smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[C@@H]1C[N@H+](CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000012049050 562959006 /nfs/dbraw/zinc/95/90/06/562959006.db2.gz FJJKTGJZVQQJJV-LMSSTIIKSA-N 1 2 487.600 3.998 1 0 JHAFLO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000012049050 562959008 /nfs/dbraw/zinc/95/90/08/562959008.db2.gz FJJKTGJZVQQJJV-LMSSTIIKSA-N 1 2 487.600 3.998 1 0 JHAFLO C=CC(=O)Nc1nc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013806972 562995279 /nfs/dbraw/zinc/99/52/79/562995279.db2.gz WUTKDVWWIGSHGA-UHFFFAOYSA-N 1 2 486.935 3.787 1 0 JHAFLO CCN1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026376382 563026300 /nfs/dbraw/zinc/02/63/00/563026300.db2.gz NYGVMFLFMGJQCG-ZCYQVOJMSA-N 1 2 454.565 3.917 1 0 JHAFLO CCOc1cc(C[NH+]2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)ccc1Cl ZINC000028861881 563083180 /nfs/dbraw/zinc/08/31/80/563083180.db2.gz WAQMOZNGKRFENV-UHFFFAOYSA-N 1 2 450.988 3.537 1 0 JHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccccc4C)cc[nH]c3=O)[nH]c21 ZINC000028893826 563085508 /nfs/dbraw/zinc/08/55/08/563085508.db2.gz AYLHXJRATOSMBP-IBGZPJMESA-N 1 2 454.534 3.736 1 0 JHAFLO O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCOCCO)c1 ZINC000028951809 563087298 /nfs/dbraw/zinc/08/72/98/563087298.db2.gz IDFVXZZDQOMMGE-UHFFFAOYSA-N 1 2 486.475 3.688 1 0 JHAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3[nH+]ccn32)CC1 ZINC000029055801 563093571 /nfs/dbraw/zinc/09/35/71/563093571.db2.gz MCADOPJNHIZYNE-UHFFFAOYSA-N 1 2 482.993 3.654 1 0 JHAFLO Cc1cn2c(cccc2N2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH+]1 ZINC000029055664 563093596 /nfs/dbraw/zinc/09/35/96/563093596.db2.gz NVDGQRUDJQYTLE-UHFFFAOYSA-N 1 2 497.020 3.962 1 0 JHAFLO C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000034267917 563112804 /nfs/dbraw/zinc/11/28/04/563112804.db2.gz PLZLWFJFOYDFBB-NGMULXAESA-N 1 2 489.660 3.956 1 0 JHAFLO CC(C)=CCOCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349097 563126512 /nfs/dbraw/zinc/12/65/12/563126512.db2.gz LUSGQYPAKJPYRG-UHFFFAOYSA-N 1 2 467.595 3.806 1 0 JHAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000036382409 563128056 /nfs/dbraw/zinc/12/80/56/563128056.db2.gz XBJLHNFERKTSDR-QFIPXVFZSA-N 1 2 458.566 3.549 3 0 JHAFLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386428 563128661 /nfs/dbraw/zinc/12/86/61/563128661.db2.gz CXNCNICLULKONP-CBUXHAPBSA-N 1 2 472.516 3.523 3 0 JHAFLO COc1cc(OC)c2c(c1)n(C)c(-c1ccc(N3CCN(c4cccc[nH+]4)CC3)c(N)c1)cc2=O ZINC000040423534 563142491 /nfs/dbraw/zinc/14/24/91/563142491.db2.gz AFOLKMLPZHPMRS-UHFFFAOYSA-N 1 2 471.561 3.527 1 0 JHAFLO CNC(=O)c1cnc(N2CC[NH+](C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1 ZINC000045244947 563181437 /nfs/dbraw/zinc/18/14/37/563181437.db2.gz NPUSBVULRVXZBZ-UHFFFAOYSA-N 1 2 462.425 3.535 1 0 JHAFLO C[NH+]1CCN(CC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2C(=O)c2ccccc2)CC1 ZINC000045349029 563191555 /nfs/dbraw/zinc/19/15/55/563191555.db2.gz VYMHIEJMPWXTEV-UHFFFAOYSA-N 1 2 484.600 3.675 1 0 JHAFLO C=CC(=O)Nc1nc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Cc1ccc(F)c(Cl)c1 ZINC000045506308 563196466 /nfs/dbraw/zinc/19/64/66/563196466.db2.gz QTECWEWNSUDGNT-UHFFFAOYSA-N 1 2 485.947 3.634 1 0 JHAFLO O=S(=O)(Nc1ccc2c(c1)CC[N@@H+](Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1 ZINC000049000336 563197151 /nfs/dbraw/zinc/19/71/51/563197151.db2.gz OSRBIQHRPHNLEN-UHFFFAOYSA-N 1 2 465.604 3.935 1 0 JHAFLO O=S(=O)(Nc1ccc2c(c1)CC[N@H+](Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1 ZINC000049000336 563197152 /nfs/dbraw/zinc/19/71/52/563197152.db2.gz OSRBIQHRPHNLEN-UHFFFAOYSA-N 1 2 465.604 3.935 1 0 JHAFLO C[C@@H]1C[N@H+](CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000145481306 581094884 /nfs/dbraw/zinc/09/48/84/581094884.db2.gz ZDTHFYADKAQRCA-XMSQKQJNSA-N 1 2 497.583 3.668 1 0 JHAFLO C[C@@H]1C[N@@H+](CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000145481306 581094885 /nfs/dbraw/zinc/09/48/85/581094885.db2.gz ZDTHFYADKAQRCA-XMSQKQJNSA-N 1 2 497.583 3.668 1 0 JHAFLO CN(c1[nH+]cccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758742 562989048 /nfs/dbraw/zinc/98/90/48/562989048.db2.gz LBKLPWXCROFAEP-UHFFFAOYSA-N 1 2 498.653 3.886 1 0 JHAFLO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)on2)CCO3)CC1 ZINC000019745685 563015177 /nfs/dbraw/zinc/01/51/77/563015177.db2.gz IQLKARNLGKSNKL-UHFFFAOYSA-N 1 2 490.560 3.651 1 0 JHAFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4OC)CC3(C)C)CC2)c1 ZINC000026161897 563022922 /nfs/dbraw/zinc/02/29/22/563022922.db2.gz ZUBLBEFIRDAKJE-SANMLTNESA-N 1 2 451.611 3.882 1 0 JHAFLO COc1cc2nc(N(C)CCCCCCCN(C)C(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027628134 563047517 /nfs/dbraw/zinc/04/75/17/563047517.db2.gz UDTWXACAZONAFI-UHFFFAOYSA-N 1 2 455.559 3.981 1 0 JHAFLO CC(C)(C)c1ccc(CN2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000028572375 563071320 /nfs/dbraw/zinc/07/13/20/563071320.db2.gz RJZVLRJSJAUFFU-SANMLTNESA-N 1 2 469.580 3.559 1 0 JHAFLO C[C@]12CC3CC(NC(=O)c4cn(CC[NH+]5CCOCC5)c5ccccc5c4=O)(C1)C[C@@](C)(C3)C2 ZINC000028864389 563083525 /nfs/dbraw/zinc/08/35/25/563083525.db2.gz SODJPVXVSBHQAM-ZBZKZAQZSA-N 1 2 463.622 3.813 1 0 JHAFLO O=C(c1ccc(-n2cc[nH+]c2)cc1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1 ZINC000028956024 563088265 /nfs/dbraw/zinc/08/82/65/563088265.db2.gz BSKSLLKGZHNTRG-OQRGYWNNSA-N 1 2 477.011 3.640 1 0 JHAFLO COc1ccc(NS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000029124821 563094493 /nfs/dbraw/zinc/09/44/93/563094493.db2.gz OXYJPIGOTKUOGP-IYBDPMFKSA-N 1 2 458.609 3.806 1 0 JHAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NCC(=O)N4CCCCC4)nc3)c2cc1OC ZINC000034643268 563114348 /nfs/dbraw/zinc/11/43/48/563114348.db2.gz RGPBGCXXERGXLD-UHFFFAOYSA-N 1 2 465.510 3.573 1 0 JHAFLO CC[C@@H](C)Sc1ccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000036386553 563128909 /nfs/dbraw/zinc/12/89/09/563128909.db2.gz OQCUFGCZPKRHNI-FCSXJNPASA-N 1 2 466.603 3.607 3 0 JHAFLO COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cnn(-c3ccccc3)c1)CCO2 ZINC000055054130 563205946 /nfs/dbraw/zinc/20/59/46/563205946.db2.gz LBQSEWDQAZIYAA-VWLOTQADSA-N 1 2 460.578 3.794 1 0 JHAFLO COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)C[N@H+](Cc1cnn(-c3ccccc3)c1)CCO2 ZINC000055054130 563205947 /nfs/dbraw/zinc/20/59/47/563205947.db2.gz LBQSEWDQAZIYAA-VWLOTQADSA-N 1 2 460.578 3.794 1 0 JHAFLO O=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CC[NH+]3CCCC3)cc2s1 ZINC000059258518 563209013 /nfs/dbraw/zinc/20/90/13/563209013.db2.gz PFSHLJFZCGSPSM-UHFFFAOYSA-N 1 2 493.010 3.781 1 0 JHAFLO COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)c1OC ZINC000013820617 562997494 /nfs/dbraw/zinc/99/74/94/562997494.db2.gz JPFKUHKRYXOWGK-OAHLLOKOSA-N 1 2 467.335 3.705 1 0 JHAFLO COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccc(F)cc2)c1OC ZINC000013820617 562997496 /nfs/dbraw/zinc/99/74/96/562997496.db2.gz JPFKUHKRYXOWGK-OAHLLOKOSA-N 1 2 467.335 3.705 1 0 JHAFLO Fc1ccc([C@@H]2C[C@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000022940839 563019711 /nfs/dbraw/zinc/01/97/11/563019711.db2.gz PBFXTDGYIRQFSK-UPVQGACJSA-N 1 2 456.606 3.739 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4cccc(F)c4)CC3)[C@@H]1CO2 ZINC000026742934 563034732 /nfs/dbraw/zinc/03/47/32/563034732.db2.gz JCJVFLLBDXJJPW-QJOHKBMMSA-N 1 2 481.568 3.676 1 0 JHAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCN2C(=O)CSc3ccccc32)CC1 ZINC000027978699 563053488 /nfs/dbraw/zinc/05/34/88/563053488.db2.gz GXUKUASABKZQLA-UHFFFAOYSA-N 1 2 481.618 3.576 1 0 JHAFLO CC(C)(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cc[n+]([O-])cc1 ZINC000027993187 563054029 /nfs/dbraw/zinc/05/40/29/563054029.db2.gz CUKMHZPBCAGUGH-VWLOTQADSA-N 1 2 477.008 3.678 1 0 JHAFLO CCOC(=O)N1CCC(C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027995525 563054105 /nfs/dbraw/zinc/05/41/05/563054105.db2.gz MEALARIZCXOGHL-VWLOTQADSA-N 1 2 497.039 3.936 1 0 JHAFLO CNC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027994772 563054107 /nfs/dbraw/zinc/05/41/07/563054107.db2.gz VSCLPVCMHBLNNY-SIBVEZHUSA-N 1 2 496.055 3.509 1 0 JHAFLO CCOC(=O)N1CCC(C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027995521 563054112 /nfs/dbraw/zinc/05/41/12/563054112.db2.gz MEALARIZCXOGHL-RUZDIDTESA-N 1 2 497.039 3.936 1 0 JHAFLO Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c1CC(=O)NCc1cc[nH+]c(N)c1 