1ccc([C@@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000118921284 571446246 /nfs/dbraw/zinc/44/62/46/571446246.db2.gz HYHFNIUSIBDVRR-JKVSBHTMSA-N 1 0 619.891 6.496 40 30 KKEBRO O[C@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000150345260 571459844 /nfs/dbraw/zinc/45/98/44/571459844.db2.gz YQQRUTREFWWQSX-JTQLQIEISA-N 1 0 733.303 8.443 40 30 KKEBRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](Oc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccnc2ccccc21 ZINC000169804772 571560811 /nfs/dbraw/zinc/56/08/11/571560811.db2.gz KRIUSPRNDMKGFR-OCSVEGAWSA-N 1 0 506.490 7.289 40 30 KKEBRO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(C)c12 ZINC000208199572 571573452 /nfs/dbraw/zinc/57/34/52/571573452.db2.gz WLXZOMPZGRBTEZ-KTHXJTJTSA-N 1 0 516.682 5.329 40 30 KKEBRO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@H]2CC[N@+]1(Cc1c3ccccc3cc3ccccc31)C[C@H]2C=C ZINC000245189401 572201375 /nfs/dbraw/zinc/20/13/75/572201375.db2.gz FMZHUVRPDSGQIP-MFXSVJGOSA-N 1 0 525.716 8.396 40 30 KKEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000252550573 572263495 /nfs/dbraw/zinc/26/34/95/572263495.db2.gz STZYTFJPGGDRJD-ADVFOULKSA-N 1 0 517.776 5.251 40 30 KKEBRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049678180 1069679459 /nfs/dbraw/zinc/67/94/59/1069679459.db2.gz STZYTFJPGGDRJD-AHGRMHITSA-N 1 0 517.776 5.251 40 30 KKEBRO CCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 ZINC000206170377 1069687688 /nfs/dbraw/zinc/68/76/88/1069687688.db2.gz AZYWQCYEKYWTOW-UHFFFAOYSA-N 1 0 558.178 8.897 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000408702520 1071447197 /nfs/dbraw/zinc/44/71/97/1071447197.db2.gz HKSFGJUOQOQSNP-LBNVMWSVSA-N 1 0 540.617 5.165 40 30 KKEBRO CC[N+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000005954506 552516665 /nfs/dbraw/zinc/51/66/65/552516665.db2.gz JOXLPFKVQUAPFD-UTLRQNTISA-N 1 0 514.300 6.813 40 30 KKEBRO CCCCCCC[C@@H](C)c1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000008214431 552984318 /nfs/dbraw/zinc/98/43/18/552984318.db2.gz UDQAWRWPAGUCRX-JWQCQUIFSA-N 1 0 511.791 8.923 40 30 in-man KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000008695260 553121164 /nfs/dbraw/zinc/12/11/64/553121164.db2.gz HADQCVNNMZTBDK-AREMUKBSSA-N 1 0 541.088 5.997 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000035164563 554038083 /nfs/dbraw/zinc/03/80/83/554038083.db2.gz NEJBHSJWIVSISJ-NDEPHWFRSA-N 1 0 525.133 7.334 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1 ZINC000035164635 554038306 /nfs/dbraw/zinc/03/83/06/554038306.db2.gz CDNDJVOFMRRTSM-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(F)c1 ZINC000035164661 554038308 /nfs/dbraw/zinc/03/83/08/554038308.db2.gz PJYMCXZAMDJLER-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(OC)c1 ZINC000035164639 554038316 /nfs/dbraw/zinc/03/83/16/554038316.db2.gz RNEJFIAQZWZJAR-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 ZINC000035164772 554038517 /nfs/dbraw/zinc/03/85/17/554038517.db2.gz QCVYEGZZGIHYNE-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1F ZINC000035164779 554038538 /nfs/dbraw/zinc/03/85/38/554038538.db2.gz YAMSAWODGPFHRQ-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164821 554038793 /nfs/dbraw/zinc/03/87/93/554038793.db2.gz NTYNBQMTXYSUHQ-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO [NH3+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100237381 554259064 /nfs/dbraw/zinc/25/90/64/554259064.db2.gz JSZWNHNYUDGFRT-GSVOUGTGSA-N 1 0 593.171 5.976 40 30 KKEBRO [NH3+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100237377 554259161 /nfs/dbraw/zinc/25/91/61/554259161.db2.gz JSZWNHNYUDGFRT-VKHMYHEASA-N 1 0 593.171 5.976 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000059091010 554374433 /nfs/dbraw/zinc/37/44/33/554374433.db2.gz WRQCUFUFMMZMLB-RUZDIDTESA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(C)cc1 ZINC000059091050 554374471 /nfs/dbraw/zinc/37/44/71/554374471.db2.gz IZRGWWAACKHIJV-SANMLTNESA-N 1 0 541.530 6.628 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1Cl ZINC000059091060 554374473 /nfs/dbraw/zinc/37/44/73/554374473.db2.gz NOZKOBMRCAMIQE-VWLOTQADSA-N 1 0 561.948 6.973 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1OC ZINC000059091056 554374503 /nfs/dbraw/zinc/37/45/03/554374503.db2.gz YQTBQVVIVRKXTD-SANMLTNESA-N 1 0 557.529 6.328 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000059091093 554374811 /nfs/dbraw/zinc/37/48/11/554374811.db2.gz HVTHOWUWAWNWQN-NDEPHWFRSA-N 1 0 549.712 6.763 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000059091091 554374821 /nfs/dbraw/zinc/37/48/21/554374821.db2.gz HVTHOWUWAWNWQN-MUUNZHRXSA-N 1 0 549.712 6.763 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000059091115 554374850 /nfs/dbraw/zinc/37/48/50/554374850.db2.gz VOYPZXIAZGCCDS-AREMUKBSSA-N 1 0 551.640 5.252 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000059091126 554374895 /nfs/dbraw/zinc/37/48/95/554374895.db2.gz RRLBYSRTHVJPLW-AREMUKBSSA-N 1 0 539.629 5.180 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000059091117 554374914 /nfs/dbraw/zinc/37/49/14/554374914.db2.gz DRLOLQSJOIKDKK-RUZDIDTESA-N 1 0 562.494 6.772 40 30 KKEBRO CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000101214121 554680448 /nfs/dbraw/zinc/68/04/48/554680448.db2.gz QUEXWEZWHKQRGM-UHFFFAOYSA-N 1 0 555.704 5.155 40 30 KKEBRO CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)o3)cc2)CC1 ZINC000101214883 554680968 /nfs/dbraw/zinc/68/09/68/554680968.db2.gz HUPGPIFEBUPLLT-UHFFFAOYSA-N 1 0 581.742 5.545 40 30 KKEBRO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN21 ZINC000103527131 571361772 /nfs/dbraw/zinc/36/17/72/571361772.db2.gz AGJPJWCLXWTMGS-RFMPLWHVSA-N 1 0 581.628 5.579 40 30 KKEBRO CCCCCCCCCCCCC1=NCC[N+]1(CCO)C[C@H](O)COc1cc(Cl)c(Cl)cc1Cl ZINC000104205671 571376850 /nfs/dbraw/zinc/37/68/50/571376850.db2.gz JKVNTXBPEOZAOM-FEAGIOCNSA-N 1 0 536.992 6.919 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319940 571379131 /nfs/dbraw/zinc/37/91/31/571379131.db2.gz UTUQWXIRWFORRW-UHFFFAOYSA-N 1 0 552.641 10.351 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365074 571379506 /nfs/dbraw/zinc/37/95/06/571379506.db2.gz HXAFBEMGFPVVIW-UHFFFAOYSA-N 1 0 524.587 9.571 40 30 KKEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000105374106 571404490 /nfs/dbraw/zinc/40/44/90/571404490.db2.gz YFSJFJGUSDZTSP-MZOPEDIESA-N 1 0 535.128 5.574 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000112010342 571433710 /nfs/dbraw/zinc/43/37/10/571433710.db2.gz BNOTZWSAAKIEFC-WNJJXGMVSA-N 1 0 575.544 5.826 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccccc6)C[C@@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918730 571444890 /nfs/dbraw/zinc/44/48/90/571444890.db2.gz ACCZPKBWXZLDOB-WGQHJXMSSA-N 1 0 613.887 6.491 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918687 571444974 /nfs/dbraw/zinc/44/49/74/571444974.db2.gz SWIPWMRPXBNGGV-FISPASPESA-N 1 0 643.913 6.499 40 30 KKEBRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)C[N+]5(C)CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922892 571446865 /nfs/dbraw/zinc/44/68/65/571446865.db2.gz QFRCLXXCESRLNR-VPGCGWHVSA-O 1 0 529.874 7.069 40 30 KKEBRO O[C@@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000150345254 571459776 /nfs/dbraw/zinc/45/97/76/571459776.db2.gz ZMWSSTOYXRKPCX-SNVBAGLBSA-N 1 0 633.289 7.172 40 30 KKEBRO CCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(CC2=C[C@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)CC1 ZINC000150382243 571467230 /nfs/dbraw/zinc/46/72/30/571467230.db2.gz NNOGEXPPJMVUFR-WUFINQPMSA-N 1 0 650.410 9.528 40 30 KKEBRO CCN(CC)/C(=[NH+]/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/[NH+]=C(\c4ccccc4)N(CC)CC)cc3)cc2)cc1)c1ccccc1 ZINC000150486994 571516482 /nfs/dbraw/zinc/51/64/82/571516482.db2.gz FLWHXPBZDCWMMQ-UUHCYPSGSA-N 1 0 664.854 9.031 40 30 KKEBRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328959336 572146796 /nfs/dbraw/zinc/14/67/96/572146796.db2.gz ATFLMUZSSOMQPO-UHFFFAOYSA-N 1 0 553.429 5.641 40 30 KKEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000252550577 572263430 /nfs/dbraw/zinc/26/34/30/572263430.db2.gz STZYTFJPGGDRJD-GNBITTBGSA-N 1 0 517.776 5.251 40 30 KKEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@H]1C2=C(C)[NH2+]N1c1ccc(C)cc1 ZINC000254397669 572302541 /nfs/dbraw/zinc/30/25/41/572302541.db2.gz AWQIGYHSXMJKPC-BELKZRLFSA-N 1 0 634.777 5.565 40 30 KKEBRO CCCCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@@]12O ZINC000257198664 572306005 /nfs/dbraw/zinc/30/60/05/572306005.db2.gz FQJYFXFWPUOPTA-PPEFCLQASA-N 1 0 571.843 6.689 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000408702402 1071448000 /nfs/dbraw/zinc/44/80/00/1071448000.db2.gz BNOTZWSAAKIEFC-LITSAYRRSA-N 1 0 575.544 5.826 40 30 KKEBRO Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(C)n1-c1cc[nH+]cc1 ZINC000409324422 1072266214 /nfs/dbraw/zinc/26/62/14/1072266214.db2.gz SLSGHDZLXCFUMS-UHFFFAOYSA-N 1 0 504.432 5.891 40 30 KKEBRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC[C@@H]6CCC[N+]6(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000004214285 552449747 /nfs/dbraw/zinc/44/97/47/552449747.db2.gz SMSOHXZTTQRSQA-YFCPCBFESA-N 1 0 582.890 7.110 40 30 in-man KKEBRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC ZINC000014243646 553506487 /nfs/dbraw/zinc/50/64/87/553506487.db2.gz LSUANMYXNFBGDT-YTTGMZPUSA-O 1 0 606.869 7.482 40 30 in-vitro KKEBRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC[C@H]6CCC[N+]6(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000072266859 553646454 /nfs/dbraw/zinc/64/64/54/553646454.db2.gz SMSOHXZTTQRSQA-RMWRDSNDSA-N 1 0 582.890 7.110 40 30 in-man KKEBRO COC(=O)c1ccccc1NC(CCN1CC[NH+](CCC(=NC(C)(C)C)Nc2ccccc2C(=O)OC)CC1)=NC(C)(C)C ZINC000022861084 553762859 /nfs/dbraw/zinc/76/28/59/553762859.db2.gz HEKFFGCUTJETPA-UHFFFAOYSA-N 1 0 606.812 5.194 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1OC ZINC000035164536 554037728 /nfs/dbraw/zinc/03/77/28/554037728.db2.gz XIUFXGQEUAOBLS-AREMUKBSSA-N 1 0 513.078 6.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000035164673 554038314 /nfs/dbraw/zinc/03/83/14/554038314.db2.gz BCADLCZWWUOASP-MUUNZHRXSA-N 1 0 535.685 6.589 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(C)cc1 ZINC000035164744 554038568 /nfs/dbraw/zinc/03/85/68/554038568.db2.gz GXBWVLLBOWVRAG-SANMLTNESA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164819 554038804 /nfs/dbraw/zinc/03/88/04/554038804.db2.gz FPVVJVSCSAKYCW-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000035164789 554038805 /nfs/dbraw/zinc/03/88/05/554038805.db2.gz LDVVDXQDXAIFJS-MUUNZHRXSA-N 1 0 535.685 6.589 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(O)c1 ZINC000035164809 554038814 /nfs/dbraw/zinc/03/88/14/554038814.db2.gz BRGUBBCBGNHXEH-RUZDIDTESA-N 1 0 509.603 5.171 40 30 KKEBRO C=C/C=C/C(=C)C[NH2+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100238841 554259494 /nfs/dbraw/zinc/25/94/94/554259494.db2.gz XSXAQTYIBMRLER-YEZKRMTDSA-N 1 0 585.298 6.635 40 30 KKEBRO O[C@H](C[NH2+]Cc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100238902 554259652 /nfs/dbraw/zinc/25/96/52/554259652.db2.gz GUIKQUJMAFJGMC-LLVKDONJSA-N 1 0 595.318 5.866 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000059091021 554374420 /nfs/dbraw/zinc/37/44/20/554374420.db2.gz AGFMVVUYZAWMRW-MUUNZHRXSA-N 1 0 549.712 6.763 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000059091027 554374562 /nfs/dbraw/zinc/37/45/62/554374562.db2.gz HJNAUHHELBXOQE-MHZLTWQESA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000059091087 554374906 /nfs/dbraw/zinc/37/49/06/554374906.db2.gz FZRXSAFXRQYUEN-VWLOTQADSA-N 1 0 538.601 5.374 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccc(OC)cc2)nc2cc(Cl)ccc21 ZINC000100676452 554443966 /nfs/dbraw/zinc/44/39/66/554443966.db2.gz IMURMHKTFOHKIE-UMSFTDKQSA-N 1 0 553.231 9.620 40 30 KKEBRO CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c(=O)c(CC[NH+]3CCC(c4noc5cc(F)ccc54)CC3)c(C)nc21 ZINC000068151121 554538378 /nfs/dbraw/zinc/53/83/78/554538378.db2.gz VOMKSBFLAZZBOW-UMSFTDKQSA-N 1 0 664.907 9.114 40 30 in-man KKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@H]3C[C@H]12 ZINC000102806114 555073293 /nfs/dbraw/zinc/07/32/93/555073293.db2.gz BOEKFXVBTLFYPT-BKORYOKQSA-N 1 0 501.840 9.152 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103000471 555200237 /nfs/dbraw/zinc/20/02/37/555200237.db2.gz DUDUQJDKARDUEM-JPVULXDVSA-N 1 0 523.714 5.812 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000104252279 571377885 /nfs/dbraw/zinc/37/78/85/571377885.db2.gz INFXCFZUQIVSHV-QNGWXLTQSA-N 1 0 579.313 11.172 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319406 571379124 /nfs/dbraw/zinc/37/91/24/571379124.db2.gz NKCKUGWRAMLUEQ-NYFMKLKXSA-N 1 0 554.657 10.200 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319403 571379132 /nfs/dbraw/zinc/37/91/32/571379132.db2.gz NKCKUGWRAMLUEQ-UBOZLPQGSA-N 1 0 554.657 10.200 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365084 571379505 /nfs/dbraw/zinc/37/95/05/571379505.db2.gz LGIBAWFTSRASSX-YTTGMZPUSA-N 1 0 540.630 9.812 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000104363733 571379539 /nfs/dbraw/zinc/37/95/39/571379539.db2.gz POCVXYXBGHVWGG-UHFFFAOYSA-N 1 0 550.271 11.413 40 30 KKEBRO Clc1ccccc1CN(CC#Cc1ccc(C#CCN(Cc2ccccc2)Cc2ccccc2Cl)cc1)Cc1ccccc1 ZINC000108424221 571423656 /nfs/dbraw/zinc/42/36/56/571423656.db2.gz MLINNSQVTABOBZ-UHFFFAOYSA-N 1 0 613.632 9.101 40 30 KKEBRO COc1ccc([C@@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000118921283 571446266 /nfs/dbraw/zinc/44/62/66/571446266.db2.gz HYHFNIUSIBDVRR-CLQNLPRCSA-N 1 0 619.891 6.496 40 30 KKEBRO CN1c2ccc3ccccc3c2C(C)(C)C1=CC=CC=CC1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3ccccc3c2C1(C)C ZINC000198565219 571567970 /nfs/dbraw/zinc/56/79/70/571567970.db2.gz IGNCSMZQJDUPSK-UHFFFAOYSA-N 1 0 680.869 8.961 40 30 KKEBRO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)OCCC[NH+](C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000254522264 572302903 /nfs/dbraw/zinc/30/29/03/572302903.db2.gz RNPBHZVWPYLUBY-USWZFICBSA-N 1 0 597.881 7.394 40 30 KKEBRO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000584566818 1071033123 /nfs/dbraw/zinc/03/31/23/1071033123.db2.gz STZYTFJPGGDRJD-XPUOXIKCSA-N 1 0 517.776 5.251 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)NCc4ccccc4)cc3s2)c1C#N ZINC000408749266 1071685655 /nfs/dbraw/zinc/68/56/55/1071685655.db2.gz MRJZWTQZLGGJJO-UHFFFAOYSA-N 1 0 578.723 5.924 40 30 KKEBRO OC1(CC#CC[N+]2(Cc3ccccc3Cl)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000001902453 551731513 /nfs/dbraw/zinc/73/15/13/551731513.db2.gz JQYUFEUVWGYAJH-YEBNLHQGSA-N 1 0 505.081 7.154 40 30 KKEBRO C[NH+](C)CCC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1 ZINC000005808162 552509363 /nfs/dbraw/zinc/50/93/63/552509363.db2.gz FXGBGJLQKQQDAF-BEQMOXJMSA-N 1 0 512.264 6.130 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000008695261 553121162 /nfs/dbraw/zinc/12/11/62/553121162.db2.gz HADQCVNNMZTBDK-SANMLTNESA-N 1 0 541.088 5.997 40 30 KKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc21 ZINC000011582509 553338994 /nfs/dbraw/zinc/33/89/94/553338994.db2.gz CLZVNQOVXJMEBJ-SFRFADPMSA-N 1 0 511.727 5.937 40 30 KKEBRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC ZINC000014243647 553506468 /nfs/dbraw/zinc/50/64/68/553506468.db2.gz LSUANMYXNFBGDT-JGCGQSQUSA-O 1 0 606.869 7.482 40 30 in-vitro KKEBRO CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000015906361 553540334 /nfs/dbraw/zinc/54/03/34/553540334.db2.gz DZKDKGHEWGVLDO-GKPLWNPISA-N 1 0 511.453 5.689 40 30 KKEBRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000016227756 553557496 /nfs/dbraw/zinc/55/74/96/553557496.db2.gz QVGBTFSFWBDYCG-XNBVECHNSA-N 1 0 522.463 5.333 40 30 KKEBRO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000070692063 553609312 /nfs/dbraw/zinc/60/93/12/553609312.db2.gz HYHFNIUSIBDVRR-BJNCTSLJSA-N 1 0 619.891 6.496 40 30 KKEBRO C=C[C@]1(C)C[C@@H](C(=O)OCSCC[NH+](CC)CC)C(C)(C)[C@@H]2C(=O)CC[C@@]2(CCCC)[C@@H](C)[C@@H]1O ZINC000022001408 553723001 /nfs/dbraw/zinc/72/30/01/553723001.db2.gz AINNCCVILFXOPO-YARUOKAISA-N 1 0 509.797 5.953 40 30 KKEBRO CC(C)(C)N=C(CCN1CC[NH+](CCC(=NC(C)(C)C)Nc2c(Cl)cccc2Cl)CC1)Nc1c(Cl)cccc1Cl ZINC000022861079 553762874 /nfs/dbraw/zinc/76/28/74/553762874.db2.gz NHPILMAOBWLPAV-UHFFFAOYSA-N 1 0 628.520 8.234 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000025181893 553805555 /nfs/dbraw/zinc/80/55/55/553805555.db2.gz HNXJBOAFANWQFI-HHHXNRCGSA-N 1 0 526.649 5.801 40 30 KKEBRO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CC[NH+](CCOc2cccc3ccccc32)CC1 ZINC000027586243 553835539 /nfs/dbraw/zinc/83/55/39/553835539.db2.gz YPZHHFRTZCITPT-UHFFFAOYSA-N 1 0 503.650 5.787 40 30 KKEBRO CCCCCCCCCCCCCCCCCC[N+]1=C(/C=N/c2c(O)ccc3ncccc32)C(C)(C)c2ccccc21 ZINC000097968787 553934339 /nfs/dbraw/zinc/93/43/39/553934339.db2.gz RFYBNZZLVSVCNB-UHFFFAOYSA-O 1 0 568.870 10.981 40 30 KKEBRO CNc1ncnc2c1[nH]c(=O)n2[C@H]1C[C@H](OP(OCCC#N)[NH+](C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1 ZINC000097974340 553968430 /nfs/dbraw/zinc/96/84/30/553968430.db2.gz DASRUYWXAYMUQC-MICLYWDSSA-N 1 0 783.867 7.136 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000035164534 554037726 /nfs/dbraw/zinc/03/77/26/554037726.db2.gz WCRUCOGANGTQOT-SANMLTNESA-N 1 0 513.078 6.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1OC ZINC000035164538 554037815 /nfs/dbraw/zinc/03/78/15/554037815.db2.gz XIUFXGQEUAOBLS-SANMLTNESA-N 1 0 513.078 6.