ZINC000028570198 563070700 /nfs/dbraw/zinc/07/07/00/563070700.db2.gz RXPVADHBCMNBEO-UHFFFAOYSA-N 1 2 495.388 3.644 1 0 JHAFLO COc1cccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)c1 ZINC000028703543 563074965 /nfs/dbraw/zinc/07/49/65/563074965.db2.gz PQCIBFPSJBDHRR-NRFANRHFSA-N 1 2 456.506 3.566 1 0 JHAFLO O=C(C[C@@H]1CCCCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc(OC(F)(F)F)cc1 ZINC000035274939 563119798 /nfs/dbraw/zinc/11/97/98/563119798.db2.gz MPMCKFDENKJOQC-KRWDZBQOSA-N 1 2 460.460 3.626 1 0 JHAFLO COc1cccc(Nc2cc(Nc3cccc(C(=O)NCCCn4cc[nH+]c4)c3)nc(N)n2)c1 ZINC000039301505 563136647 /nfs/dbraw/zinc/13/66/47/563136647.db2.gz NDLXLLGQHLDDTE-UHFFFAOYSA-N 1 2 458.526 3.571 1 0 JHAFLO Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000040952779 563160087 /nfs/dbraw/zinc/16/00/87/563160087.db2.gz WJCJFQKMZVAYOX-UHFFFAOYSA-N 1 2 499.036 3.731 1 0 JHAFLO O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCCn2cc[nH+]c2)c2ccccc12 ZINC000043021460 563165059 /nfs/dbraw/zinc/16/50/59/563165059.db2.gz INUBHWSBTITUPW-UHFFFAOYSA-N 1 2 450.502 3.693 1 0 JHAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@H](NC(=O)OCc4ccccc4)[C@H](F)C3)c2c1 ZINC000045302278 563186300 /nfs/dbraw/zinc/18/63/00/563186300.db2.gz SBMZGCBFQFEYMO-VJBWXMMDSA-N 1 2 471.504 3.755 1 0 JHAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@H](NC(=O)OCc4ccccc4)[C@H](F)C3)c2c1 ZINC000045302278 563186301 /nfs/dbraw/zinc/18/63/01/563186301.db2.gz SBMZGCBFQFEYMO-VJBWXMMDSA-N 1 2 471.504 3.755 1 0 JHAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccco2)cc1 ZINC000061921152 563210900 /nfs/dbraw/zinc/21/09/00/563210900.db2.gz TUISTAGURKJWNA-HTAPYJJXSA-N 1 2 483.615 3.760 3 0 JHAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccco2)cc1 ZINC000061921152 563210901 /nfs/dbraw/zinc/21/09/01/563210901.db2.gz TUISTAGURKJWNA-HTAPYJJXSA-N 1 2 483.615 3.760 3 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813370 562996009 /nfs/dbraw/zinc/99/60/09/562996009.db2.gz YDXZCFLYIHUBSR-FQEVSTJZSA-N 1 2 475.412 3.565 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000013813370 562996011 /nfs/dbraw/zinc/99/60/11/562996011.db2.gz YDXZCFLYIHUBSR-FQEVSTJZSA-N 1 2 475.412 3.565 1 0 JHAFLO CCN1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026376380 563026294 /nfs/dbraw/zinc/02/62/94/563026294.db2.gz NYGVMFLFMGJQCG-UKILVPOCSA-N 1 2 454.565 3.917 1 0 JHAFLO CCCc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 ZINC000028086703 563055502 /nfs/dbraw/zinc/05/55/02/563055502.db2.gz XHXNSZPLBKLXJR-OAQYLSRUSA-N 1 2 496.677 3.862 1 0 JHAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3[nH]c(-c4ccc(Cl)cc4)cc3c2=O)CC1 ZINC000028565095 563069294 /nfs/dbraw/zinc/06/92/94/563069294.db2.gz KEFRGKGZIBGWEZ-UHFFFAOYSA-N 1 2 479.968 3.581 1 0 JHAFLO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)[NH+]2CCN(C)CC2)s1 ZINC000028827414 563083160 /nfs/dbraw/zinc/08/31/60/563083160.db2.gz YTOWKDLRTMAILU-JXFKEZNVSA-N 1 2 493.624 3.504 1 0 JHAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)[nH+]c(NCCc3ccccc3)n2)cc1 ZINC000029127810 563095841 /nfs/dbraw/zinc/09/58/41/563095841.db2.gz UAILMHCJUQOMGV-UHFFFAOYSA-N 1 2 454.538 3.555 1 0 JHAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(NCCc3ccccc3)nc(N)[nH+]2)cc1 ZINC000029127810 563095842 /nfs/dbraw/zinc/09/58/42/563095842.db2.gz UAILMHCJUQOMGV-UHFFFAOYSA-N 1 2 454.538 3.555 1 0 JHAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)nc(NCCc3ccccc3)[nH+]2)cc1 ZINC000029127810 563095843 /nfs/dbraw/zinc/09/58/43/563095843.db2.gz UAILMHCJUQOMGV-UHFFFAOYSA-N 1 2 454.538 3.555 1 0 JHAFLO CC[C@H](C)Sc1ccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000036386554 563128946 /nfs/dbraw/zinc/12/89/46/563128946.db2.gz OQCUFGCZPKRHNI-DRWADIHUSA-N 1 2 466.603 3.607 3 0 JHAFLO COc1ccccc1[C@@H]1C[N@H+](CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000039353597 563136697 /nfs/dbraw/zinc/13/66/97/563136697.db2.gz FJJKTGJZVQQJJV-YTMVLYRLSA-N 1 2 487.600 3.998 1 0 JHAFLO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000039353597 563136698 /nfs/dbraw/zinc/13/66/98/563136698.db2.gz FJJKTGJZVQQJJV-YTMVLYRLSA-N 1 2 487.600 3.998 1 0 JHAFLO COc1ccccc1N1CC[NH+]([C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)CC1 ZINC000045196110 563177849 /nfs/dbraw/zinc/17/78/49/563177849.db2.gz BUYGOLNTVBYHDW-HHHXNRCGSA-N 1 2 473.573 3.912 1 0 JHAFLO O=C(C[NH+]1CCN(c2nnc(Cc3ccncc3)c3ccccc32)CC1)Nc1cccc(F)c1 ZINC000058603023 563208378 /nfs/dbraw/zinc/20/83/78/563208378.db2.gz KXBXWZGGLHZFKD-UHFFFAOYSA-N 1 2 456.525 3.515 1 0 JHAFLO COc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000004099613 524248272 /nfs/dbraw/zinc/24/82/72/524248272.db2.gz PANFBTSGFYMSRJ-SKCUWOTOSA-N 1 2 499.571 3.822 1 0 JHAFLO O=CN1CC[NH+](Cc2ccccc2Sc2ccc(/C=C/C(=O)N3CCOCC3)cc2Cl)CC1 ZINC000013814825 562996285 /nfs/dbraw/zinc/99/62/85/562996285.db2.gz JPIBRKWWCXXBBJ-SOFGYWHQSA-N 1 2 486.037 3.637 1 0 JHAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C ZINC000014955671 563007410 /nfs/dbraw/zinc/00/74/10/563007410.db2.gz FBJKGHHPAQJOII-AREMUKBSSA-N 1 2 488.931 3.729 1 0 JHAFLO CCCc1nc2cc(OC[C@@H](O)C[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 ZINC000028086698 563055404 /nfs/dbraw/zinc/05/54/04/563055404.db2.gz XHXNSZPLBKLXJR-NRFANRHFSA-N 1 2 496.677 3.862 1 0 JHAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccoc3)sc21 ZINC000028901523 563086226 /nfs/dbraw/zinc/08/62/26/563086226.db2.gz WKTVTQHFAIYTTK-OAQYLSRUSA-N 1 2 485.993 3.942 1 0 JHAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccoc3)sc21 ZINC000028901523 563086228 /nfs/dbraw/zinc/08/62/28/563086228.db2.gz WKTVTQHFAIYTTK-OAQYLSRUSA-N 1 2 485.993 3.942 1 0 JHAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N3CCc4ccccc43)nc(N)[nH+]2)cc1 ZINC000029127809 563095856 /nfs/dbraw/zinc/09/58/56/563095856.db2.gz NMNOHYVIIQFMLC-UHFFFAOYSA-N 1 2 452.522 3.595 1 0 JHAFLO COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(Cl)cc2)[C@@H]1O ZINC000029401257 563102562 /nfs/dbraw/zinc/10/25/62/563102562.db2.gz XPQNJJQQAZIHMI-FUPPJEDESA-N 1 2 458.946 3.524 1 0 JHAFLO COc1ccc([C@@H]2[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000033362989 563110517 /nfs/dbraw/zinc/11/05/17/563110517.db2.gz NHEUONUZMQMKLV-RRPNLBNLSA-N 1 2 491.632 3.757 3 0 JHAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3[C@@H]3Cc4ccccc4O3)cc2)cc1 ZINC000038156536 563132686 /nfs/dbraw/zinc/13/26/86/563132686.db2.gz QIQRAKCFXVLSCW-QFIPXVFZSA-N 1 2 487.585 4.000 1 0 JHAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4C(C)=O)c(C(N)=O)s3)c2cc1OC ZINC000040898094 563154275 /nfs/dbraw/zinc/15/42/75/563154275.db2.gz CMFKBVPIQXKAAT-UHFFFAOYSA-N 1 2 451.504 3.985 1 0 JHAFLO COc1cc2[nH+]cn(-c3cc(OCc4cccc(N(C)C)c4)c(C(N)=O)s3)c2cc1OC ZINC000040914646 563155280 /nfs/dbraw/zinc/15/52/80/563155280.db2.gz OKLYPNBPHHIICB-UHFFFAOYSA-N 1 2 452.536 3.848 1 0 JHAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000045357773 563192608 /nfs/dbraw/zinc/19/26/08/563192608.db2.gz WEEIYDPFNLRICS-NRFANRHFSA-N 1 2 479.588 3.541 1 0 JHAFLO O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCC3)[nH+]2)C1 ZINC000001424596 194118893 /nfs/dbraw/zinc/11/88/93/194118893.db2.gz XSDGEAHIOMIJKC-SJORKVTESA-N 1 2 463.973 3.654 2 0 JHAFLO CC[C@H](O)CC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1cc[nH+]c(N)c1)OC(C)=O)OC(C)=O ZINC000085629464 560068370 /nfs/dbraw/zinc/06/83/70/560068370.db2.gz KFVFKISFYQRRKW-BDTNDASRSA-N 1 2 488.581 3.782 1 0 biogenic,in-vitro JHAFLO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12 ZINC000003650102 562927667 /nfs/dbraw/zinc/92/76/67/562927667.db2.gz FJNCCDSJRQZGQY-UHFFFAOYSA-N 1 2 468.517 3.641 3 0 aggregator JHAFLO COc1ccc(-c2cc3[nH]c(=O)n(CC[NH+]4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1 ZINC000013641908 562980248 /nfs/dbraw/zinc/98/02/48/562980248.db2.gz BUYWLMDHKBMZQX-UHFFFAOYSA-N 1 2 479.968 3.581 1 0 JHAFLO CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CC[NH+]2CCOCC2)c2c1cccc2OC ZINC000013817289 562996729 /nfs/dbraw/zinc/99/67/29/562996729.db2.gz BABOFBPVUSSLKA-QHCPKHFHSA-N 1 2 477.605 3.611 1 0 JHAFLO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2c(Cl)cncc2Cl)cc2nc(-c3ccco3)nn21 ZINC000028390151 563063446 /nfs/dbraw/zinc/06/34/46/563063446.db2.gz JEVHFYHHVFTTDF-GFCCVEGCSA-N 1 2 459.341 3.745 1 0 JHAFLO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2c(Cl)cncc2Cl)cc2nc(-c3ccco3)nn21 ZINC000028390151 563063448 /nfs/dbraw/zinc/06/34/48/563063448.db2.gz JEVHFYHHVFTTDF-GFCCVEGCSA-N 1 2 459.341 3.745 1 0 JHAFLO COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@H]2COCc2cccnc2)cc1 ZINC000028524750 563067283 /nfs/dbraw/zinc/06/72/83/563067283.db2.gz WPYDZJMOARSIDS-VWLOTQADSA-N 1 2 491.588 3.598 1 0 JHAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@H](O)c3ccoc3)sc21 ZINC000028901529 563086153 /nfs/dbraw/zinc/08/61/53/563086153.db2.gz WKTVTQHFAIYTTK-NRFANRHFSA-N 1 2 485.993 3.942 1 0 JHAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@H](O)c3ccoc3)sc21 ZINC000028901529 563086154 /nfs/dbraw/zinc/08/61/54/563086154.db2.gz WKTVTQHFAIYTTK-NRFANRHFSA-N 1 2 485.993 3.942 1 0 JHAFLO CC(C)NC(=O)N(CC[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1)Cc1ccc(F)cc1 ZINC000029043172 563091940 /nfs/dbraw/zinc/09/19/40/563091940.db2.gz DLUKTDSENGHLQD-UHFFFAOYSA-N 1 2 491.007 3.622 1 0 JHAFLO CC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCC[NH+]1CCOCC1 ZINC000031901411 563109002 /nfs/dbraw/zinc/10/90/02/563109002.db2.gz KMLFGRLWEBHUFT-UHFFFAOYSA-N 1 2 467.616 3.985 1 0 JHAFLO C[N@@H+]1CCc2nc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1 ZINC000049808204 563204324 /nfs/dbraw/zinc/20/43/24/563204324.db2.gz LECMPGQCFPFHIP-FQEVSTJZSA-N 1 2 489.663 3.606 1 0 JHAFLO C[N@H+]1CCc2nc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1 ZINC000049808204 563204325 /nfs/dbraw/zinc/20/43/25/563204325.db2.gz LECMPGQCFPFHIP-FQEVSTJZSA-N 1 2 489.663 3.606 1 0 JHAFLO O=C([O-])C[NH+]1CCN(c2ccc(Nc3nc4c(ccn4Cc4cc(F)cc(F)c4)c[nH+]3)cc2)CC1 ZINC000053184671 563205172 /nfs/dbraw/zinc/20/51/72/563205172.db2.gz NDGVHMLPQLCZGY-UHFFFAOYSA-N 1 2 478.503 3.708 1 0 JHAFLO COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cnn(-c3ccccc3)c1)CCO2 ZINC000055054135 563205956 /nfs/dbraw/zinc/20/59/56/563205956.db2.gz LBQSEWDQAZIYAA-RUZDIDTESA-N 1 2 460.578 3.794 1 0 JHAFLO COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)C[N@H+](Cc1cnn(-c3ccccc3)c1)CCO2 ZINC000055054135 563205957 /nfs/dbraw/zinc/20/59/57/563205957.db2.gz LBQSEWDQAZIYAA-RUZDIDTESA-N 1 2 460.578 3.794 1 0 JHAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O ZINC000058581370 563207755 /nfs/dbraw/zinc/20/77/55/563207755.db2.gz INMSGESUKZJUQI-UHFFFAOYSA-N 1 2 466.541 3.608 3 0 JHAFLO CCC[N@H+]1CC(=O)N2[C@@H](COCc3ccccc3)c3c(c(OC)c(C)c(OC)c3OC)C[C@H]2C1 ZINC000058581824 563207802 /nfs/dbraw/zinc/20/78/02/563207802.db2.gz SOEQCAJYLMZGSZ-UNMCSNQZSA-N 1 2 468.594 3.758 1 0 JHAFLO CCC[N@@H+]1CC(=O)N2[C@@H](COCc3ccccc3)c3c(c(OC)c(C)c(OC)c3OC)C[C@H]2C1 ZINC000058581824 563207803 /nfs/dbraw/zinc/20/78/03/563207803.db2.gz SOEQCAJYLMZGSZ-UNMCSNQZSA-N 1 2 468.594 3.758 1 0 JHAFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc[nH+]c(N)c2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 ZINC000085594680 560064305 /nfs/dbraw/zinc/06/43/05/560064305.db2.gz JRMIHDKUMCHZCG-DUZLIIFKSA-N 1 2 492.572 3.900 1 0 biogenic,in-vitro JHAFLO O=C(Cc1cccc(F)c1)NC1CC[NH+](Cc2ccc(I)cc2)CC1 ZINC000013470643 562965418 /nfs/dbraw/zinc/96/54/18/562965418.db2.gz XNLCHJASYSKSMZ-UHFFFAOYSA-N 1 2 452.311 3.754 1 0 JHAFLO COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc[nH+]3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473807 562966398 /nfs/dbraw/zinc/96/63/98/562966398.db2.gz ASQNQDFENBDDNX-CPUMGYLUSA-N 1 2 476.485 3.621 1 0 JHAFLO COC(=O)c1ccccc1NC(=O)C[NH+]1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1 ZINC000013612766 562979673 /nfs/dbraw/zinc/97/96/73/562979673.db2.gz BVYJNIUMOSPQEW-UHFFFAOYSA-N 1 2 457.914 3.686 1 0 JHAFLO Cc1ccc(-c2cc3[nH]c(=O)n(CC[NH+]4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1 ZINC000013641904 562980303 /nfs/dbraw/zinc/98/03/03/562980303.db2.gz DSHAQKQNBSNNEJ-UHFFFAOYSA-N 1 2 463.969 3.881 1 0 JHAFLO COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3)[nH+]c(N)c2cc1OC ZINC000013782111 562992338 /nfs/dbraw/zinc/99/23/38/562992338.db2.gz LLUFTDXWFHPSPE-UHFFFAOYSA-N 1 2 451.571 3.998 1 0 JHAFLO COc1cc2c(cc1Cl)NC(=O)N[C@H]2CC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530527 563068744 /nfs/dbraw/zinc/06/87/44/563068744.db2.gz OUKHLBLXSGFDPK-VLIAUNLRSA-N 1 2 460.937 3.787 1 0 JHAFLO COc1cc2c(cc1Cl)NC(=O)N[C@H]2CC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530527 563068745 /nfs/dbraw/zinc/06/87/45/563068745.db2.gz OUKHLBLXSGFDPK-VLIAUNLRSA-N 1 2 460.937 3.787 1 0 JHAFLO c1cn(-c2ccc(Oc3cc(N4CCOCC4)nc(Cc4ccc5c(c4)OCO5)n3)cc2)c[nH+]1 ZINC000028709539 563076003 /nfs/dbraw/zinc/07/60/03/563076003.db2.gz WGFLIJQCXCLGRO-UHFFFAOYSA-N 1 2 457.490 3.611 1 0 JHAFLO C[NH+]1CCN(c2c(C=C3SC(=S)NC3=O)c(C(F)(F)F)nn2-c2ccccc2)CC1 ZINC000028822840 563081284 /nfs/dbraw/zinc/08/12/84/563081284.db2.gz XRZIXNNYGNBDLM-KAMYIIQDSA-N 1 2 453.515 3.972 1 0 JHAFLO CCCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@H+](C1CCOCC1)C2 ZINC000036478867 563130554 /nfs/dbraw/zinc/13/05/54/563130554.db2.gz LCLHWAFOYICJIC-UHFFFAOYSA-N 1 2 487.666 3.638 1 0 JHAFLO CCCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@@H+](C1CCOCC1)C2 ZINC000036478867 563130556 /nfs/dbraw/zinc/13/05/56/563130556.db2.gz LCLHWAFOYICJIC-UHFFFAOYSA-N 1 2 487.666 3.638 1 0 JHAFLO Fc1cccc(CCN2CC[NH+](C[C@@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022446360 563017032 /nfs/dbraw/zinc/01/70/32/563017032.db2.gz ZIULJQIKRKMJNZ-QFIPXVFZSA-N 1 2 450.537 3.629 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(C/C=C(\C)c4ccccc4)CC3)[C@H]1CO2 ZINC000022930661 563018246 /nfs/dbraw/zinc/01/82/46/563018246.db2.gz YMYZKGIHGMHZDL-KMHFKXPTSA-N 1 2 463.578 3.536 1 0 JHAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCSc2nnc(SC)s2)CC1 ZINC000027983038 563053661 /nfs/dbraw/zinc/05/36/61/563053661.db2.gz YVEZDOSYHNNHMH-UHFFFAOYSA-N 1 2 480.681 3.803 1 0 JHAFLO Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)c(O)c1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000028570416 563070723 /nfs/dbraw/zinc/07/07/23/563070723.db2.gz DYRUHHUDOIGYEC-UHFFFAOYSA-N 1 2 488.997 3.608 1 0 JHAFLO Cc1ccc(COCc2[nH+]c(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)o1 ZINC000028571977 563071133 /nfs/dbraw/zinc/07/11/33/563071133.db2.gz HYBYPWBBEUMDOZ-UHFFFAOYSA-N 1 2 493.589 3.942 1 0 JHAFLO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(N2CC[NH+](C)CC2)c1 ZINC000028966092 563089279 /nfs/dbraw/zinc/08/92/79/563089279.db2.gz VYTQJAUFGNWPHH-UHFFFAOYSA-N 1 2 456.930 3.575 1 0 JHAFLO NC(=O)[C@@H](Cc1c[nH+]c[nH]1)N(Cc1cc(-c2ccccc2)on1)Cc1cccc(Br)c1 ZINC000029559089 563106921 /nfs/dbraw/zinc/10/69/21/563106921.db2.gz CEYZTLVBILUAJF-OAQYLSRUSA-N 1 2 480.366 3.926 1 0 JHAFLO NC(=O)[C@@H](Cc1c[nH]c[nH+]1)N(Cc1cc(-c2ccccc2)on1)Cc1cccc(Br)c1 ZINC000029559089 563106922 /nfs/dbraw/zinc/10/69/22/563106922.db2.gz CEYZTLVBILUAJF-OAQYLSRUSA-N 1 2 480.366 3.926 1 0 JHAFLO CCS(=O)(=O)CCN1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029562549 563107139 /nfs/dbraw/zinc/10/71/39/563107139.db2.gz KWGBJERHTCIFBM-UHFFFAOYSA-N 1 2 476.687 3.576 1 0 JHAFLO COc1ccc([C@H]2[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000033362992 563110535 /nfs/dbraw/zinc/11/05/35/563110535.db2.gz NHEUONUZMQMKLV-SXOMAYOGSA-N 1 2 491.632 3.757 3 0 JHAFLO Cc1ccc(C(=O)NCCCn2cc[nH+]c2)c(C2CCN(C(=O)/C=C/c3cccc(O)c3)CC2)n1 ZINC000033770245 563110893 /nfs/dbraw/zinc/11/08/93/563110893.db2.gz XIYURIUAIBPWDJ-VQHVLOKHSA-N 1 2 473.577 3.532 1 0 JHAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000045357776 563192605 /nfs/dbraw/zinc/19/26/05/563192605.db2.gz WEEIYDPFNLRICS-OAQYLSRUSA-N 1 2 479.588 3.541 1 0 JHAFLO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1 ZINC000058533097 563206872 /nfs/dbraw/zinc/20/68/72/563206872.db2.gz KRHQOBKALSRNJX-QPTUXGOLSA-N 1 2 482.600 3.577 1 0 JHAFLO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1 ZINC000058533097 563206873 /nfs/dbraw/zinc/20/68/73/563206873.db2.gz KRHQOBKALSRNJX-QPTUXGOLSA-N 1 2 482.600 3.577 1 0 JHAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2C)C1 ZINC000059545792 563209064 /nfs/dbraw/zinc/20/90/64/563209064.db2.gz FBYQWTUWWOQMNT-PXUDHTSWSA-N 1 2 466.991 3.517 1 0 JHAFLO O=C(Cn1c(=O)c(NCCc2ccccc2)nc(Cl)c1-c1ccccc1)NCCCn1cc[nH+]c1 ZINC000013526917 562971618 /nfs/dbraw/zinc/97/16/18/562971618.db2.gz HHZNYTBNPBZVRC-UHFFFAOYSA-N 1 2 490.995 3.621 1 0 JHAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013725868 562984809 /nfs/dbraw/zinc/98/48/09/562984809.db2.gz QLIMRQGAVDLCNB-UHFFFAOYSA-N 1 2 479.968 3.561 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813373 