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000035164567 554038069 /nfs/dbraw/zinc/03/80/69/554038069.db2.gz NZEPBTKHQZSSKA-SANMLTNESA-N 1 0 529.077 5.925 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000035164588 554038107 /nfs/dbraw/zinc/03/81/07/554038107.db2.gz UBGMWXBVNVOUGI-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(CC)cc1 ZINC000035164669 554038292 /nfs/dbraw/zinc/03/82/92/554038292.db2.gz CJNFCWXQFIISQC-HHHXNRCGSA-N 1 0 521.658 6.028 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000035164675 554038293 /nfs/dbraw/zinc/03/82/93/554038293.db2.gz BCADLCZWWUOASP-NDEPHWFRSA-N 1 0 535.685 6.589 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000035164701 554038298 /nfs/dbraw/zinc/03/82/98/554038298.db2.gz UVWCNXSOHGKKIK-RUZDIDTESA-N 1 0 527.503 6.320 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(CC)cc1 ZINC000035164783 554038514 /nfs/dbraw/zinc/03/85/14/554038514.db2.gz CSRCFLGWMCRJOY-MHZLTWQESA-N 1 0 521.658 6.028 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000035164721 554038527 /nfs/dbraw/zinc/03/85/27/554038527.db2.gz GHUBADRGSMFJSZ-HHHXNRCGSA-N 1 0 526.649 5.714 40 30 KKEBRO O[C@@H](C[NH2+]Cc1ccccc1)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100238868 554259665 /nfs/dbraw/zinc/25/96/65/554259665.db2.gz GFXCFMCAMAKGAX-LBPRGKRZSA-N 1 0 527.321 5.283 40 30 KKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]CCN1CCOC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000100307634 554296137 /nfs/dbraw/zinc/29/61/37/554296137.db2.gz FCCWDQTVKKSMNN-UHFFFAOYSA-N 1 0 543.192 8.508 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1ccc(Br)c2ccccc21 ZINC000100311996 554301275 /nfs/dbraw/zinc/30/12/75/554301275.db2.gz ZDNZPJMFSOAJBS-JGCGQSQUSA-N 1 0 546.678 10.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000059090994 554374418 /nfs/dbraw/zinc/37/44/18/554374418.db2.gz STIQNOYDVKASSJ-MHZLTWQESA-N 1 0 543.104 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000059091031 554374536 /nfs/dbraw/zinc/37/45/36/554374536.db2.gz HDERTXVKZATHHG-SANMLTNESA-N 1 0 551.640 5.252 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc(OC)ccc1OC ZINC000059091114 554374846 /nfs/dbraw/zinc/37/48/46/554374846.db2.gz QJNUUUGMQUNOKJ-MHZLTWQESA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000059091083 554374880 /nfs/dbraw/zinc/37/48/80/554374880.db2.gz FZRXSAFXRQYUEN-RUZDIDTESA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000059091134 554375017 /nfs/dbraw/zinc/37/50/17/554375017.db2.gz IEQFCNUZENGNSE-MHZLTWQESA-N 1 0 553.656 5.570 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000059091132 554375065 /nfs/dbraw/zinc/37/50/65/554375065.db2.gz IEQFCNUZENGNSE-HHHXNRCGSA-N 1 0 553.656 5.570 40 30 KKEBRO CCOC(=O)C(=CNNc1nc(-c2ccccc2)cc(-c2ccccc2)[nH+]1)C(=O)c1cc(F)c(F)c(F)c1F ZINC000100495081 554403941 /nfs/dbraw/zinc/40/39/41/554403941.db2.gz SIEMPWBHMVJKTD-CYVLTUHYSA-N 1 0 536.485 5.613 40 30 KKEBRO COc1ccc(/C=N\c2cccc(C3=[NH+]N(c4ccccc4)[C@@H](c4ccc(Br)cc4)C3)c2)cc1 ZINC000100710097 554453342 /nfs/dbraw/zinc/45/33/42/554453342.db2.gz AIKLOCPDGOFHGR-QQEKRWHXSA-N 1 0 510.435 7.564 40 30 KKEBRO CC[NH+](CC)c1ccc(N[C@@H]2C=C(NC(C)=O)C(=O)C=C2NC(=O)COc2ccc(CC(C)(C)C)cc2CC(C)(C)C)cc1 ZINC000100998824 554551797 /nfs/dbraw/zinc/55/17/97/554551797.db2.gz SDQRCAROWDCJKU-GDLZYMKVSA-N 1 0 602.820 6.172 40 30 KKEBRO COc1ccccc1C(=O)[C@H]1[C@H](C(=O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN12 ZINC000103527128 571361728 /nfs/dbraw/zinc/36/17/28/571361728.db2.gz AGJPJWCLXWTMGS-AXXJGTDDSA-N 1 0 581.628 5.579 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104249324 571377803 /nfs/dbraw/zinc/37/78/03/571377803.db2.gz VDGWSEQOSWLXPQ-WLFXDIPCSA-N 1 0 610.765 11.761 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104249347 571377802 /nfs/dbraw/zinc/37/78/02/571377802.db2.gz VDGWSEQOSWLXPQ-JOCIVYRRSA-N 1 0 610.765 11.761 40 30 KKEBRO CC[N+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000104307406 571378832 /nfs/dbraw/zinc/37/88/32/571378832.db2.gz JOXLPFKVQUAPFD-GLHCMQJLSA-N 1 0 514.300 6.813 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319928 571379144 /nfs/dbraw/zinc/37/91/44/571379144.db2.gz USZFQAJGYJWIBO-PMERELPUSA-N 1 0 512.576 9.032 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918688 571444983 /nfs/dbraw/zinc/44/49/83/571444983.db2.gz SWIPWMRPXBNGGV-YULKOTPRSA-N 1 0 643.913 6.499 40 30 KKEBRO CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(CCC#N)[NH+](C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1 ZINC000150351024 571462163 /nfs/dbraw/zinc/46/21/63/571462163.db2.gz LSDFSGTYWIKLOI-JYQXRUAGSA-N 1 0 751.869 7.911 40 30 KKEBRO O=[N+](C(=CN(O)c1c(Br)cc(F)cc1Br)c1ccccc1)c1c(Br)cc(F)cc1Br ZINC000150393304 571474990 /nfs/dbraw/zinc/47/49/90/571474990.db2.gz SBSAOBMEUTUNGK-HSAJNLHDSA-N 1 0 667.924 7.559 40 30 KKEBRO C#CCCCC(=O)N1C[C@H](OP(OCCC#N)[NH+](C(C)C)C(C)C)C[C@H]1COC(c1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000205999563 571572377 /nfs/dbraw/zinc/57/23/77/571572377.db2.gz UPFVVGORIQTMAL-DVKWQIRNSA-N 1 0 637.758 6.875 40 30 KKEBRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329004307 572149014 /nfs/dbraw/zinc/14/90/14/572149014.db2.gz KRDNNJFOARMPGB-UHFFFAOYSA-N 1 0 567.456 6.031 40 30 KKEBRO C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000253589666 572300556 /nfs/dbraw/zinc/30/05/56/572300556.db2.gz QVGBTFSFWBDYCG-BXRPUXOBSA-N 1 0 522.463 5.333 40 30 KKEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccc(C)cc1 ZINC000254397675 572302495 /nfs/dbraw/zinc/30/24/95/572302495.db2.gz AWQIGYHSXMJKPC-ZOVOHDQASA-N 1 0 634.777 5.565 40 30 KKEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccc(C)cc1 ZINC000254397671 572302537 /nfs/dbraw/zinc/30/25/37/572302537.db2.gz AWQIGYHSXMJKPC-IQYJFXPJSA-N 1 0 634.777 5.565 40 30 KKEBRO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)OCCC[NH+](C)C)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000254522254 572302913 /nfs/dbraw/zinc/30/29/13/572302913.db2.gz RNPBHZVWPYLUBY-HXXJMGCLSA-N 1 0 597.881 7.394 40 30 KKEBRO CCCCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@]12O ZINC000257198665 572306022 /nfs/dbraw/zinc/30/60/22/572306022.db2.gz FQJYFXFWPUOPTA-TYIUTOAHSA-N 1 0 571.843 6.689 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000408702540 1071447247 /nfs/dbraw/zinc/44/72/47/1071447247.db2.gz IVQMKIKIJKQYOT-QCENPCRXSA-N 1 0 524.702 5.675 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(SC2=N[C@@H](c3ccc(C)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N ZINC000409337789 1072491057 /nfs/dbraw/zinc/49/10/57/1072491057.db2.gz VTZFGEOVKKFGQI-SANMLTNESA-N 1 0 526.666 5.003 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(SC2=N[C@H](c3ccc(C)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N ZINC000409337788 1072491171 /nfs/dbraw/zinc/49/11/71/1072491171.db2.gz VTZFGEOVKKFGQI-AREMUKBSSA-N 1 0 526.666 5.003 40 30 KKEBRO CC1(C)COCCC[C@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612833 1073172418 /nfs/dbraw/zinc/17/24/18/1073172418.db2.gz MJZSAHJOQHOMFY-KCHLEUMXSA-N 1 0 545.715 5.238 40 30 KKEBRO C(=C\c1ccnc2ccccc12)\c1ccc(N/C=[NH+]\c2ccc(/C=C\c3ccnc4ccccc34)cc2)cc1 ZINC000004774607 552481481 /nfs/dbraw/zinc/48/14/81/552481481.db2.gz NYWLOIFNDMKLCD-VULZFCBJSA-N 1 0 502.621 8.896 40 30 KKEBRO C=CCCCCCCCCCCCCCC1=NCC[N+]1(CCO)C[C@@H](O)COc1cc(Cl)c(Cl)c(Cl)c1 ZINC000005640153 552505753 /nfs/dbraw/zinc/50/57/53/552505753.db2.gz PVXLWHZOPOILJO-CPPKSAKYSA-N 1 0 577.057 7.865 40 30 KKEBRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000016227760 553557536 /nfs/dbraw/zinc/55/75/36/553557536.db2.gz QVGBTFSFWBDYCG-JRRDHXDJSA-N 1 0 522.463 5.333 40 30 KKEBRO C(=C/c1ccnc2ccccc12)\c1ccc(/[NH+]=C\Nc2ccc(/C=C\c3ccnc4ccccc34)cc2)cc1 ZINC000017062639 553587531 /nfs/dbraw/zinc/58/75/31/553587531.db2.gz NYWLOIFNDMKLCD-CKOAPEAFSA-N 1 0 502.621 8.896 40 30 KKEBRO COc1ccc([C@]2(CCNC(=O)CO/N=C3\C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000085902334 553691413 /nfs/dbraw/zinc/69/14/13/553691413.db2.gz HYHFNIUSIBDVRR-FSZGDFPSSA-N 1 0 619.891 6.496 40 30 KKEBRO OCCO[P+]1(OCCO)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1 ZINC000095550807 553704102 /nfs/dbraw/zinc/70/41/02/553704102.db2.gz LIGNNKKDLZRIPV-UHFFFAOYSA-N 1 0 765.830 7.347 40 30 KKEBRO CC1(c2ccccc2)CC(/C(=N/OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)c2cc3ccccc3o2)C1 ZINC000033697265 553968961 /nfs/dbraw/zinc/96/89/61/553968961.db2.gz DRCAIOYBHBCFAY-FTVMYSSQSA-N 1 0 523.677 5.705 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164548 554038125 /nfs/dbraw/zinc/03/81/25/554038125.db2.gz OKAMJZXHCSRQAF-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(F)c1 ZINC000035164663 554038294 /nfs/dbraw/zinc/03/82/94/554038294.db2.gz PJYMCXZAMDJLER-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1 ZINC000035164637 554038297 /nfs/dbraw/zinc/03/82/97/554038297.db2.gz CDNDJVOFMRRTSM-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(O)c1 ZINC000035164695 554038302 /nfs/dbraw/zinc/03/83/02/554038302.db2.gz AKZPGIURIMTTDS-VWLOTQADSA-N 1 0 509.603 5.171 