562995978 /nfs/dbraw/zinc/99/59/78/562995978.db2.gz YDXZCFLYIHUBSR-HXUWFJFHSA-N 1 2 475.412 3.565 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000013813373 562995980 /nfs/dbraw/zinc/99/59/80/562995980.db2.gz YDXZCFLYIHUBSR-HXUWFJFHSA-N 1 2 475.412 3.565 1 0 JHAFLO COc1ccccc1C(=O)N(Cc1cc2cc3c(cc2[nH+]c1N(C)C)OCO3)C[C@H]1CCCO1 ZINC000020209597 563015907 /nfs/dbraw/zinc/01/59/07/563015907.db2.gz WDURJNIJMKPJEM-LJQANCHMSA-N 1 2 463.534 3.860 1 0 JHAFLO Fc1ccccc1CCN1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022930976 563018465 /nfs/dbraw/zinc/01/84/65/563018465.db2.gz CBDGGQDMRPNYLY-OAQYLSRUSA-N 1 2 450.537 3.629 1 0 JHAFLO COC(=O)N1CCC[C@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996591 563054205 /nfs/dbraw/zinc/05/42/05/563054205.db2.gz AABGBLWHWAZOHL-NIYFSFCBSA-N 1 2 497.039 3.936 1 0 JHAFLO CNC(=O)N1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000441 563054299 /nfs/dbraw/zinc/05/42/99/563054299.db2.gz ZPYULAXQCLVUCC-SANMLTNESA-N 1 2 496.055 3.509 1 0 JHAFLO COC(=O)N1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000317 563054333 /nfs/dbraw/zinc/05/43/33/563054333.db2.gz GOGQMUMPNFMTOZ-SANMLTNESA-N 1 2 497.039 3.936 1 0 JHAFLO CC(=O)N1CCC[C@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028004292 563054470 /nfs/dbraw/zinc/05/44/70/563054470.db2.gz NACLMRMBLJHXKV-HRFSGMKKSA-N 1 2 481.040 3.716 1 0 JHAFLO O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2cc[nH+]c2)cc1F ZINC000028979455 563090394 /nfs/dbraw/zinc/09/03/94/563090394.db2.gz UMZRAXUPAKFDQI-OAQYLSRUSA-N 1 2 484.940 3.902 1 0 JHAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCc1c[nH]c[nH+]1 ZINC000029565552 563107339 /nfs/dbraw/zinc/10/73/39/563107339.db2.gz VKTIKXABSICUSS-DEOSSOPVSA-N 1 2 470.533 3.569 1 0 JHAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCc1c[nH+]c[nH]1 ZINC000029565552 563107340 /nfs/dbraw/zinc/10/73/40/563107340.db2.gz VKTIKXABSICUSS-DEOSSOPVSA-N 1 2 470.533 3.569 1 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 ZINC000040939573 563158684 /nfs/dbraw/zinc/15/86/84/563158684.db2.gz GXIHDCBHBVUTQG-GOTSBHOMSA-N 1 2 471.026 3.947 1 0 JHAFLO CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)[nH+]c1 ZINC000040976467 563162185 /nfs/dbraw/zinc/16/21/85/563162185.db2.gz FVUDSNFHNJZONL-UHFFFAOYSA-N 1 2 452.562 3.578 1 0 JHAFLO Cc1c(C(=O)N[C@H](C)C[NH+]2CCN(c3ncccn3)CC2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000045367239 563193242 /nfs/dbraw/zinc/19/32/42/563193242.db2.gz UZIXLCRFLODBNN-OAQYLSRUSA-N 1 2 481.604 3.578 1 0 JHAFLO Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049032894 563198126 /nfs/dbraw/zinc/19/81/26/563198126.db2.gz QCKKIWHJTVEYAZ-UHFFFAOYSA-N 1 2 478.516 3.801 1 0 JHAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2ccc(NC(=O)c3ncc(-c4ccncc4)s3)cc2)cc[nH+]1 ZINC000049034647 563198603 /nfs/dbraw/zinc/19/86/03/563198603.db2.gz LPHHXFSRUCGFTI-INIZCTEOSA-N 1 2 498.572 3.893 1 0 JHAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccco2)cc1 ZINC000061921164 563210952 /nfs/dbraw/zinc/21/09/52/563210952.db2.gz PZMFJTSLTCQCCH-NBGIEHNGSA-N 1 2 477.586 3.699 3 0 JHAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccco2)cc1 ZINC000061921164 563210953 /nfs/dbraw/zinc/21/09/53/563210953.db2.gz PZMFJTSLTCQCCH-NBGIEHNGSA-N 1 2 477.586 3.699 3 0 JHAFLO COc1cccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC ZINC000003650052 194349395 /nfs/dbraw/zinc/34/93/95/194349395.db2.gz MHGBVIYYXYOQEX-UHFFFAOYSA-N 1 2 484.560 3.929 3 0 JHAFLO COc1ccc(CC(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1 ZINC000003650094 194349599 /nfs/dbraw/zinc/34/95/99/194349599.db2.gz BJEYDENXOLNVMS-UHFFFAOYSA-N 1 2 468.561 3.850 1 0 JHAFLO CCCCc1[nH+]c(-c2cnc[n+]([O-])c2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742407 562987494 /nfs/dbraw/zinc/98/74/94/562987494.db2.gz QUMJUXXMOUAZJS-UHFFFAOYSA-N 1 2 452.522 3.817 1 0 JHAFLO CCOC(=O)[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 ZINC000013807279 562995323 /nfs/dbraw/zinc/99/53/23/562995323.db2.gz XIRHWMQXMARTED-WMZOPIPTSA-N 1 2 463.376 3.725 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813443 562995971 /nfs/dbraw/zinc/99/59/71/562995971.db2.gz FRGOPLSOHOTEEH-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000013813443 562995973 /nfs/dbraw/zinc/99/59/73/562995973.db2.gz FRGOPLSOHOTEEH-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C ZINC000014955675 563007442 /nfs/dbraw/zinc/00/74/42/563007442.db2.gz FBJKGHHPAQJOII-SANMLTNESA-N 1 2 488.931 3.729 1 0 JHAFLO CNC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027994761 563054079 /nfs/dbraw/zinc/05/40/79/563054079.db2.gz VSCLPVCMHBLNNY-AFMDSPMNSA-N 1 2 496.055 3.509 1 0 JHAFLO COC(=O)N1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000314 563054290 /nfs/dbraw/zinc/05/42/90/563054290.db2.gz GOGQMUMPNFMTOZ-AREMUKBSSA-N 1 2 497.039 3.936 1 0 JHAFLO CC(C)(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc[n+]([O-])c1 ZINC000027999906 563054305 /nfs/dbraw/zinc/05/43/05/563054305.db2.gz SNYWYEYCQBGNEX-RUZDIDTESA-N 1 2 477.008 3.678 1 0 JHAFLO Nc1cc(NC[C@H]2CCC[N@@H+]2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn21 ZINC000028390643 563063608 /nfs/dbraw/zinc/06/36/08/563063608.db2.gz OVBISXQVTDTWSX-GFCCVEGCSA-N 1 2 459.341 3.745 1 0 JHAFLO Nc1cc(NC[C@H]2CCC[N@H+]2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn21 ZINC000028390643 563063610 /nfs/dbraw/zinc/06/36/10/563063610.db2.gz OVBISXQVTDTWSX-GFCCVEGCSA-N 1 2 459.341 3.745 1 0 JHAFLO CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCc2nn[nH]n2)c1=O ZINC000028569949 563070580 /nfs/dbraw/zinc/07/05/80/563070580.db2.gz RQBDCJRIFJHGMP-UHFFFAOYSA-N 1 2 458.570 3.783 1 0 JHAFLO O=C(C[C@H]1CCCCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc(OC(F)(F)F)cc1 ZINC000035274943 563119867 /nfs/dbraw/zinc/11/98/67/563119867.db2.gz MPMCKFDENKJOQC-QGZVFWFLSA-N 1 2 460.460 3.626 1 0 JHAFLO O=C1[C@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1 ZINC000036382437 563128027 /nfs/dbraw/zinc/12/80/27/563128027.db2.gz JUPULFGADPJEMU-FQEVSTJZSA-N 1 2 494.393 3.646 3 0 JHAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2cccnc2)cc1OC ZINC000040422730 563141979 /nfs/dbraw/zinc/14/19/79/563141979.db2.gz QXTAWNHYFDPOOV-HSZRJFAPSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2cccnc2)cc1OC ZINC000040422730 563141981 /nfs/dbraw/zinc/14/19/81/563141981.db2.gz QXTAWNHYFDPOOV-HSZRJFAPSA-N 1 2 491.588 3.574 1 0 JHAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)C[N@@H+](CC[C@H](C)c1ccccc1)CC2 ZINC000045339253 563191038 /nfs/dbraw/zinc/19/10/38/563191038.db2.gz LAJMWCASRKUMKA-KRWDZBQOSA-N 1 2 462.637 3.871 1 0 JHAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)C[N@H+](CC[C@H](C)c1ccccc1)CC2 ZINC000045339253 563191040 /nfs/dbraw/zinc/19/10/40/563191040.db2.gz LAJMWCASRKUMKA-KRWDZBQOSA-N 1 2 462.637 3.871 1 0 JHAFLO COc1ccc(NC(=O)C[NH+]2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)cc1OC ZINC000058603227 563208385 /nfs/dbraw/zinc/20/83/85/563208385.db2.gz ZVTQEPHDXPNEOH-UHFFFAOYSA-N 1 2 497.599 3.999 1 0 JHAFLO C[C@@H]1C[N@H+](CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000169291121 581094898 /nfs/dbraw/zinc/09/48/98/581094898.db2.gz NVTQBBKJBXTANC-XMSQKQJNSA-N 1 2 497.583 3.668 1 0 JHAFLO C[C@@H]1C[N@@H+](CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000169291121 581094899 /nfs/dbraw/zinc/09/48/99/581094899.db2.gz NVTQBBKJBXTANC-XMSQKQJNSA-N 1 2 497.583 3.668 1 0 JHAFLO O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12 ZINC000013652905 581101386 /nfs/dbraw/zinc/10/13/86/581101386.db2.gz PAWPYIRHUFVTHJ-UHFFFAOYSA-N 1 2 468.532 3.999 1 0 JHAFLO COc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000004099612 524246782 /nfs/dbraw/zinc/24/67/82/524246782.db2.gz PANFBTSGFYMSRJ-DWACAAAGSA-N 1 2 499.571 3.822 1 0 JHAFLO COc1cc2c(cc1OC)C[N@H+](CCn1c(=O)c3ccccc3nc1-c1ccccc1O)CC2 ZINC000013438288 562962608 /nfs/dbraw/zinc/96/26/08/562962608.db2.gz CYFCACNBMGVQDN-UHFFFAOYSA-N 1 2 457.530 3.845 1 0 JHAFLO COc1cc2c(cc1OC)C[N@@H+](CCn1c(=O)c3ccccc3nc1-c1ccccc1O)CC2 ZINC000013438288 562962609 /nfs/dbraw/zinc/96/26/09/562962609.db2.gz CYFCACNBMGVQDN-UHFFFAOYSA-N 1 2 457.530 3.845 1 0 JHAFLO CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC[NH+]1CCOCC1 ZINC000013586234 562976539 /nfs/dbraw/zinc/97/65/39/562976539.db2.gz GTBLERGQYACBFG-UHFFFAOYSA-N 1 2 455.559 3.764 1 0 JHAFLO COc1cc(OC)c([C@H](CC[NH+]2CCOCC2)c2ccc3c(c2)OCO3)c2oc(=O)cc(C)c12 ZINC000013661245 