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000035164659 554038310 /nfs/dbraw/zinc/03/83/10/554038310.db2.gz IJMBZVYZCREUPA-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000059090993 554374402 /nfs/dbraw/zinc/37/44/02/554374402.db2.gz STIQNOYDVKASSJ-HHHXNRCGSA-N 1 0 543.104 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000059091061 554374511 /nfs/dbraw/zinc/37/45/11/554374511.db2.gz RMUVGTNGZIPPKR-RUZDIDTESA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(Br)c1 ZINC000059091046 554374550 /nfs/dbraw/zinc/37/45/50/554374550.db2.gz IAQVHYFTXJZJBH-VWLOTQADSA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1 ZINC000059091048 554374558 /nfs/dbraw/zinc/37/45/58/554374558.db2.gz IZRGWWAACKHIJV-AREMUKBSSA-N 1 0 541.530 6.628 40 30 KKEBRO COc1ccc(/C=N\c2cccc(C3=[NH+]N(c4ccccc4)[C@H](c4ccc(Br)cc4)C3)c2)cc1 ZINC000100710094 554453271 /nfs/dbraw/zinc/45/32/71/554453271.db2.gz AIKLOCPDGOFHGR-YKQTVREQSA-N 1 0 510.435 7.564 40 30 KKEBRO CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c(=O)c(CC[NH+]3CCC(c4noc5cc(F)ccc54)CC3)c(C)nc21 ZINC000068151119 554538342 /nfs/dbraw/zinc/53/83/42/554538342.db2.gz VOMKSBFLAZZBOW-UUWRZZSWSA-N 1 0 664.907 9.114 40 30 in-man KKEBRO C[S+]=C(c1ccc(N(c2ccccc2)c2ccccc2)s1)c1ccc(N(c2ccccc2)c2ccccc2)s1 ZINC000101002285 554552601 /nfs/dbraw/zinc/55/26/01/554552601.db2.gz SYGUDTJSKZCXEF-UHFFFAOYSA-N 1 0 559.805 11.041 40 30 KKEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000102561953 554968328 /nfs/dbraw/zinc/96/83/28/554968328.db2.gz RAVOYPXVSCOMGZ-UHFFFAOYSA-N 1 0 517.335 8.184 40 30 KKEBRO CCCCCCCCCCCCC1=NCC[N+]1(CCO)C[C@@H](O)COc1cc(Cl)c(Cl)cc1Cl ZINC000104205675 571376852 /nfs/dbraw/zinc/37/68/52/571376852.db2.gz JKVNTXBPEOZAOM-UBIBJYAGSA-N 1 0 536.992 6.919 40 30 KKEBRO CCCCCCCCC[NH+](CCCCCCCCC)C[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365100 571379502 /nfs/dbraw/zinc/37/95/02/571379502.db2.gz ZBDQPDNIRAORGD-UUWRZZSWSA-N 1 0 568.684 10.592 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365109 571379546 /nfs/dbraw/zinc/37/95/46/571379546.db2.gz CHPDVMLPVWJCRZ-PSXMRANNSA-N 1 0 596.738 11.372 40 30 KKEBRO C=CCC1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H]([NH+]6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000118913724 571443720 /nfs/dbraw/zinc/44/37/20/571443720.db2.gz CEDZLLMWRJJKJJ-OOJCLDBCSA-N 1 0 527.790 5.995 40 30 KKEBRO CN(C)c1ccc2c(c1)[nH+]c1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000150362525 571464031 /nfs/dbraw/zinc/46/40/31/571464031.db2.gz OWUSRYPHBSRSED-URIRMXJKSA-N 1 0 697.898 5.734 40 30 KKEBRO O=[N+](C(=CN(O)c1c(Br)cc(F)cc1Br)c1cc(N2CCOCC2)cc2nonc21)c1c(Br)cc(F)cc1Br ZINC000150416002 571485633 /nfs/dbraw/zinc/48/56/33/571485633.db2.gz SPFARUMEEZDHGH-IOULOBRHSA-N 1 0 795.027 6.932 40 30 KKEBRO C[NH+](C)[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000201631195 571569316 /nfs/dbraw/zinc/56/93/16/571569316.db2.gz DKYNEOPFAVUOTD-UHFFFAOYSA-N 1 0 549.341 7.153 40 30 KKEBRO C=C(C)COc1ccc2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1C ZINC000208216245 571573515 /nfs/dbraw/zinc/57/35/15/571573515.db2.gz IPIOTAVIZLPDBG-IYAVOVPUSA-N 1 0 516.682 5.329 40 30 KKEBRO C[NH+](C)CCCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329047141 572150946 /nfs/dbraw/zinc/15/09/46/572150946.db2.gz UEWUAFAWQAAFCT-UHFFFAOYSA-N 1 0 517.449 5.151 40 30 KKEBRO C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000253589672 572300649 /nfs/dbraw/zinc/30/06/49/572300649.db2.gz QVGBTFSFWBDYCG-WKLANFOOSA-N 1 0 522.463 5.333 40 30 KKEBRO CCCC[C@H](CC)COC1=CC(=O)C(=C2NC(c3ccc(OC)cc3)=[NH+]C(=C3C=CC(OC[C@@H](CC)CCCC)=CC3=O)N2)C=C1 ZINC000100736010 1069698242 /nfs/dbraw/zinc/69/82/42/1069698242.db2.gz LCULPNBYCKULDR-JGECDZGRSA-N 1 0 627.826 7.569 40 30 in-vitro KKEBRO CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)S/C1=N\c1ccc(Br)c(Cl)c1 ZINC000409006270 1071626145 /nfs/dbraw/zinc/62/61/45/1071626145.db2.gz ZUEQTKJIVXKKIG-LFKZPAMNSA-N 1 0 564.893 5.386 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCC4)cc3s2)c1C#N ZINC000408750192 1071678777 /nfs/dbraw/zinc/67/87/77/1071678777.db2.gz LKVHSXVYAPNDHM-UHFFFAOYSA-N 1 0 542.690 5.230 40 30 KKEBRO COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc([NH+]=CN(C)C)[n-]c4=O)CC2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC001560409988 1073195740 /nfs/dbraw/zinc/19/57/40/1073195740.db2.gz BCHXJNBSDNHFJF-LXMUJZGKSA-N 1 0 823.912 7.891 40 30 KKEBRO C[NH+](C)CCC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1 ZINC000008653369 553108093 /nfs/dbraw/zinc/10/80/93/553108093.db2.gz FXGBGJLQKQQDAF-BUOZRGFLSA-N 1 0 512.264 6.130 40 30 KKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 ZINC000011582512 553339044 /nfs/dbraw/zinc/33/90/44/553339044.db2.gz CLZVNQOVXJMEBJ-XXCLASABSA-N 1 0 511.727 5.937 40 30 KKEBRO CC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000012524044 553383201 /nfs/dbraw/zinc/38/32/01/553383201.db2.gz JFGUHUCVEXVHBV-GKPLWNPISA-N 1 0 505.018 5.851 40 30 KKEBRO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@H]3C[C@H]12 ZINC000070665825 553597152 /nfs/dbraw/zinc/59/71/52/553597152.db2.gz BOEKFXVBTLFYPT-HOUZGCFJSA-N 1 0 501.840 9.152 40 30 KKEBRO CC1(c2ccccc2)CC(/C(=N/OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c2cc3ccccc3o2)C1 ZINC000033697262 553968886 /nfs/dbraw/zinc/96/88/86/553968886.db2.gz DRCAIOYBHBCFAY-AWGRYYOISA-N 1 0 523.677 5.705 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1Cl ZINC000035164540 554037782 /nfs/dbraw/zinc/03/77/82/554037782.db2.gz DTPNTIJVILFQAB-RUZDIDTESA-N 1 0 517.497 6.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000035164611 554037994 /nfs/dbraw/zinc/03/79/94/554037994.db2.gz XXWYWXYKJZHGDU-NDEPHWFRSA-N 1 0 538.685 5.583 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164582 554038043 /nfs/dbraw/zinc/03/80/43/554038043.db2.gz VABVJEHJWBFASD-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164546 554038027 /nfs/dbraw/zinc/03/80/27/554038027.db2.gz RVDHCDKALRCYIF-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000035164578 554038046 /nfs/dbraw/zinc/03/80/46/554038046.db2.gz AIJGSVDVSGCROS-SANMLTNESA-N 1 0 513.078 6.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1 ZINC000035164574 554038058 /nfs/dbraw/zinc/03/80/58/554038058.db2.gz KQVOQDNMEKISHP-MHZLTWQESA-N 1 0 508.659 5.574 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000035164590 554038097 /nfs/dbraw/zinc/03/80/97/554038097.db2.gz UBGMWXBVNVOUGI-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000035164679 554038296 /nfs/dbraw/zinc/03/82/96/554038296.db2.gz CCRZXWOPCBMIJA-MHZLTWQESA-N 1 0 537.657 5.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000035164665 554038304 /nfs/dbraw/zinc/03/83/04/554038304.db2.gz ZJFALNQIGWKABK-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1F ZINC000035164777 554038500 /nfs/dbraw/zinc/03/85/00/554038500.db2.gz YAMSAWODGPFHRQ-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000035164723 554038579 /nfs/dbraw/zinc/03/85/79/554038579.db2.gz GHUBADRGSMFJSZ-MHZLTWQESA-N 1 0 526.649 5.714 40 30 KKEBRO CN(C)c1ccc(C(Nc2ccc(Br)cc2)=[NH+]C(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000036618033 554226258 /nfs/dbraw/zinc/22/62/58/554226258.db2.gz XOLWYURLNOQHGJ-UHFFFAOYSA-N 1 0 512.495 7.228 40 30 KKEBRO O[C@@H](C[NH2+]Cc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100238899 554259659 /nfs/dbraw/zinc/25/96/59/554259659.db2.gz GUIKQUJMAFJGMC-NSHDSACASA-N 1 0 595.318 5.866 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000059091023 554374403 /nfs/dbraw/zinc/37/44/03/554374403.db2.gz JGLQXGHAUIOSBQ-HHHXNRCGSA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000059090990 554374411 /nfs/dbraw/zinc/37/44/11/554374411.db2.gz SGAHTVQSXWAUIE-VWLOTQADSA-N 1 0 561.948 6.973 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1OC ZINC000059091055 554374570 /nfs/dbraw/zinc/37/45/70/554374570.db2.gz YQTBQVVIVRKXTD-AREMUKBSSA-N 1 0 557.529 6.328 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Br)cc1 ZINC000059091103 554374815 /nfs/dbraw/zinc/37/48/15/554374815.db2.gz YQEODNDLYWHSQT-VWLOTQADSA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000059091119 554374892 /nfs/dbraw/zinc/37/48/92/554374892.db2.gz DRLOLQSJOIKDKK-VWLOTQADSA-N 1 0 562.494 6.772 40 30 KKEBRO CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)[NH2+]N(c4ccc(C)cc4)[C@@H]3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000059662893 554421064 /nfs/dbraw/zinc/42/10/64/554421064.db2.gz AWQIGYHSXMJKPC-DAVJFKPVSA-N 1 0 634.777 5.565 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12 ZINC000100675978 554443647 /nfs/dbraw/zinc/44/36/47/554443647.db2.gz SLQHKJOFQBGWKI-YTTGMZPUSA-N 1 0 557.650 10.265 40 30 KKEBRO CCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc(Nc2ccccc2)[n+]1-c1ccccc1 ZINC000100928550 554525584 /nfs/dbraw/zinc/52/55/84/554525584.db2.gz MEHQBLPYLPWVHJ-UHFFFAOYSA-N 1 0 