562982250 /nfs/dbraw/zinc/98/22/50/562982250.db2.gz WRZAFGQFVYYPHQ-GOSISDBHSA-N 1 2 467.518 3.702 3 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813436 562996026 /nfs/dbraw/zinc/99/60/26/562996026.db2.gz RISGGZVWVXRFHC-VWLOTQADSA-N 1 2 473.602 3.865 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000013813436 562996028 /nfs/dbraw/zinc/99/60/28/562996028.db2.gz RISGGZVWVXRFHC-VWLOTQADSA-N 1 2 473.602 3.865 1 0 JHAFLO CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013863379 563003371 /nfs/dbraw/zinc/00/33/71/563003371.db2.gz LZZIGVORZVSTNT-UHFFFAOYSA-N 1 2 465.985 3.537 1 0 JHAFLO Fc1ccc([C@H]2C[C@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000019359040 563014900 /nfs/dbraw/zinc/01/49/00/563014900.db2.gz PBFXTDGYIRQFSK-VWNXMTODSA-N 1 2 456.606 3.739 1 0 JHAFLO Fc1ccc([C@H]2C[C@@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000022940836 563019756 /nfs/dbraw/zinc/01/97/56/563019756.db2.gz PBFXTDGYIRQFSK-ISKFKSNPSA-N 1 2 456.606 3.739 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4ccsc4)CC3)[C@@H]1CO2 ZINC000026743248 563034752 /nfs/dbraw/zinc/03/47/52/563034752.db2.gz IPLOTOHAAAUTMK-UDUWVDIRSA-N 1 2 469.607 3.598 1 0 JHAFLO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000027713324 563049917 /nfs/dbraw/zinc/04/99/17/563049917.db2.gz DMNOFHOZFFHWLI-HNNXBMFYSA-N 1 2 457.880 3.580 1 0 JHAFLO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000027713324 563049918 /nfs/dbraw/zinc/04/99/18/563049918.db2.gz DMNOFHOZFFHWLI-HNNXBMFYSA-N 1 2 457.880 3.580 1 0 JHAFLO CC(=O)N1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027989321 563053889 /nfs/dbraw/zinc/05/38/89/563053889.db2.gz JXNIGCDETYLKAE-MHZLTWQESA-N 1 2 481.040 3.716 1 0 JHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4cccc(F)c4)cc[nH]c3=O)[nH]c21 ZINC000028893799 563085501 /nfs/dbraw/zinc/08/55/01/563085501.db2.gz IKELJUFKSAJTLQ-SFHVURJKSA-N 1 2 458.497 3.567 1 0 JHAFLO C[N@@H+]1CCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128808 563096529 /nfs/dbraw/zinc/09/65/29/563096529.db2.gz ARPFWVKYXJZULB-IRXDYDNUSA-N 1 2 472.014 3.737 1 0 JHAFLO C[N@H+]1CCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128808 563096530 /nfs/dbraw/zinc/09/65/30/563096530.db2.gz ARPFWVKYXJZULB-IRXDYDNUSA-N 1 2 472.014 3.737 1 0 JHAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3CNc3ccccc3)cc2)cc1 ZINC000036349115 563126533 /nfs/dbraw/zinc/12/65/33/563126533.db2.gz PKWHPZLQHOJBJW-UHFFFAOYSA-N 1 2 474.590 3.936 1 0 JHAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc3c(c1)OCO3)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040423565 563142481 /nfs/dbraw/zinc/14/24/81/563142481.db2.gz QONDXCRQUGCFSH-QHCPKHFHSA-N 1 2 474.557 3.891 1 0 JHAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc3c(c1)OCO3)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040423565 563142483 /nfs/dbraw/zinc/14/24/83/563142483.db2.gz QONDXCRQUGCFSH-QHCPKHFHSA-N 1 2 474.557 3.891 1 0 JHAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1F ZINC000040763979 563148069 /nfs/dbraw/zinc/14/80/69/563148069.db2.gz ZAPQKYRUGAVQPQ-QFIPXVFZSA-N 1 2 482.362 3.569 1 0 JHAFLO COc1cc2c3c(c1O)C1(C=C(Br)C(O)C(Br)=C1)C[C@@H]3[N@H+](C)CC2 ZINC000043017805 563164676 /nfs/dbraw/zinc/16/46/76/563164676.db2.gz JUGNWQJYSAIQSO-KIAYWQFFSA-N 1 2 457.162 3.503 1 0 JHAFLO COc1cc2c3c(c1O)C1(C=C(Br)C(O)C(Br)=C1)C[C@@H]3[N@@H+](C)CC2 ZINC000043017805 563164678 /nfs/dbraw/zinc/16/46/78/563164678.db2.gz JUGNWQJYSAIQSO-KIAYWQFFSA-N 1 2 457.162 3.503 1 0 JHAFLO NC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F ZINC000043079582 563167001 /nfs/dbraw/zinc/16/70/01/563167001.db2.gz DVSBIKLKENVWGG-UHFFFAOYSA-N 1 2 489.479 3.593 1 0 JHAFLO CCN(CC)C(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(-c3nc(C)no3)cc2F)CC1 ZINC000043206457 563168777 /nfs/dbraw/zinc/16/87/77/563168777.db2.gz FBBYXQHEXKOXOL-HSZRJFAPSA-N 1 2 451.546 3.916 1 0 JHAFLO CCN(CC)C(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(-c3nc(C)no3)cc2F)CC1 ZINC000043206458 563168781 /nfs/dbraw/zinc/16/87/81/563168781.db2.gz FBBYXQHEXKOXOL-QHCPKHFHSA-N 1 2 451.546 3.916 1 0 JHAFLO O=C(NCc1ccccc1)c1cnc(NCCCn2cc[nH+]c2)nc1NCCc1ccccc1 ZINC000045290902 563185000 /nfs/dbraw/zinc/18/50/00/563185000.db2.gz GPXSJXZDVPZJHE-UHFFFAOYSA-N 1 2 455.566 3.760 1 0 JHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](CC)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045367796 563193331 /nfs/dbraw/zinc/19/33/31/563193331.db2.gz IIFLRUPASLUPNE-FQEVSTJZSA-N 1 2 466.561 3.554 1 0 JHAFLO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)c3ccccc32)c2ccccc12 ZINC000049109915 563202163 /nfs/dbraw/zinc/20/21/63/563202163.db2.gz GHIRHVLEGJYFDH-JOCHJYFZSA-N 1 2 490.585 3.544 1 0 JHAFLO CC(C)N(C)c1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061908978 563210840 /nfs/dbraw/zinc/21/08/40/563210840.db2.gz WPMPWBJVRYLUNW-BJKOFHAPSA-N 1 2 472.593 3.730 3 0 JHAFLO CC(C)N(C)c1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061908978 563210841 /nfs/dbraw/zinc/21/08/41/563210841.db2.gz WPMPWBJVRYLUNW-BJKOFHAPSA-N 1 2 472.593 3.730 3 0 JHAFLO Cn1c2ccccc2c2c1c(=O)n(C1CCCC1)cc2C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000004035759 562932037 /nfs/dbraw/zinc/93/20/37/562932037.db2.gz KALFNGHUYAZTDR-UHFFFAOYSA-N 1 2 455.562 3.966 3 0 JHAFLO O=C(c1ccco1)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@@H]1CCCO1 ZINC000012079082 562959069 /nfs/dbraw/zinc/95/90/69/562959069.db2.gz CXNZBPVNBJPTFP-QHCPKHFHSA-N 1 2 461.562 3.975 1 0 JHAFLO CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444778 562963941 /nfs/dbraw/zinc/96/39/41/562963941.db2.gz KIUNCIUUHAZFFW-HSZRJFAPSA-N 1 2 485.625 3.592 1 0 JHAFLO COc1cc(OC)c([C@@H](CC[NH+]2CCOCC2)c2ccc3c(c2)OCO3)c2oc(=O)cc(C)c12 ZINC000013661242 562982279 /nfs/dbraw/zinc/98/22/79/562982279.db2.gz WRZAFGQFVYYPHQ-SFHVURJKSA-N 1 2 467.518 3.702 3 0 JHAFLO CCc1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859897 563001839 /nfs/dbraw/zinc/00/18/39/563001839.db2.gz JGRFHTWWWXEAHZ-QFIPXVFZSA-N 1 2 456.608 3.663 1 0 JHAFLO CCc1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859897 563001840 /nfs/dbraw/zinc/00/18/40/563001840.db2.gz JGRFHTWWWXEAHZ-QFIPXVFZSA-N 1 2 456.608 3.663 1 0 JHAFLO O=C(/C=C/C[NH+]1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863672 563003569 /nfs/dbraw/zinc/00/35/69/563003569.db2.gz OWNBJKMTBSDGLB-GORDUTHDSA-N 1 2 468.355 3.963 1 0 JHAFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4OC)CC3(C)C)CC2)c1 ZINC000026161889 563022891 /nfs/dbraw/zinc/02/28/91/563022891.db2.gz ZUBLBEFIRDAKJE-AREMUKBSSA-N 1 2 451.611 3.882 1 0 JHAFLO COc1ccccc1/C(C)=C/CN1CC[NH+](C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1 ZINC000026746329 563035002 /nfs/dbraw/zinc/03/50/02/563035002.db2.gz NJTFNKZJGXSOMJ-CACUEOBGSA-N 1 2 493.604 3.545 1 0 JHAFLO COc1cc2c(cc1Cl)NC(=O)N[C@@H]2CC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530525 563068796 /nfs/dbraw/zinc/06/87/96/563068796.db2.gz OUKHLBLXSGFDPK-JLTOFOAXSA-N 1 2 460.937 3.787 1 0 JHAFLO COc1cc2c(cc1Cl)NC(=O)N[C@@H]2CC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530525 563068797 /nfs/dbraw/zinc/06/87/97/563068797.db2.gz OUKHLBLXSGFDPK-JLTOFOAXSA-N 1 2 460.937 3.787 1 0 JHAFLO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029394712 563102087 /nfs/dbraw/zinc/10/20/87/563102087.db2.gz KRHQOBKALSRNJX-XWGVYQGASA-N 1 2 482.600 3.577 1 0 JHAFLO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029394712 563102089 /nfs/dbraw/zinc/10/20/89/563102089.db2.gz KRHQOBKALSRNJX-XWGVYQGASA-N 1 2 482.600 3.577 1 0 JHAFLO O=C(CN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH+]3CCCCC3)ccc1-2 ZINC000031848032 563108601 /nfs/dbraw/zinc/10/86/01/563108601.db2.gz CFWRTGXXBXMJNV-UHFFFAOYSA-N 1 2 460.578 3.747 1 0 JHAFLO COc1ccc([C@@H]2[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000033362991 563110503 /nfs/dbraw/zinc/11/05/03/563110503.db2.gz NHEUONUZMQMKLV-KAYWLYCHSA-N 1 2 491.632 3.757 3 0 JHAFLO CCCSc1ccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386555 563128890 /nfs/dbraw/zinc/12/88/90/563128890.db2.gz GWPFIRRNWPPQAO-PIXQIBFHSA-N 1 2 466.603 3.609 3 0 JHAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccnc(Br)c4)c(C(N)=O)s3)c2cc1OC ZINC000040404978 563139990 /nfs/dbraw/zinc/13/99/90/563139990.db2.gz MSPPEMIGOSZQOZ-UHFFFAOYSA-N 1 2 489.351 3.940 1 0 JHAFLO C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040617249 563146930 /nfs/dbraw/zinc/14/69/30/563146930.db2.gz