550.855 10.912 40 30 KKEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccc(C)cc1 ZINC000100998630 554551481 /nfs/dbraw/zinc/55/14/81/554551481.db2.gz AWQIGYHSXMJKPC-DUPIGMSJSA-N 1 0 634.777 5.565 40 30 KKEBRO CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000102429966 554926842 /nfs/dbraw/zinc/92/68/42/554926842.db2.gz YPFJCUONMDWADO-UHFFFAOYSA-N 1 0 507.655 6.318 40 30 KKEBRO C=CC[N@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103000955 555200983 /nfs/dbraw/zinc/20/09/83/555200983.db2.gz SOOCNOSNEVGYEV-PPHPCMLKSA-N 1 0 537.741 6.202 40 30 KKEBRO CCCCCCCCCCCCCCCC(=O)Nc1cccc2c[n+](CC(=O)c3ccc(NC(=O)CCC(=O)OC)cc3)ccc21 ZINC000104099327 571373738 /nfs/dbraw/zinc/37/37/38/571373738.db2.gz DGFADXSKNZJWQP-UHFFFAOYSA-O 1 0 630.850 8.322 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104249332 571377794 /nfs/dbraw/zinc/37/77/94/571377794.db2.gz VDGWSEQOSWLXPQ-RZFQCGOMSA-N 1 0 610.765 11.761 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000104249880 571377938 /nfs/dbraw/zinc/37/79/38/571377938.db2.gz WXTXCLGHSPBKLL-DIPNUNPCSA-N 1 0 544.868 10.519 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319370 571379127 /nfs/dbraw/zinc/37/91/27/571379127.db2.gz GLSYTRIJHPBNFG-XJFCNFDWSA-N 1 0 526.603 9.420 40 30 KKEBRO CCCCCCCCC[NH+](CCCCCCCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319425 571379148 /nfs/dbraw/zinc/37/91/48/571379148.db2.gz LCDDYIXOKRDWEQ-MUUNZHRXSA-N 1 0 580.695 11.130 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(O)c(OC)c2)C(C(=O)c2ccc(Br)cc2)=C(O)[C@@H]1O ZINC000112010339 571433590 /nfs/dbraw/zinc/43/35/90/571433590.db2.gz BNOTZWSAAKIEFC-UHSQPCAPSA-N 1 0 575.544 5.826 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)[C@@H]1O ZINC000112009871 571433608 /nfs/dbraw/zinc/43/36/08/571433608.db2.gz HKSFGJUOQOQSNP-NAKRPHOHSA-N 1 0 540.617 5.165 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccccc6)C[C@@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918729 571444881 /nfs/dbraw/zinc/44/48/81/571444881.db2.gz ACCZPKBWXZLDOB-AFOAHIJGSA-N 1 0 613.887 6.491 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921231 571446248 /nfs/dbraw/zinc/44/62/48/571446248.db2.gz ACCZPKBWXZLDOB-VBJLDDPMSA-N 1 0 613.887 6.491 40 30 KKEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000252550582 572263444 /nfs/dbraw/zinc/26/34/44/572263444.db2.gz STZYTFJPGGDRJD-MPVDROMLSA-N 1 0 517.776 5.251 40 30 KKEBRO CCON=C(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCC[NH+]1CCN(CC)CC1)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000222407282 1071180412 /nfs/dbraw/zinc/18/04/12/1071180412.db2.gz LOGMWNPVFMFQGJ-SEBMTOOBSA-N 1 0 581.765 5.659 40 30 KKEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547138747 1073180852 /nfs/dbraw/zinc/18/08/52/1073180852.db2.gz RATUPLXBSVHMMC-YVSZPLGMSA-N 1 0 683.267 6.369 40 30 KKEBRO COc1ccc(C(OCC2=C(OP(OCCC#N)[NH+](C(C)C)C(C)C)CC(n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC001560410053 1073195831 /nfs/dbraw/zinc/19/58/31/1073195831.db2.gz YZRSDXGGJBTKHQ-UHFFFAOYSA-N 1 0 741.802 7.545 40 30 KKEBRO C=CCCCCCCCCCCCCCC1=NCC[N+]1(CCO)C[C@H](O)COc1cc(Cl)c(Cl)c(Cl)c1 ZINC000005640151 552505699 /nfs/dbraw/zinc/50/56/99/552505699.db2.gz PVXLWHZOPOILJO-MKRZTQLASA-N 1 0 577.057 7.865 40 30 KKEBRO CC(C)(C)N=C(CCN1CC[NH+](CCC(=NC(C)(C)C)Nc2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000005663123 552506013 /nfs/dbraw/zinc/50/60/13/552506013.db2.gz WYHDPFDUJOBKOK-UHFFFAOYSA-N 1 0 580.734 5.437 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008695263 553121175 /nfs/dbraw/zinc/12/11/75/553121175.db2.gz XSOOWIFWRSQLSU-VWLOTQADSA-N 1 0 551.942 7.517 40 30 KKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000070687323 553606758 /nfs/dbraw/zinc/60/67/58/553606758.db2.gz PFHSYTOKTREZFF-MKAVIGQASA-N 1 0 561.694 6.353 40 30 KKEBRO OC(C=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)[NH2+]Nc1ccccc1)(C(F)(F)Cl)C(F)(F)Cl ZINC000073258171 553652293 /nfs/dbraw/zinc/65/22/93/553652293.db2.gz YGJBAUZJHAEPOR-UHFFFAOYSA-N 1 0 546.069 6.023 40 30 KKEBRO C=C(c1ccc(C(=c2ccc(=C(C3=[NH+]C(=C(C4=NCC=C4)c4ccc(C#N)cc4)C=C3)c3ccc(C#N)cc3)[nH]2)c2ccc(C#N)cc2)[nH]1)c1ccc(C#N)cc1 ZINC000095100381 553698723 /nfs/dbraw/zinc/69/87/23/553698723.db2.gz PLYPREHWRKWPAB-SXRXECNJSA-N 1 0 730.835 7.770 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000025181335 553805240 /nfs/dbraw/zinc/80/52/40/553805240.db2.gz CCHUUMFMDYSKIE-RUZDIDTESA-N 1 0 517.497 6.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181372 553805317 /nfs/dbraw/zinc/80/53/17/553805317.db2.gz PGKCLAUCPLJYJD-MUUNZHRXSA-N 1 0 539.160 7.508 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164499 554037786 /nfs/dbraw/zinc/03/77/86/554037786.db2.gz MURDEYFOUHSKRB-SANMLTNESA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164493 554037799 /nfs/dbraw/zinc/03/77/99/554037799.db2.gz ROSINBQCRBUSMJ-AREMUKBSSA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000035164606 554038021 /nfs/dbraw/zinc/03/80/21/554038021.db2.gz HQIUSTLDXWPEAF-LJAQVGFWSA-N 1 0 534.741 6.863 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1 ZINC000035164572 554038034 /nfs/dbraw/zinc/03/80/34/554038034.db2.gz KQVOQDNMEKISHP-HHHXNRCGSA-N 1 0 508.659 5.574 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(OC)c1 ZINC000035164641 554038291 /nfs/dbraw/zinc/03/82/91/554038291.db2.gz RNEJFIAQZWZJAR-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000035164619 554038330 /nfs/dbraw/zinc/03/83/30/554038330.db2.gz ZWHZINHZOKTRGX-MHZLTWQESA-N 1 0 536.669 5.352 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(F)c1 ZINC000035164787 554038788 /nfs/dbraw/zinc/03/87/88/554038788.db2.gz VTPVNEXLOYKDFL-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035164823 554038800 /nfs/dbraw/zinc/03/88/00/554038800.db2.gz NTYNBQMTXYSUHQ-VWLOTQADSA-N 1 0 511.594 5.605 40 30 KKEBRO O[C@H](C[NH2+]Cc1ccccc1)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100238873 554259686 /nfs/dbraw/zinc/25/96/86/554259686.db2.gz GFXCFMCAMAKGAX-GFCCVEGCSA-N 1 0 527.321 5.283 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000059090992 554374395 /nfs/dbraw/zinc/37/43/95/554374395.db2.gz CQFXNUVMODYGHD-MHZLTWQESA-N 1 0 543.104 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000059090997 554374432 /nfs/dbraw/zinc/37/44/32/554374432.db2.gz ZWUAYMUOBFSBMJ-SANMLTNESA-N 1 0 547.523 6.873 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(OC)c1 ZINC000059091053 554374540 /nfs/dbraw/zinc/37/45/40/554374540.db2.gz YHSOQVMCWWYFSG-AREMUKBSSA-N 1 0 557.529 6.328 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000059091029 554374554 /nfs/dbraw/zinc/37/45/54/554374554.db2.gz KRNZPZIDCJGLNP-MHZLTWQESA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000059091078 554374832 /nfs/dbraw/zinc/37/48/32/554374832.db2.gz KUDXPXTWLDJYJR-VWLOTQADSA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 ZINC000059091070 554374861 /nfs/dbraw/zinc/37/48/61/554374861.db2.gz XMMBYROUHHSKBK-VWLOTQADSA-N 1 0 545.493 6.459 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1ccc2nc3c(cc2c1)CCCC3 ZINC000100675552 554443734 /nfs/dbraw/zinc/44/37/34/554443734.db2.gz OPGYXDSUFHOSIS-DHUJRADRSA-N 1 0 522.862 9.730 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc21 ZINC000100676432 554443970 /nfs/dbraw/zinc/44/39/70/554443970.db2.gz VFBDZLUJIZZOQY-UUWRZZSWSA-N 1 0 518.786 8.967 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000100690984 554450089 /nfs/dbraw/zinc/45/00/89/554450089.db2.gz ODVCPJAFIDBPCC-BHVANESWSA-N 1 0 517.842 10.481 40 30 KKEBRO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101214713 554680748 /nfs/dbraw/zinc/68/07/48/554680748.db2.gz HXHDFVNQQZTBLP-UHFFFAOYSA-N 1 0 581.742 5.690 40 30 KKEBRO CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000101215324 554681116 /nfs/dbraw/zinc/68/11/16/554681116.db2.gz KKGLBOXKTDTGID-UHFFFAOYSA-N 1 0 603.748 5.946 40 30 KKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@H]3C[C@H]12 ZINC000102806118 555073267 /nfs/dbraw/zinc/07/32/67/555073267.db2.gz BOEKFXVBTLFYPT-FXSJFDGGSA-N 1 0 501.840 9.152 40 30 KKEBRO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529719 571361788 /nfs/dbraw/zinc/36/17/88/571361788.db2.gz FPOKNBYMXHWUTN-XKEBTDTJSA-N 1 0 581.628 5.579 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365114 571379510 /nfs/dbraw/zinc/37/95/10/571379510.db2.gz IADHGQWVWDXOFN-PMERELPUSA-N 1 0 608.749 11.910 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(Br)cc2)C(C(=O)c2ccc(C)cc2)=C(O)[C@@H]1O ZINC000112009705 571433615 /nfs/dbraw/zinc/43/36/15/571433615.db2.gz FJOIKWMIYNVPJH-UHSQPCAPSA-N 1 0 543.546 6.420 40 30 KKEBRO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000118921281 571446306 /nfs/dbraw/zinc/44/63/06/571446306.db2.gz HYHFNIUSIBDVRR-DZPCLRPVSA-N 1 0 619.891 6.496 40 30 KKEBRO CN1c2ccc3ccccc3c2C(C)(C)C1=CC=C1C=C(C=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)CCC1 