PLZLWFJFOYDFBB-DURRNHHZSA-N 1 2 489.660 3.956 1 0 JHAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1 ZINC000045364404 563192851 /nfs/dbraw/zinc/19/28/51/563192851.db2.gz OETMGSJJLMYDNZ-QGZVFWFLSA-N 1 2 498.400 3.986 1 0 JHAFLO Cc1ccc(NC(=O)C[NH+]2CCN(c3nnc(Cc4ccncc4)c4ccccc43)CC2)c(C)c1 ZINC000058599328 563208338 /nfs/dbraw/zinc/20/83/38/563208338.db2.gz IAIYOMUHQDWLTI-UHFFFAOYSA-N 1 2 466.589 3.993 1 0 JHAFLO O=c1nc2[nH]c3ccc(OCCCCS(=O)(=O)C4CC[NH+](Cc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000003783600 562927964 /nfs/dbraw/zinc/92/79/64/562927964.db2.gz JQMHQMRJHTZYDU-UHFFFAOYSA-N 1 2 494.617 3.643 1 0 JHAFLO S=C(NCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1cc[nH+]c1 ZINC000013782009 562992318 /nfs/dbraw/zinc/99/23/18/562992318.db2.gz XDXITHMQDDABKG-UHFFFAOYSA-N 1 2 487.471 3.992 1 0 JHAFLO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 ZINC000014974863 563010147 /nfs/dbraw/zinc/01/01/47/563010147.db2.gz APGOABVITLQCKW-UHFFFAOYSA-N 1 2 457.914 3.655 1 0 in-vivo JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4ccc(Cl)cc4)CC3)[C@@H]1CO2 ZINC000026747193 563035037 /nfs/dbraw/zinc/03/50/37/563035037.db2.gz HJACXCAXDLNLEL-SKBIIQSFSA-N 1 2 483.996 3.800 1 0 JHAFLO COC(=O)N1CCC[C@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996600 563054222 /nfs/dbraw/zinc/05/42/22/563054222.db2.gz AABGBLWHWAZOHL-BCHFMIIMSA-N 1 2 497.039 3.936 1 0 JHAFLO Fc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(Nc3ccc(F)c(F)c3)n2)cc1F ZINC000028570860 563070819 /nfs/dbraw/zinc/07/08/19/563070819.db2.gz YCKLWZMFVZCYMM-UHFFFAOYSA-N 1 2 463.439 3.659 1 0 JHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccc(F)cc4)cc[nH]c3=O)[nH]c21 ZINC000028893680 563085384 /nfs/dbraw/zinc/08/53/84/563085384.db2.gz DMHLJCWAJKWOPH-SFHVURJKSA-N 1 2 458.497 3.567 1 0 JHAFLO CC(C)CCn1c2ccc(CNS(C)(=O)=O)cc2[nH+]c1Cn1c2ccccc2n(C(C)C)c1=O ZINC000028952218 563087385 /nfs/dbraw/zinc/08/73/85/563087385.db2.gz CDHIFSLUZOQCPW-UHFFFAOYSA-N 1 2 483.638 3.877 1 0 JHAFLO Cc1[nH+]cc(N2CCC(C[NH+]3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)cc1C(=O)[O-] ZINC000029133378 563097554 /nfs/dbraw/zinc/09/75/54/563097554.db2.gz QYYQCMLJQKNZQZ-UHFFFAOYSA-N 1 2 474.001 3.994 1 0 JHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(c2nccs2)CC1 ZINC000034987759 563118128 /nfs/dbraw/zinc/11/81/28/563118128.db2.gz KGHRCTVPNFRKBB-MRXNPFEDSA-N 1 2 457.575 3.830 1 0 JHAFLO O=C1[C@@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1 ZINC000036382436 563127996 /nfs/dbraw/zinc/12/79/96/563127996.db2.gz JUPULFGADPJEMU-HXUWFJFHSA-N 1 2 494.393 3.646 3 0 JHAFLO CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCOCC1 ZINC000045191960 563176053 /nfs/dbraw/zinc/17/60/53/563176053.db2.gz AFZKWGSLARHOBC-QFIPXVFZSA-N 1 2 494.419 3.569 1 0 JHAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NC(=O)OCc4ccccc4)[C@@H](F)C3)c2c1 ZINC000058482513 563206603 /nfs/dbraw/zinc/20/66/03/563206603.db2.gz SBMZGCBFQFEYMO-ZRBLBEILSA-N 1 2 471.504 3.755 1 0 JHAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@@H](NC(=O)OCc4ccccc4)[C@@H](F)C3)c2c1 ZINC000058482513 563206604 /nfs/dbraw/zinc/20/66/04/563206604.db2.gz SBMZGCBFQFEYMO-ZRBLBEILSA-N 1 2 471.504 3.755 1 0 JHAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)O1 ZINC000061907150 563210606 /nfs/dbraw/zinc/21/06/06/563210606.db2.gz AEJUMNXDWSHSMN-XZOQPEGZSA-N 1 2 490.539 3.540 3 0 JHAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)O1 ZINC000061907150 563210607 /nfs/dbraw/zinc/21/06/07/563210607.db2.gz AEJUMNXDWSHSMN-XZOQPEGZSA-N 1 2 490.539 3.540 3 0 JHAFLO CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)sc2c1 ZINC000006577017 562937623 /nfs/dbraw/zinc/93/76/23/562937623.db2.gz JDDOOXUJRIZODY-UHFFFAOYSA-N 1 2 451.596 3.655 3 0 JHAFLO Fc1cccc(CCN2CC[NH+](C[C@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022930982 563018433 /nfs/dbraw/zinc/01/84/33/563018433.db2.gz ZIULJQIKRKMJNZ-JOCHJYFZSA-N 1 2 450.537 3.629 1 0 JHAFLO COc1cc[nH+]cc1/C(Br)=C/c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F ZINC000026189766 563024309 /nfs/dbraw/zinc/02/43/09/563024309.db2.gz RAHGVFHWFOBLQW-ZRPUOXIQSA-N 1 2 464.291 3.584 1 0 JHAFLO CC(C)(C)OC(=O)NCC(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028004924 563054486 /nfs/dbraw/zinc/05/44/86/563054486.db2.gz KBTFXJQCDDPMJV-QHCPKHFHSA-N 1 2 471.001 3.592 1 0 JHAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3COCc3ccco3)cc2)cc1 ZINC000028571919 563071144 /nfs/dbraw/zinc/07/11/44/563071144.db2.gz HPVNCPWBFIDQCW-UHFFFAOYSA-N 1 2 479.562 3.633 1 0 JHAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCC[NH+]3CCOCC3)nc(C)n2)s1 ZINC000028637323 563071872 /nfs/dbraw/zinc/07/18/72/563071872.db2.gz YJTBFVQGWQWLSH-UHFFFAOYSA-N 1 2 488.017 3.943 1 0 JHAFLO COc1cccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)c1 ZINC000028703545 563074921 /nfs/dbraw/zinc/07/49/21/563074921.db2.gz PQCIBFPSJBDHRR-OAQYLSRUSA-N 1 2 456.506 3.566 1 0 JHAFLO O=C([O-])c1cccc(N2CCC(C[NH+]3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)[nH+]1 ZINC000029133225 563097536 /nfs/dbraw/zinc/09/75/36/563097536.db2.gz TXYRXUAVFCQDBX-UHFFFAOYSA-N 1 2 459.974 3.685 1 0 JHAFLO COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2[nH]cc[nH+]2)c2ccc(Cl)cc2)[C@H]1O ZINC000029396506 563102191 /nfs/dbraw/zinc/10/21/91/563102191.db2.gz XPQNJJQQAZIHMI-QZNHQXDQSA-N 1 2 458.946 3.524 1 0 JHAFLO CCOc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5OC)CC4)ncc3C2)cc1OC ZINC000034870518 563117075 /nfs/dbraw/zinc/11/70/75/563117075.db2.gz CQLBPEDEGXXAED-UHFFFAOYSA-N 1 2 489.620 3.777 1 0 JHAFLO CCOc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5OC)CC4)ncc3C2)cc1OC ZINC000034870518 563117077 /nfs/dbraw/zinc/11/70/77/563117077.db2.gz CQLBPEDEGXXAED-UHFFFAOYSA-N 1 2 489.620 3.777 1 0 JHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(c2ccccn2)CC1 ZINC000034987764 563118073 /nfs/dbraw/zinc/11/80/73/563118073.db2.gz OULLPXCGBDZCBG-GOSISDBHSA-N 1 2 451.546 3.769 1 0 JHAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O ZINC000036386451 563128627 /nfs/dbraw/zinc/12/86/27/563128627.db2.gz LWHPIDONDLRWBV-DOUCHOMGSA-N 1 2 486.543 3.913 3 0 JHAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1F ZINC000040763980 563148056 /nfs/dbraw/zinc/14/80/56/563148056.db2.gz ZAPQKYRUGAVQPQ-JOCHJYFZSA-N 1 2 482.362 3.569 1 0 JHAFLO O=C(c1ccc2ccccc2c1)N1CCO[C@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000045319985 563187911 /nfs/dbraw/zinc/18/79/11/563187911.db2.gz HJTOUYVFHUQUBN-JOCHJYFZSA-N 1 2 464.529 3.922 1 0 JHAFLO Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCC[NH+]1CCOCC1 ZINC000049053201 563200146 /nfs/dbraw/zinc/20/01/46/563200146.db2.gz ZXMJHFMVWGWPPT-UHFFFAOYSA-N 1 2 458.921 3.843 1 0 JHAFLO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CC[NH+](Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 ZINC000049088953 563201780 /nfs/dbraw/zinc/20/17/80/563201780.db2.gz OSFVPJIVNYZLSH-LJAQVGFWSA-N 1 2 494.632 3.935 1 0 JHAFLO C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c1)c1ccccc1O2 ZINC000004111650 194379623 /nfs/dbraw/zinc/37/96/23/194379623.db2.gz HDXJVJPMDBWADI-CUNXSJBXSA-N 1 2 469.545 3.814 1 0 JHAFLO COc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c(O)c(C(N)=[NH2+])c1 ZINC000013474049 562966610 /nfs/dbraw/zinc/96/66/10/562966610.db2.gz DVCJENRAUPKDNO-UHFFFAOYSA-N 1 2 472.448 3.953 1 0 JHAFLO COc1ccccc1N1CC[NH+](Cc2[nH]c3c4ccccc4nc(=O)n3c2Br)CC1 ZINC000013780716 562991879 /nfs/dbraw/zinc/99/18/79/562991879.db2.gz AOHBOKIIAUCUDF-UHFFFAOYSA-N 1 2 468.355 3.681 1 0 JHAFLO COc1cc2c(cc1OCCOCC[NH+]1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000013803327 562994731 /nfs/dbraw/zinc/99/47/31/562994731.db2.gz SPRJHDMLXZXXRJ-UHFFFAOYSA-N 1 2 476.936 3.902 1 0 JHAFLO CCOC(=O)c1c2n(c3cc(N4CC[NH+](C)CC4)c(F)cc3c1=O)[C@@H](c1ccccc1)S2 ZINC000013883924 563004204 /nfs/dbraw/zinc/00/42/04/563004204.db2.gz VWEGGRDPTNBHIE-JOCHJYFZSA-N 1 2 453.539 3.722 1 0 JHAFLO COc1cc2c(cc1OC)C[N@H+](CCNC(=O)c1ccccc1NC(=O)c1ccccc1)CC2 ZINC000027714410 563050006 /nfs/dbraw/zinc/05/00/06/563050006.db2.gz SCQFRTPFUJVULZ-UHFFFAOYSA-N 1 2 459.546 3.744 1 0 JHAFLO COc1cc2c(cc1OC)C[N@@H+](CCNC(=O)c1ccccc1NC(=O)c1ccccc1)CC2 ZINC000027714410 563050007 /nfs/dbraw/zinc/05/00/07/563050007.db2.gz SCQFRTPFUJVULZ-UHFFFAOYSA-N 1 2 459.546 3.744 1 0 JHAFLO CC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028004287 563054502 /nfs/dbraw/zinc/05/45/02/563054502.db2.gz