ZINC000205997407 571572159 /nfs/dbraw/zinc/57/21/59/571572159.db2.gz ZTTZEICHJHLFGY-UHFFFAOYSA-N 1 0 746.972 10.441 40 30 KKEBRO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@H]2CC[N@+]1(Cc1c3ccccc3cc3ccccc31)C[C@@H]2C=C ZINC000245189404 572201312 /nfs/dbraw/zinc/20/13/12/572201312.db2.gz FMZHUVRPDSGQIP-USMQALFPSA-N 1 0 525.716 8.396 40 30 KKEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O ZINC000252550580 572263416 /nfs/dbraw/zinc/26/34/16/572263416.db2.gz STZYTFJPGGDRJD-LLBHZNKCSA-N 1 0 517.776 5.251 40 30 KKEBRO C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253589669 572300621 /nfs/dbraw/zinc/30/06/21/572300621.db2.gz QVGBTFSFWBDYCG-OBJQTQNQSA-N 1 0 522.463 5.333 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000408702397 1071447866 /nfs/dbraw/zinc/44/78/66/1071447866.db2.gz BNOTZWSAAKIEFC-GGXMVOPNSA-N 1 0 575.544 5.826 40 30 KKEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(N4C(=O)c5c(c(Br)c(Br)c(Br)c5Br)C4=O)cc3s2)c1C#N ZINC000408750600 1071674890 /nfs/dbraw/zinc/67/48/90/1071674890.db2.gz PEUIWYUZITZCLX-UHFFFAOYSA-N 1 0 787.151 7.593 40 30 KKEBRO CCCCCCCCCCCC[C@](C#N)(CCC[N@H+](C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000008214376 552984331 /nfs/dbraw/zinc/98/43/31/552984331.db2.gz BGCVNLXQFOHWMO-PSXMRANNSA-N 1 0 580.854 8.748 40 30 in-man KKEBRO CCCCCCCCCCCC[C@](C#N)(CCC[N@H+](C)CCc1cccc(OC)c1)c1cccc(OC)c1 ZINC000008214358 552984364 /nfs/dbraw/zinc/98/43/64/552984364.db2.gz PHFDAOXXIZOUIX-UUWRZZSWSA-N 1 0 520.802 8.731 40 30 investigational KKEBRO COc1cc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OC(=O)c1cccnc1 ZINC000015906755 553540544 /nfs/dbraw/zinc/54/05/44/553540544.db2.gz VXMAUGZHYLCJRR-STKMKYKTSA-N 1 0 506.606 5.051 40 30 KKEBRO C[C@H]1C[C@@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000070698020 553613593 /nfs/dbraw/zinc/61/35/93/553613593.db2.gz DUWJWUDMHJCAJI-BHLMFIMHSA-N 1 0 589.865 6.487 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000025181883 553805546 /nfs/dbraw/zinc/80/55/46/553805546.db2.gz HNXJBOAFANWQFI-MHZLTWQESA-N 1 0 526.649 5.801 40 30 KKEBRO C=CC[N+]1=C(SCC(=O)c2ccc(Br)cc2)N(CC(=O)c2ccccc2)C(=Cc2ccc(OC)cc2)C1=O ZINC000097971288 553962366 /nfs/dbraw/zinc/96/23/66/553962366.db2.gz VSQSKVBMWCNSMK-NLRVBDNBSA-N 1 0 590.519 5.694 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164495 554037810 /nfs/dbraw/zinc/03/78/10/554037810.db2.gz ROSINBQCRBUSMJ-SANMLTNESA-N 1 0 507.631 5.774 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000035164554 554038015 /nfs/dbraw/zinc/03/80/15/554038015.db2.gz RCJZUEBTQCKRAN-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000035164613 554038074 /nfs/dbraw/zinc/03/80/74/554038074.db2.gz SHZMNENCTITXPH-MUUNZHRXSA-N 1 0 538.685 5.583 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1ccc(Br)c2ccccc21 ZINC000100311993 554301228 /nfs/dbraw/zinc/30/12/28/554301228.db2.gz ZDNZPJMFSOAJBS-YTTGMZPUSA-N 1 0 546.678 10.219 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000059090989 554374414 /nfs/dbraw/zinc/37/44/14/554374414.db2.gz SGAHTVQSXWAUIE-RUZDIDTESA-N 1 0 561.948 6.973 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000059091020 554374437 /nfs/dbraw/zinc/37/44/37/554374437.db2.gz AWUBMYNWRNGWDB-VWLOTQADSA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1 ZINC000059091054 554374467 /nfs/dbraw/zinc/37/44/67/554374467.db2.gz YHSOQVMCWWYFSG-SANMLTNESA-N 1 0 557.529 6.328 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000059091052 554374481 /nfs/dbraw/zinc/37/44/81/554374481.db2.gz YPOVGJCNOKWOAP-SANMLTNESA-N 1 0 557.529 6.328 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000059091062 554374500 /nfs/dbraw/zinc/37/45/00/554374500.db2.gz RMUVGTNGZIPPKR-VWLOTQADSA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Br)cc1 ZINC000059091101 554374867 /nfs/dbraw/zinc/37/48/67/554374867.db2.gz YQEODNDLYWHSQT-RUZDIDTESA-N 1 0 572.500 6.228 40 30 KKEBRO CC[NH+](CC)c1ccc(N[C@H]2C=C(NC(C)=O)C(=O)C=C2NC(=O)COc2ccc(CC(C)(C)C)cc2CC(C)(C)C)cc1 ZINC000100998826 554551774 /nfs/dbraw/zinc/55/17/74/554551774.db2.gz SDQRCAROWDCJKU-LJAQVGFWSA-N 1 0 602.820 6.172 40 30 KKEBRO C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)o3)cc2)C1 ZINC000101215088 554680990 /nfs/dbraw/zinc/68/09/90/554680990.db2.gz ZMJGHODREGCIKD-RUZDIDTESA-N 1 0 581.742 5.545 40 30 KKEBRO CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102942322 555170516 /nfs/dbraw/zinc/17/05/16/555170516.db2.gz CBKBUCQPNNTPRX-JJNGWGCYSA-N 1 0 545.005 6.055 40 30 KKEBRO Clc1ccc(/C=N/CCCN2CC[NH+](CCC/N=C/c3ccc(Cl)cc3Cl)CC2)c(Cl)c1 ZINC000104067845 571372175 /nfs/dbraw/zinc/37/21/75/571372175.db2.gz WLVVYJWJRUBEGS-YAGSLNJISA-N 1 0 514.328 6.236 40 30 KKEBRO CC(C)(C)C1=CC(=NS(=O)(=O)c2ccccc2)C(=N[N+]#N)C(Cl)=C1NS(=O)(=O)c1ccccc1 ZINC000104184932 571376175 /nfs/dbraw/zinc/37/61/75/571376175.db2.gz RFQRBLDJUUIPGX-AIPLHGNWSA-N 1 0 518.020 5.393 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319373 571379113 /nfs/dbraw/zinc/37/91/13/571379113.db2.gz GLSYTRIJHPBNFG-QXNWPYRLSA-N 1 0 526.603 9.420 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319413 571379123 /nfs/dbraw/zinc/37/91/23/571379123.db2.gz NKCKUGWRAMLUEQ-UTONBFNKSA-N 1 0 554.657 10.200 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365080 571379563 /nfs/dbraw/zinc/37/95/63/571379563.db2.gz WBKYNLMGASNJPB-UHFFFAOYSA-N 1 0 538.614 9.961 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365089 571379576 /nfs/dbraw/zinc/37/95/76/571379576.db2.gz LGIBAWFTSRASSX-JGCGQSQUSA-N 1 0 540.630 9.812 40 30 KKEBRO O[C@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000150345256 571459812 /nfs/dbraw/zinc/45/98/12/571459812.db2.gz ZMWSSTOYXRKPCX-JTQLQIEISA-N 1 0 633.289 7.172 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000408702539 1071447157 /nfs/dbraw/zinc/44/71/57/1071447157.db2.gz IVQMKIKIJKQYOT-GRKNLSHJSA-N 1 0 524.702 5.675 40 30 KKEBRO OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC[NH2+]1 ZINC001560411770 1073196625 /nfs/dbraw/zinc/19/66/25/1073196625.db2.gz ZBIMUSBWSLEUBZ-UHFFFAOYSA-N 1 0 524.325 6.913 40 30 KKEBRO O=C(C[n+]1nc(COc2ccc(Cl)cc2Cl)n2c1CCCCC2)c1ccc(Br)cc1 ZINC000002684313 552156344 /nfs/dbraw/zinc/15/63/44/552156344.db2.gz CPFKPXDYRIHACX-UHFFFAOYSA-N 1 0 510.239 5.428 40 30 KKEBRO C[NH+](C)CCC(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1 ZINC000008653370 553108088 /nfs/dbraw/zinc/10/80/88/553108088.db2.gz FXGBGJLQKQQDAF-XFQWXJFMSA-N 1 0 512.264 6.130 40 30 KKEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000070687397 553606692 /nfs/dbraw/zinc/60/66/92/553606692.db2.gz YFSJFJGUSDZTSP-ZMDLVJRQSA-N 1 0 535.128 5.574 40 30 KKEBRO CCCCCCCCCCCC[C@@](C#N)(CCC[N@H+](C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000072266910 553646904 /nfs/dbraw/zinc/64/69/04/553646904.db2.gz BGCVNLXQFOHWMO-BHVANESWSA-N 1 0 580.854 8.748 40 30 in-man KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1Cl ZINC000035164652 554038289 /nfs/dbraw/zinc/03/82/89/554038289.db2.gz HAHGZLNBMHLKMJ-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(F)c1 ZINC000035164785 554038571 /nfs/dbraw/zinc/03/85/71/554038571.db2.gz VTPVNEXLOYKDFL-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1OC ZINC000035164765 554038561 /nfs/dbraw/zinc/03/85/61/554038561.db2.gz LFOAJNOLXNQXHO-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(O)cc1 ZINC000035164828 554038786 /nfs/dbraw/zinc/03/87/86/554038786.db2.gz QOBSFRFQQPZZBO-RUZDIDTESA-N 1 0 509.603 5.171 40 30 KKEBRO [NH3+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100237480 554259051 /nfs/dbraw/zinc/25/90/51/554259051.db2.gz HLPPIVCJSJCNKU-VKHMYHEASA-N 1 0 543.164 5.341 40 30 KKEBRO [NH3+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100237481 554259058 /nfs/dbraw/zinc/25/90/58/554259058.db2.gz HLPPIVCJSJCNKU-GSVOUGTGSA-N 1 0 543.164 5.341 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc(OC)ccc1OC ZINC000059091028 554374517 /nfs/dbraw/zinc/37/45/17/554374517.db2.gz KRNZPZIDCJGLNP-HHHXNRCGSA-N 1 0 553.656 5.483 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)cc1 ZINC000059091051 554374532 /nfs/dbraw/zinc/37/45/32/554374532.db2.gz YPOVGJCNOKWOAP-AREMUKBSSA-N 1 0 557.529 6.328 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000059091034 554374566 /nfs/dbraw/zinc/37/45/66/554374566.db2.gz PZXTYMISTHEFFO-RUZDIDTESA-N 1 0 562.494 6.772 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000059091081 554374874 /nfs/dbraw/zinc/37/48/74/554374874.db2.gz NYGIIQXYXNTITJ-VWLOTQADSA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000059091079 554374902 /nfs/dbraw/zinc/37/49/02/554374902.db2.gz NYGIIQXYXNTITJ-RUZDIDTESA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(Br)c1 ZINC000059091154 554374996 /nfs/dbraw/zinc/37/49/96/554374996.db2.gz OVSLGIXDCXYKDQ-VWLOTQADSA-N 1 0 572.500 6.228 40 30 KKEBRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@](C)(=O)OCC[N+](C)(C)C)NC(C)=O ZINC000100503870 