NACLMRMBLJHXKV-DCFHFQCYSA-N 1 2 481.040 3.716 1 0 JHAFLO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@H+](Cc2ccc(Br)cc2)C1 ZINC000029125607 563094838 /nfs/dbraw/zinc/09/48/38/563094838.db2.gz SRYQRHWBVZRSDY-GOSISDBHSA-N 1 2 484.316 3.588 1 0 JHAFLO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2ccc(Br)cc2)C1 ZINC000029125607 563094839 /nfs/dbraw/zinc/09/48/39/563094839.db2.gz SRYQRHWBVZRSDY-GOSISDBHSA-N 1 2 484.316 3.588 1 0 JHAFLO COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(C(F)(F)F)cc2)[C@@H]1O ZINC000029396511 563102256 /nfs/dbraw/zinc/10/22/56/563102256.db2.gz VJYLHVYFQVOBLB-FUPPJEDESA-N 1 2 492.498 3.890 1 0 JHAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC(C)(C)CO)nc2N)cc1I ZINC000040952982 563160200 /nfs/dbraw/zinc/16/02/00/563160200.db2.gz OLLXXVGRMYIESK-UHFFFAOYSA-N 1 2 472.327 3.771 1 0 JHAFLO CN1C(=O)COc2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc21 ZINC000043010468 563164075 /nfs/dbraw/zinc/16/40/75/563164075.db2.gz RQWNYHPNXBSKKQ-SBUREZEXSA-N 1 2 490.343 3.893 1 0 JHAFLO [NH3+]C(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000043076886 563166686 /nfs/dbraw/zinc/16/66/86/563166686.db2.gz LEIRLWNRJKDALU-UHFFFAOYSA-N 1 2 461.514 3.694 1 0 in-vivo JHAFLO Cc1c(C(=O)N[C@@H](C)C[NH+]2CCN(c3ncccn3)CC2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000045367236 563193266 /nfs/dbraw/zinc/19/32/66/563193266.db2.gz UZIXLCRFLODBNN-NRFANRHFSA-N 1 2 481.604 3.578 1 0 JHAFLO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2n[nH]c([C@H](C)[NH3+])n2)c1 ZINC000049032780 563198046 /nfs/dbraw/zinc/19/80/46/563198046.db2.gz DKXCCLFELAQACW-ZDUSSCGKSA-N 1 2 485.470 3.635 1 0 JHAFLO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CC[NH+](Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 ZINC000049088954 563201761 /nfs/dbraw/zinc/20/17/61/563201761.db2.gz OSFVPJIVNYZLSH-GDLZYMKVSA-N 1 2 494.632 3.935 1 0 JHAFLO O=C(NCCCc1ccncc1)N(CC[NH+]1CCOCC1)CCC12CC3CC(CC(C3)C1)C2 ZINC000058603682 563208428 /nfs/dbraw/zinc/20/84/28/563208428.db2.gz LMMNTCNHWQPJLR-UHFFFAOYSA-N 1 2 454.659 3.965 1 0 JHAFLO COCCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058650049 563208573 /nfs/dbraw/zinc/20/85/73/563208573.db2.gz GPILJWGVEGGWAL-FPJJECCMSA-N 1 2 477.540 3.865 1 0 JHAFLO O=C(Cc1ccccc1F)NC1CC[NH+](Cc2ccc(I)cc2)CC1 ZINC000013470637 562965385 /nfs/dbraw/zinc/96/53/85/562965385.db2.gz PRODIGWKNWNSIR-UHFFFAOYSA-N 1 2 452.311 3.754 1 0 JHAFLO CCOC(=O)[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 ZINC000013807285 562995318 /nfs/dbraw/zinc/99/53/18/562995318.db2.gz XIRHWMQXMARTED-FUHWJXTLSA-N 1 2 463.376 3.725 1 0 JHAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1 ZINC000013859888 563001722 /nfs/dbraw/zinc/00/17/22/563001722.db2.gz BTCOIJOGNYPDOY-FQEVSTJZSA-N 1 2 462.999 3.754 1 0 JHAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1 ZINC000013859888 563001724 /nfs/dbraw/zinc/00/17/24/563001724.db2.gz BTCOIJOGNYPDOY-FQEVSTJZSA-N 1 2 462.999 3.754 1 0 JHAFLO CCOC(=O)c1c(Cl)c(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1Cl)CCCC2 ZINC000013861951 563002680 /nfs/dbraw/zinc/00/26/80/563002680.db2.gz URBLRIPCIVXUMW-OAHLLOKOSA-N 1 2 451.354 3.975 1 0 JHAFLO CCOC(=O)c1cc2ccc(Br)cc2c(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c1 ZINC000013861942 563002688 /nfs/dbraw/zinc/00/26/88/563002688.db2.gz LROMFLPKEXQPSI-SFHVURJKSA-N 1 2 457.328 3.705 1 0 JHAFLO CCOC(=O)c1cc2ccc(Br)cc2c(CCn2c[nH+]c3c2NC=NC[C@H]3O)c1 ZINC000013861943 563002724 /nfs/dbraw/zinc/00/27/24/563002724.db2.gz LROMFLPKEXQPSI-GOSISDBHSA-N 1 2 457.328 3.705 1 0 JHAFLO Fc1cccc(CC[NH+]2CCN(CC(F)(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022931029 563018376 /nfs/dbraw/zinc/01/83/76/563018376.db2.gz TUAYXHNSNXKMSA-UHFFFAOYSA-N 1 2 468.527 3.926 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccsc4)CC3)[C@@H]1CO2 ZINC000026738287 563034549 /nfs/dbraw/zinc/03/45/49/563034549.db2.gz BSOFNSGMVOMVLM-MWXPQOEXSA-N 1 2 469.607 3.598 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C(\C)c4ccsc4)CC3)[C@@H]1CO2 ZINC000026738287 563034550 /nfs/dbraw/zinc/03/45/50/563034550.db2.gz BSOFNSGMVOMVLM-MWXPQOEXSA-N 1 2 469.607 3.598 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2 ZINC000026742847 563034763 /nfs/dbraw/zinc/03/47/63/563034763.db2.gz JBOWHEDUACRXHK-KJMIXQDXSA-N 1 2 469.607 3.598 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2 ZINC000026742847 563034765 /nfs/dbraw/zinc/03/47/65/563034765.db2.gz JBOWHEDUACRXHK-KJMIXQDXSA-N 1 2 469.607 3.598 1 0 JHAFLO CC(=O)N1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027989316 563053893 /nfs/dbraw/zinc/05/38/93/563053893.db2.gz JXNIGCDETYLKAE-HHHXNRCGSA-N 1 2 481.040 3.716 1 0 JHAFLO COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COCc2ccncc2)cc1 ZINC000028522353 563066539 /nfs/dbraw/zinc/06/65/39/563066539.db2.gz OHZGACXPQOZCJF-RUZDIDTESA-N 1 2 491.588 3.598 1 0 JHAFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 ZINC000043119118 563167214 /nfs/dbraw/zinc/16/72/14/563167214.db2.gz XSDOEMRWYBUNJU-VHPSJOIFSA-N 1 2 458.562 3.940 1 0 JHAFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 ZINC000043119118 563167215 /nfs/dbraw/zinc/16/72/15/563167215.db2.gz XSDOEMRWYBUNJU-VHPSJOIFSA-N 1 2 458.562 3.940 1 0 JHAFLO O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCC[NH+]2CCOCC2)c(F)c1 ZINC000049067491 563200856 /nfs/dbraw/zinc/20/08/56/563200856.db2.gz DYVQIUJPPVRSQK-UHFFFAOYSA-N 1 2 454.424 3.551 1 0 JHAFLO O=C(C1c2ccccc2-c2ccccc21)N1CC[NH+](C[C@@H](O)COc2cccc3ncccc32)CC1 ZINC000013652241 562981770 /nfs/dbraw/zinc/98/17/70/562981770.db2.gz PLKYUVMSQZFXNQ-OAQYLSRUSA-N 1 2 479.580 3.931 1 0 JHAFLO O=C(C1c2ccccc2-c2ccccc21)N1CC[NH+](C[C@H](O)COc2cccc3ncccc32)CC1 ZINC000013652242 562981808 /nfs/dbraw/zinc/98/18/08/562981808.db2.gz PLKYUVMSQZFXNQ-NRFANRHFSA-N 1 2 479.580 3.931 1 0 JHAFLO CCOC(=O)c1c(Cl)c(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c(c1Cl)CCCC2 ZINC000013861950 563002668 /nfs/dbraw/zinc/00/26/68/563002668.db2.gz URBLRIPCIVXUMW-HNNXBMFYSA-N 1 2 451.354 3.975 1 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCNc2c(=O)n(C)nc(-c3ccccc3)c2C(C)=O)CC1 ZINC000013863380 563003339 /nfs/dbraw/zinc/00/33/39/563003339.db2.gz IOWGBMSSVZVFKH-UHFFFAOYSA-N 1 2 496.011 3.546 1 0 JHAFLO COc1ccccc1N1CC[NH+](CCNc2c(=O)n(C)nc(-c3ccccc3)c2C(=O)C(C)C)CC1 ZINC000013863382 563003353 /nfs/dbraw/zinc/00/33/53/563003353.db2.gz KSGSACNIXHZDNP-UHFFFAOYSA-N 1 2 489.620 3.529 1 0 JHAFLO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000023360442 563020114 /nfs/dbraw/zinc/02/01/14/563020114.db2.gz RUXXRSDEOCYOTM-UHFFFAOYSA-N 1 2 470.957 3.570 1 0 JHAFLO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000023360442 563020115 /nfs/dbraw/zinc/02/01/15/563020115.db2.gz RUXXRSDEOCYOTM-UHFFFAOYSA-N 1 2 470.957 3.570 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccc(F)cc4F)CC3)[C@@H]1CO2 ZINC000026733925 563034344 /nfs/dbraw/zinc/03/43/44/563034344.db2.gz KOMMMRWKUHRBSF-NMDKTAKLSA-N 1 2 499.558 3.815 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C(\C)c4ccc(F)cc4F)CC3)[C@@H]1CO2 ZINC000026733925 563034345 /nfs/dbraw/zinc/03/43/45/563034345.db2.gz KOMMMRWKUHRBSF-NMDKTAKLSA-N 1 2 499.558 3.815 1 0 JHAFLO COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COCc2ccccn2)cc1 ZINC000028524663 563067250 /nfs/dbraw/zinc/06/72/50/563067250.db2.gz NFZBPJHVQWPRSE-RUZDIDTESA-N 1 2 491.588 3.598 1 0 JHAFLO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NCCCN1CCCC1=O ZINC000028822224 563080998 /nfs/dbraw/zinc/08/09/98/563080998.db2.gz VPPJFNTZLSAPMJ-UHFFFAOYSA-N 1 2 498.946 3.826 1 0 JHAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3[C@H]3Cc4ccccc4O3)cc2)cc1 ZINC000038156537 563132683 /nfs/dbraw/zinc/13/26/83/563132683.db2.gz QIQRAKCFXVLSCW-JOCHJYFZSA-N 1 2 487.585 4.000 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1CCCN1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCC[N@@H+]12 ZINC000049114039 563202757 /nfs/dbraw/zinc/20/27/57/563202757.db2.gz KDUZXSLQFTZKGG-KZTDQWPFSA-N 1 2 469.372 3.931 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1CCCN1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCC[N@H+]12 ZINC000049114039 563202758 /nfs/dbraw/zinc/20/27/58/563202758.db2.gz KDUZXSLQFTZKGG-KZTDQWPFSA-N 1 2 469.372 3.931 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1CCC[N@@H+]1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 ZINC000049114039 563202759 /nfs/dbraw/zinc/20/27/59/563202759.db2.gz KDUZXSLQFTZKGG-KZTDQWPFSA-N 