554406984 /nfs/dbraw/zinc/40/69/84/554406984.db2.gz ZTKIXZZCGMSKDV-RWHCBRIBSA-O 1 0 505.701 5.672 40 30 KKEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccc(C)cc1 ZINC000059662885 554421101 /nfs/dbraw/zinc/42/11/01/554421101.db2.gz AWQIGYHSXMJKPC-MQIMYYGYSA-N 1 0 634.777 5.565 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1ccc2nc3c(cc2c1)CCCC3 ZINC000100675554 554443751 /nfs/dbraw/zinc/44/37/51/554443751.db2.gz OPGYXDSUFHOSIS-PGUFJCEWSA-N 1 0 522.862 9.730 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc21 ZINC000100676430 554443973 /nfs/dbraw/zinc/44/39/73/554443973.db2.gz VFBDZLUJIZZOQY-UMSFTDKQSA-N 1 0 518.786 8.967 40 30 KKEBRO Cc1ccc2ccccc2c1C[NH+]1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000100919391 554520790 /nfs/dbraw/zinc/52/07/90/554520790.db2.gz SUXJTGCDYNTESW-UHFFFAOYSA-N 1 0 570.140 7.696 40 30 KKEBRO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101215203 554680985 /nfs/dbraw/zinc/68/09/85/554680985.db2.gz JASGYCBKDJYOLC-UHFFFAOYSA-N 1 0 615.759 5.872 40 30 KKEBRO COc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103528384 571361764 /nfs/dbraw/zinc/36/17/64/571361764.db2.gz ACOPNLVBXTWJQM-LRXFEKEMSA-N 1 0 581.628 5.579 40 30 KKEBRO CC(C)(C)C1=CC(=NS(=O)(=O)c2ccccc2)C(=N[N+]#N)C(Cl)=C1NS(=O)(=O)c1ccccc1 ZINC000104184928 571376212 /nfs/dbraw/zinc/37/62/12/571376212.db2.gz RFQRBLDJUUIPGX-RTFWVXEWSA-N 1 0 518.020 5.393 40 30 KKEBRO CC[N+]1(C)CC[C@](O)(/C=C\c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000104307399 571378824 /nfs/dbraw/zinc/37/88/24/571378824.db2.gz JOXLPFKVQUAPFD-BNTPHAMWSA-N 1 0 514.300 6.813 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000104319430 571379136 /nfs/dbraw/zinc/37/91/36/571379136.db2.gz UMSVIHWNUWEUAJ-BHVANESWSA-N 1 0 552.287 11.263 40 30 KKEBRO CCCCCCCCC[NH+](CCCCCCCCC)C[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365094 571379499 /nfs/dbraw/zinc/37/94/99/571379499.db2.gz ZBDQPDNIRAORGD-UMSFTDKQSA-N 1 0 568.684 10.592 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921229 571446319 /nfs/dbraw/zinc/44/63/19/571446319.db2.gz SWIPWMRPXBNGGV-XCIKPULHSA-N 1 0 643.913 6.499 40 30 KKEBRO C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](/N=C/c6ccccc6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12 ZINC000118936352 571447909 /nfs/dbraw/zinc/44/79/09/571447909.db2.gz OGVVMTHUBVIIOA-BSYLPWKPSA-N 1 0 534.785 6.170 40 30 KKEBRO CN(C)c1ccc2c(c1)[nH+]c1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000150362520 571464037 /nfs/dbraw/zinc/46/40/37/571464037.db2.gz OWUSRYPHBSRSED-OKIAKNLUSA-N 1 0 697.898 5.734 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000408702488 1071447969 /nfs/dbraw/zinc/44/79/69/1071447969.db2.gz FJOIKWMIYNVPJH-LITSAYRRSA-N 1 0 543.546 6.420 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000408702484 1071448112 /nfs/dbraw/zinc/44/81/12/1071448112.db2.gz FJOIKWMIYNVPJH-GGXMVOPNSA-N 1 0 543.546 6.420 40 30 KKEBRO Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(C)n1-c1cc[nH+]cc1 ZINC000409290117 1071902558 /nfs/dbraw/zinc/90/25/58/1071902558.db2.gz KDSLYUSGFVOZLI-UHFFFAOYSA-N 1 0 538.405 6.257 40 30 KKEBRO COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3cc[nH+]cc3)c2C)cc1C(C)C ZINC000409304175 1072044423 /nfs/dbraw/zinc/04/44/23/1072044423.db2.gz KKFKINDLZUSXCD-UHFFFAOYSA-N 1 0 505.622 6.189 40 30 KKEBRO O=C(Cn1cc[n+](C[C@H](OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1 ZINC000001581743 551684943 /nfs/dbraw/zinc/68/49/43/551684943.db2.gz BHXRHLZSAINIQS-SANMLTNESA-N 1 0 553.268 7.369 40 30 in-man KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008695324 553121357 /nfs/dbraw/zinc/12/13/57/553121357.db2.gz BVMLSHABDMQTOM-RUZDIDTESA-N 1 0 596.393 7.627 40 30 KKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccccc21 ZINC000011582510 553339105 /nfs/dbraw/zinc/33/91/05/553339105.db2.gz CLZVNQOVXJMEBJ-DGFSMTLRSA-N 1 0 511.727 5.937 40 30 KKEBRO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000070698027 553613575 /nfs/dbraw/zinc/61/35/75/553613575.db2.gz DUWJWUDMHJCAJI-IVAPRVLESA-N 1 0 589.865 6.487 40 30 KKEBRO C[C@@H]1C[C@@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000070698017 553613582 /nfs/dbraw/zinc/61/35/82/553613582.db2.gz DUWJWUDMHJCAJI-ZNNCPDMRSA-N 1 0 589.865 6.487 40 30 KKEBRO CCCCCCC[C@H](C)c1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1 ZINC000072266895 553646580 /nfs/dbraw/zinc/64/65/80/553646580.db2.gz UDQAWRWPAGUCRX-DQEYMECFSA-N 1 0 511.791 8.923 40 30 in-man KKEBRO CCCCCCC[C@@H](C)c1cc(OC(=O)CCC[NH+](CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1 ZINC000072266894 553646584 /nfs/dbraw/zinc/64/65/84/553646584.db2.gz UDQAWRWPAGUCRX-LOSJGSFVSA-N 1 0 511.791 8.923 40 30 in-man KKEBRO COc1ccc([C@]2(CCNC(=O)CO/N=C3\C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000085902338 553691404 /nfs/dbraw/zinc/69/14/04/553691404.db2.gz HYHFNIUSIBDVRR-JYWGACSHSA-N 1 0 619.891 6.496 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000025181326 553805236 /nfs/dbraw/zinc/80/52/36/553805236.db2.gz CCHUUMFMDYSKIE-VWLOTQADSA-N 1 0 517.497 6.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000035164565 554038006 /nfs/dbraw/zinc/03/80/06/554038006.db2.gz NZEPBTKHQZSSKA-AREMUKBSSA-N 1 0 529.077 5.925 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000035164617 554038119 /nfs/dbraw/zinc/03/81/19/554038119.db2.gz ZWHZINHZOKTRGX-HHHXNRCGSA-N 1 0 536.669 5.352 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000035164650 554038320 /nfs/dbraw/zinc/03/83/20/554038320.db2.gz JTVXSXHIFKRGIU-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1OC ZINC000035164644 554038332 /nfs/dbraw/zinc/03/83/32/554038332.db2.gz VPOYOZUQFUHSNA-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1 ZINC000035164750 554038492 /nfs/dbraw/zinc/03/84/92/554038492.db2.gz RQNRKUOGRHCQKU-RUZDIDTESA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(OC)cc1 ZINC000035164758 554038565 /nfs/dbraw/zinc/03/85/65/554038565.db2.gz PPQDBRBCADNZHN-AREMUKBSSA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(OC)c1 ZINC000035164748 554038575 /nfs/dbraw/zinc/03/85/75/554038575.db2.gz OXTORVAWHDDKDR-SANMLTNESA-N 1 0 523.630 5.474 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035164817 554038790 /nfs/dbraw/zinc/03/87/90/554038790.db2.gz FPVVJVSCSAKYCW-RUZDIDTESA-N 1 0 511.594 5.605 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(OCC)cc1 ZINC000035164793 554038799 /nfs/dbraw/zinc/03/87/99/554038799.db2.gz YHRPYKDYTLUKEF-HHHXNRCGSA-N 1 0 537.657 5.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000059091012 554374405 /nfs/dbraw/zinc/37/44/05/554374405.db2.gz WRQCUFUFMMZMLB-VWLOTQADSA-N 1 0 538.601 5.374 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000059091057 554374476 /nfs/dbraw/zinc/37/44/76/554374476.db2.gz IQTZNDIQZDXRII-RUZDIDTESA-N 1 0 561.948 6.973 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000059091030 554374496 /nfs/dbraw/zinc/37/44/96/554374496.db2.gz HDERTXVKZATHHG-AREMUKBSSA-N 1 0 551.640 5.252 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(Br)c1 ZINC000059091045 554374507 /nfs/dbraw/zinc/37/45/07/554374507.db2.gz IAQVHYFTXJZJBH-RUZDIDTESA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1 ZINC000059091075 554374858 /nfs/dbraw/zinc/37/48/58/554374858.db2.gz MRJCCSAMRUGUFN-VWLOTQADSA-N 1 0 545.493 6.459 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(OC)cc1OC ZINC000059091097 554374887 /nfs/dbraw/zinc/37/48/87/554374887.db2.gz MNUMRHJVOKQLJL-MHZLTWQESA-N 1 0 553.656 5.483 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccc(OC)cc2)nc2cc(Cl)ccc21 ZINC000100676454 554443955 /nfs/dbraw/zinc/44/39/55/554443955.db2.gz IMURMHKTFOHKIE-UUWRZZSWSA-N 1 0 553.231 9.620 40 30 KKEBRO O=C(N1CC[N@@H+]2CCC[C@H]2C1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000103549725 555443040 /nfs/dbraw/zinc/44/30/40/555443040.db2.gz UPARLCATMBKQTO-OVYXKVPISA-N 1 0 604.257 5.166 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)C[C@H](OC(C)=O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000104150690 571375483 /nfs/dbraw/zinc/37/54/83/571375483.db2.gz XDYMXTQMKVYQCF-YTTGMZPUSA-N 1 0 554.613 9.603 40 30 KKEBRO CCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC(=N)NC(=[NH2+])NCCCCCCCCCC)cc1 ZINC000104183607 571376221 /nfs/dbraw/zinc/37/62/21/571376221.db2.gz BKCCYHOYUJOTTN-UHFFFAOYSA-N 1 0 593.923 8.234 40 30 KKEBRO CCCCCCC[NH+](CCCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319376 571379122 /nfs/dbraw/zinc/37/91/22/571379122.db2.gz GLSYTRIJHPBNFG-WBBHLRKXSA-N 1 0 526.603 9.420 40 30 KKEBRO CCCCCCCCCCCC[NH2+]C[C@@H](O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000104321295 571379134 /nfs/dbraw/zinc/37/91/34/571379134.db2.gz HWDRYBZBTASIQF-MUUNZHRXSA-N 1 0 501.542 8.753 40 30 KKEBRO CCCCCCCCCC[NH+](CCCCCCCCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104365120 571379535 /nfs/dbraw/zinc/37/95/35/571379535.db2.gz IADHGQWVWDXOFN-SSEXGKCCSA-N 1 0 608.749 11.910 40 30 KKEBRO CCCCCCCCC[NH+](CCCCCCCCC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000104363722 571379574 /nfs/dbraw/zinc/37/95/74/571379574.db2.gz GMRHORAKOIVXCM-UMSFTDKQSA-N 1 0 524.233 10.483 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918686 571444896 /nfs/dbraw/zinc/44/48/96/571444896.db2.gz SWIPWMRPXBNGGV-FHDVCXFESA-N 1 0 643.913 6.499 40 30 KKEBRO C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](/N=C\c7ccccc7O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 ZINC000118936349 571447923 /nfs/dbraw/zinc/44/79/23/571447923.db2.gz OGVVMTHUBVIIOA-STHCZROWSA-N 1 0 534.785 6.170 40 30 KKEBRO CN1c2ccccc2C(C)(C)C1=CC=C1C=C(C=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)CCC1 ZINC000205997359 571572179 /nfs/dbraw/zinc/57/21/79/571572179.db2.gz QPQDKHRHGUWXPD-UHFFFAOYSA-N 1 0 646.852 8.135 40 30 KKEBRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+][C@@H](C)c1ccccc1)C1=CCOC1=O ZINC000226313234 572135828 /nfs/dbraw/zinc/13/58/28/572135828.db2.gz JULIWOLIFLDVRD-YXEURBLHSA-N 1 0 537.697 5.463 40 30 KKEBRO CN1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)sc2C1 ZINC000408582955 572265102 /nfs/dbraw/zinc/26/51/02/572265102.db2.gz PYKLKULYUNPNRB-UHFFFAOYSA-N 1 0 656.429 6.382 40 30 KKEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(N(C)C)cc1)N[C@H]1C2=C(C)[NH2+]N1c1ccc(C)cc1 ZINC000254397673 572302522 /nfs/dbraw/zinc/30/25/22/572302522.db2.gz AWQIGYHSXMJKPC-XKMPLAOKSA-N 1 0 634.777 5.565 40 30 KKEBRO Cc1cccc(-[n+]2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nn(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)c1 ZINC000097971292 1069692078 /nfs/dbraw/zinc/69/20/78/1069692078.db2.gz SPQJBMIDBZRGTK-UHFFFAOYSA-O 1 0 741.335 9.425 40 30 KKEBRO N[n+]1c(-c2ccc(Cl)cc2)nn(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000097971296 1069692146 /nfs/dbraw/zinc/69/21/46/1069692146.db2.gz YIDXIEAAZDJUTN-UHFFFAOYSA-O 1 0 700.670 7.495 40 30 KKEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547138303 1073176217 /nfs/dbraw/zinc/17/62/17/1073176217.db2.gz GNOUIRPTNDVAJH-HONJXVLYSA-N 1 0 681.182 5.375 40 30 KKEBRO OC1(CC#CC[N+]2(Cc3ccccc3Cl)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000001902451 551731502 /nfs/dbraw/zinc/73/15/02/551731502.db2.gz JQYUFEUVWGYAJH-XLYAUNJQSA-N 1 0 505.081 7.154 40 30 KKEBRO O=C(Cn1cc[n+](C[C@@H](OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1 ZINC000004213334 552449454 /nfs/dbraw/zinc/44/94/54/552449454.db2.gz BHXRHLZSAINIQS-AREMUKBSSA-N 1 0 553.268 7.369 40 30 in-man KKEBRO CCC(=O)C(CC[NH+]1CCC(N2c3ccccc3[C@H](CCC#N)C2=O)CC1)(c1ccccc1)c1ccccc1 ZINC000005954558 552516675 /nfs/dbraw/zinc/51/66/75/552516675.db2.gz APTBROYJIPBUOM-PMERELPUSA-N 1 0 519.689 6.240 40 30 KKEBRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCc2ccc(OCc3ccccc3)c(OC)c2)C(C)C)cc1OC ZINC000022056211 553724782 /nfs/dbraw/zinc/72/47/82/553724782.db2.gz PWIBBBJJFPZJFC-MGBGTMOVSA-N 1 0 530.709 6.663 40 30 in-vitro KKEBRO COc1ccc([C@](C#N)(CCC[N@H+](C)CCc2ccc(OCc3ccccc3)c(OC)c2)C(C)C)cc1OC ZINC000022056206 553724793 /nfs/dbraw/zinc/72/47/93/553724793.db2.gz PWIBBBJJFPZJFC-XIFFEERXSA-N 1 0 530.709 6.663 40 30 in-vitro KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000025181142 553805305 /nfs/dbraw/zinc/80/53/05/553805305.db2.gz WISMQVAZTCHMQU-GDLZYMKVSA-N 1 0 504.715 6.989 40 30 KKEBRO O=[N+](C(=CN(O)c1c(Br)cc(F)cc1Br)c1cc2nonc2c(N2CCOCC2)c1)c1c(Br)cc(F)cc1Br ZINC000097965925 553906070 /nfs/dbraw/zinc/90/60/70/553906070.db2.gz MKWPTJKDDZCNAP-IOULOBRHSA-N 1 0 795.027 6.932 40 30 KKEBRO COc1ccc(/N=C2/S/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)N2CC[NH+](C(C)C)C(C)C)cc1 ZINC000033719109 553970156 /nfs/dbraw/zinc/97/01/56/553970156.db2.gz SHAYDXQABNIKMK-FAYIEMACSA-N 1 0 505.606 6.437 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1Cl ZINC000035164542 554037770 /nfs/dbraw/zinc/03/77/70/554037770.db2.gz DTPNTIJVILFQAB-VWLOTQADSA-N 1 0 517.497 6.864 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000035164561 554038038 /nfs/dbraw/zinc/03/80/38/554038038.db2.gz NEJBHSJWIVSISJ-MUUNZHRXSA-N 1 0 525.133 7.334 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1Cl ZINC000035164654 554038290 /nfs/dbraw/zinc/03/82/90/554038290.db2.gz HAHGZLNBMHLKMJ-VWLOTQADSA-N 1 0 528.049 6.119 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000035164727 554038482 /nfs/dbraw/zinc/03/84/82/554038482.db2.gz ZJGOQSQCKZFNKP-MHZLTWQESA-N 1 0 510.650 6.095 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000035164718 554038523 /nfs/dbraw/zinc/03/85/23/554038523.db2.gz LOXRXJGCWYNIRO-MUUNZHRXSA-N 1 0 508.678 6.820 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000035164704 554038558 /nfs/dbraw/zinc/03/85/58/554038558.db2.gz UVWCNXSOHGKKIK-VWLOTQADSA-N 1 0 527.503 6.320 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(O)cc1 ZINC000035164831 554038830 /nfs/dbraw/zinc/03/88/30/554038830.db2.gz QOBSFRFQQPZZBO-VWLOTQADSA-N 1 0 509.603 5.171 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000059090996 554374428 /nfs/dbraw/zinc/37/44/28/554374428.db2.gz ZWUAYMUOBFSBMJ-AREMUKBSSA-N 1 0 547.523 6.873 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000059091037 554374489 /nfs/dbraw/zinc/37/44/89/554374489.db2.gz RCLOHKSMQZNAKR-MHZLTWQESA-N 1 0 553.656 5.570 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000059091063 554374492 /nfs/dbraw/zinc/37/44/92/554374492.db2.gz GLSUKGSGEWSYBQ-RUZDIDTESA-N 1 0 572.500 6.228 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000059091036 554374573 /nfs/dbraw/zinc/37/45/73/554374573.db2.gz RCLOHKSMQZNAKR-HHHXNRCGSA-N 1 0 553.656 5.570 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(OC)cc1OC ZINC000059091095 554374877 /nfs/dbraw/zinc/37/48/77/554374877.db2.gz MNUMRHJVOKQLJL-HHHXNRCGSA-N 1 0 553.656 5.483 40 30 KKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000100690987 554450172 /nfs/dbraw/zinc/45/01/72/554450172.db2.gz ODVCPJAFIDBPCC-PSXMRANNSA-N 1 0 517.842 10.481 40 30 KKEBRO CCCCCCCCCCCCN1c2ccccc2S/C1=C\C=C\c1sc2ccccc2[n+]1CCCCCCCCCCCC ZINC000100726006 554456927 /nfs/dbraw/zinc/45/69/27/554456927.db2.gz KSIBTXQTAYKZFR-UHFFFAOYSA-N 1 0 646.087 13.498 40 30 KKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000102568222 554970077 /nfs/dbraw/zinc/97/00/77/554970077.db2.gz GYXKUOSPRVTJSP-UHFFFAOYSA-N 1 0 503.308 7.794 40 30 KKEBRO O=C1CC[C@]2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000034633836 562039395 /nfs/dbraw/zinc/03/93/95/562039395.db2.gz YHOXIEXEPIIKMD-XIFFEERXSA-N 1 0 528.092 6.969 40 30 KKEBRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000139390891 562832482 /nfs/dbraw/zinc/83/24/82/562832482.db2.gz IIQBCCXHYIEQTC-SEMUBUJISA-N 1 0 564.599 7.197 40 30 KKEBRO COc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN12 ZINC000103527134 571361752 /nfs/dbraw/zinc/36/17/52/571361752.db2.gz AGJPJWCLXWTMGS-XMFJDCMESA-N 1 0 581.628 5.579 40 30 KKEBRO CCCCCCCCCCCCN1C(C)=CS/C1=C\C=C/c1scc(C)[n+]1CCCCCCCCCCCC ZINC000104198271 571376712 /nfs/dbraw/zinc/37/67/12/571376712.db2.gz PUWIGXCJGNRXGC-UHFFFAOYSA-N 1 0 574.021 11.951 40 30 KKEBRO CC[N+]1(C)CC[C@](O)(/C=C\c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000104307403 571378855 /nfs/dbraw/zinc/37/88/55/571378855.db2.gz JOXLPFKVQUAPFD-PWWUVTFESA-N 1 0 514.300 6.813 40 30 KKEBRO CCCCCCCCC[NH+](CCCCCCCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000104319422 571379145 /nfs/dbraw/zinc/37/91/45/571379145.db2.gz LCDDYIXOKRDWEQ-NDEPHWFRSA-N 1 0 580.695 11.130 40 30 KKEBRO CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000112009874 571433626 /nfs/dbraw/zinc/43/36/26/571433626.db2.gz HKSFGJUOQOQSNP-LSYYVWMOSA-N 1 0 540.617 5.165 40 30 KKEBRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918732 571444937 /nfs/dbraw/zinc/44/49/37/571444937.db2.gz ACCZPKBWXZLDOB-RXLBMGBPSA-N 1 0 613.887 6.491 40 30 KKEBRO C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](/N=C\c6ccccc6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12 ZINC000118936351 571447932 /nfs/dbraw/zinc/44/79/32/571447932.db2.gz OGVVMTHUBVIIOA-UQDMTCSXSA-N 1 0 534.785 6.170 40 30 KKEBRO [NH3+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000150344762 571459485 /nfs/dbraw/zinc/45/94/85/571459485.db2.gz AQYLTQSEGXHIGM-GSVOUGTGSA-N 1 0 643.178 6.611 40 30 KKEBRO O[C@@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000150345257 571459846 /nfs/dbraw/zinc/45/98/46/571459846.db2.gz YQQRUTREFWWQSX-SNVBAGLBSA-N 1 0 733.303 8.443 40 30 KKEBRO CN(C)c1ccc2c(c1)[nH+]c1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000150362516 571464001 /nfs/dbraw/zinc/46/40/01/571464001.db2.gz JYRZNFYQWHJSJA-XLDSXSOBSA-N 1 0 695.882 5.942 40 30 KKEBRO C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253589667 572300543 /nfs/dbraw/zinc/30/05/43/572300543.db2.gz QVGBTFSFWBDYCG-NPBPBAIISA-N 1 0 522.463 5.333 40 30 KKEBRO