1 2 469.372 3.931 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1CCC[N@H+]1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 ZINC000049114039 563202760 /nfs/dbraw/zinc/20/27/60/563202760.db2.gz KDUZXSLQFTZKGG-KZTDQWPFSA-N 1 2 469.372 3.931 1 0 JHAFLO Cc1ccccc1NC(=O)C[NH+]1CCN(c2nnc(Cc3ccncc3)c3ccccc32)CC1 ZINC000058602669 563208387 /nfs/dbraw/zinc/20/83/87/563208387.db2.gz JCLRXOHAJXBKAR-UHFFFAOYSA-N 1 2 452.562 3.685 1 0 JHAFLO COc1cc2nncc(-c3c[nH+]c(N4CCC(O)(c5ccccn5)CC4)c(C)c3)c2cc1OC ZINC000059050127 563208722 /nfs/dbraw/zinc/20/87/22/563208722.db2.gz FWHNWZGLIZUVGC-UHFFFAOYSA-N 1 2 457.534 3.900 1 0 JHAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2C)C1 ZINC000059545793 563209078 /nfs/dbraw/zinc/20/90/78/563209078.db2.gz FBYQWTUWWOQMNT-SOGBHIHOSA-N 1 2 466.991 3.517 1 0 JHAFLO Cc1ncoc1C(=O)NCC1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1[N@@H+]2Cc1ccco1 ZINC000061921158 563210933 /nfs/dbraw/zinc/21/09/33/563210933.db2.gz JRZGJPCRGRUZLX-FDDCHVKYSA-N 1 2 481.574 3.600 3 0 JHAFLO Cc1ncoc1C(=O)NCC1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1[N@H+]2Cc1ccco1 ZINC000061921158 563210934 /nfs/dbraw/zinc/21/09/34/563210934.db2.gz JRZGJPCRGRUZLX-FDDCHVKYSA-N 1 2 481.574 3.600 3 0 JHAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000013779672 562991576 /nfs/dbraw/zinc/99/15/76/562991576.db2.gz XSDARYRXXMUVBS-UHFFFAOYSA-N 1 2 457.640 3.971 1 0 JHAFLO O[C@@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935759 563019016 /nfs/dbraw/zinc/01/90/16/563019016.db2.gz OXJDZJMHDWKDKV-GGAORHGYSA-N 1 2 495.052 3.867 1 0 JHAFLO CC(C)(C)c1ccc(CN2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000028572374 563071290 /nfs/dbraw/zinc/07/12/90/563071290.db2.gz RJZVLRJSJAUFFU-AREMUKBSSA-N 1 2 469.580 3.559 1 0 JHAFLO COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1 ZINC000028703556 563074917 /nfs/dbraw/zinc/07/49/17/563074917.db2.gz UNYMWSTWKGIIOC-OAQYLSRUSA-N 1 2 456.506 3.566 1 0 JHAFLO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccc(C(=O)c3ccccc3)cc2)C1 ZINC000028959602 563088810 /nfs/dbraw/zinc/08/88/10/563088810.db2.gz DPQQXFTYDXRDNU-HSZRJFAPSA-N 1 2 452.551 3.918 1 0 JHAFLO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C(=O)c3ccccc3)cc2)C1 ZINC000028959602 563088811 /nfs/dbraw/zinc/08/88/11/563088811.db2.gz DPQQXFTYDXRDNU-HSZRJFAPSA-N 1 2 452.551 3.918 1 0 JHAFLO COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(Cl)cc2)[C@@H]1O ZINC000029401103 563102467 /nfs/dbraw/zinc/10/24/67/563102467.db2.gz XPQNJJQQAZIHMI-GIWBLDEGSA-N 1 2 458.946 3.524 1 0 JHAFLO CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O ZINC000039136227 563136254 /nfs/dbraw/zinc/13/62/54/563136254.db2.gz LYINTIKJROJCGF-UHFFFAOYSA-N 1 2 490.608 3.970 1 0 in-vitro JHAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2cccnc2)cc1OC ZINC000040422732 563142005 /nfs/dbraw/zinc/14/20/05/563142005.db2.gz QXTAWNHYFDPOOV-QHCPKHFHSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2cccnc2)cc1OC ZINC000040422732 563142006 /nfs/dbraw/zinc/14/20/06/563142006.db2.gz QXTAWNHYFDPOOV-QHCPKHFHSA-N 1 2 491.588 3.574 1 0 JHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)C[NH+]1CCN(c2ccccn2)CC1 ZINC000045371642 563193769 /nfs/dbraw/zinc/19/37/69/563193769.db2.gz OULLPXCGBDZCBG-SFHVURJKSA-N 1 2 451.546 3.769 1 0 JHAFLO CC(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C)CC2)c(C(=O)c2ccccc2)c1 ZINC000045391150 563195080 /nfs/dbraw/zinc/19/50/80/563195080.db2.gz XQWUFIYFBUXPPP-SANMLTNESA-N 1 2 470.573 3.803 1 0 JHAFLO O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000049054138 563200391 /nfs/dbraw/zinc/20/03/91/563200391.db2.gz DFPKZCJZBNAADL-UHFFFAOYSA-N 1 2 454.424 3.551 1 0 JHAFLO CN(C(=O)C1CCCCC1)[C@H](Cc1ccccc1)C[NH+]1CCN(c2nsnc2Cl)CC1 ZINC000000589373 562918076 /nfs/dbraw/zinc/91/80/76/562918076.db2.gz NCBLHOIYRNPNIJ-HXUWFJFHSA-N 1 2 462.063 3.964 1 0 JHAFLO CCOC(=O)c1c2n(c3cc(N4CC[NH+](C)CC4)c(F)cc3c1=O)[C@H](c1ccccc1)S2 ZINC000003777775 562927841 /nfs/dbraw/zinc/92/78/41/562927841.db2.gz VWEGGRDPTNBHIE-QFIPXVFZSA-N 1 2 453.539 3.722 1 0 JHAFLO Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000010013247 562957153 /nfs/dbraw/zinc/95/71/53/562957153.db2.gz OVIBZLIPIVHWMZ-UHFFFAOYSA-N 1 2 499.644 3.684 3 0 JHAFLO CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471097 562965455 /nfs/dbraw/zinc/96/54/55/562965455.db2.gz CBWXXWKUMAETMN-UHFFFAOYSA-N 1 2 452.700 3.712 1 0 JHAFLO CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471097 562965458 /nfs/dbraw/zinc/96/54/58/562965458.db2.gz CBWXXWKUMAETMN-UHFFFAOYSA-N 1 2 452.700 3.712 1 0 JHAFLO COc1cccc(C(=O)N(Cc2cc3cc4c(cc3[nH+]c2N(C)C)OCO4)C[C@@H]2CCCO2)c1 ZINC000020295812 563015982 /nfs/dbraw/zinc/01/59/82/563015982.db2.gz KKXWVTPEXDUJQE-NRFANRHFSA-N 1 2 463.534 3.860 1 0 JHAFLO CC(=O)N1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817166 563079661 /nfs/dbraw/zinc/07/96/61/563079661.db2.gz NFDDLNNYPCZJSB-UHFFFAOYSA-N 1 2 498.566 3.674 1 0 JHAFLO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029392838 563101859 /nfs/dbraw/zinc/10/18/59/563101859.db2.gz KRHQOBKALSRNJX-YFNKSVMNSA-N 1 2 482.600 3.577 1 0 JHAFLO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029392838 563101861 /nfs/dbraw/zinc/10/18/61/563101861.db2.gz KRHQOBKALSRNJX-YFNKSVMNSA-N 1 2 482.600 3.577 1 0 JHAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1 ZINC000034014527 563111803 /nfs/dbraw/zinc/11/18/03/563111803.db2.gz PANBMHHKBRMYAL-UHFFFAOYSA-N 1 2 476.602 3.558 1 0 in-vivo JHAFLO CN(Cc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1 ZINC000036349093 563126525 /nfs/dbraw/zinc/12/65/25/563126525.db2.gz ZVQNYKZBGIWMBC-UHFFFAOYSA-N 1 2 488.617 3.960 1 0 JHAFLO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH+]5CCOCC5)C4)C3)cc2)cc1 ZINC000036351804 563127067 /nfs/dbraw/zinc/12/70/67/563127067.db2.gz JWONWPTUHWWFID-RRPNLBNLSA-N 1 2 490.648 3.589 1 0 JHAFLO CCCCN(CCCNC(=S)NCCCc1c[nH+]c[nH]1)c1ccc(Br)cn1 ZINC000036382092 563127850 /nfs/dbraw/zinc/12/78/50/563127850.db2.gz HQWAEGQRZDJNPK-UHFFFAOYSA-N 1 2 453.454 3.661 3 0 JHAFLO CCCCN(CCCNC(=S)NCCCc1c[nH]c[nH+]1)c1ccc(Br)cn1 ZINC000036382092 563127852 /nfs/dbraw/zinc/12/78/52/563127852.db2.gz HQWAEGQRZDJNPK-UHFFFAOYSA-N 1 2 453.454 3.661 3 0 JHAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O ZINC000036386449 563128698 /nfs/dbraw/zinc/12/86/98/563128698.db2.gz KFJXCIWOHMZCQB-VIDGLSEISA-N 1 2 498.579 3.782 3 0 JHAFLO C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cc[nH+]c2)c1 ZINC000040956934 563161058 /nfs/dbraw/zinc/16/10/58/563161058.db2.gz OWXLGMVYEVITDZ-OAHLLOKOSA-N 1 2 468.476 3.930 1 0 JHAFLO C[NH+]1CCN(c2ccc(-c3ccc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)cc3)cn2)CC1 ZINC000045352908 563192026 /nfs/dbraw/zinc/19/20/26/563192026.db2.gz FACALLKSBYJZBY-UHFFFAOYSA-N 1 2 472.520 3.701 1 0 JHAFLO COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COCc2cccnc2)cc1 ZINC000052627013 563204863 /nfs/dbraw/zinc/20/48/63/563204863.db2.gz WPYDZJMOARSIDS-RUZDIDTESA-N 1 2 491.588 3.598 1 0 JHAFLO COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2[nH]cc[nH+]2)c2ccc(Cl)cc2)[C@H]1O ZINC000006716820 562938180 /nfs/dbraw/zinc/93/81/80/562938180.db2.gz XPQNJJQQAZIHMI-XJUOHMSHSA-N 1 2 458.946 3.524 1 0 JHAFLO O=C(c1ccco1)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@H]1CCCO1 ZINC000012079083 562959144 /nfs/dbraw/zinc/95/91/44/562959144.db2.gz CXNZBPVNBJPTFP-HSZRJFAPSA-N 1 2 461.562 3.975 1 0 JHAFLO CS(=O)(=O)c1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000013586567 562976740 /nfs/dbraw/zinc/97/67/40/562976740.db2.gz NXWSVHVNLWEBAY-XMMPIXPASA-N 1 2 483.678 3.966 1 0 JHAFLO CN(c1[nH+]cccc1NC1(C)CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758751 562989044 /nfs/dbraw/zinc/98/90/44/562989044.db2.gz FCPCXQILQCXUHL-UHFFFAOYSA-N 1 2 496.637 3.640 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1CCc1ccccc1 ZINC000013813388 562995938 /nfs/dbraw/zinc/99/59/38/562995938.db2.gz OMODHEKCMZABQT-NRFANRHFSA-N 1 2 489.439 3.955 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1CCc1ccccc1 ZINC000013813388 562995939 /nfs/dbraw/zinc/99/59/39/562995939.db2.gz OMODHEKCMZABQT-NRFANRHFSA-N 1 2 489.439 3.955 1 0 JHAFLO CC(C)(C)OC(=O)NCC(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028004920 563054507 /nfs/dbraw/zinc/05/45/07/563054507.db2.gz KBTFXJQCDDPMJV-HSZRJFAPSA-N 1 2 471.001 3.592 1 0 JHAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000036386447 563128687 /nfs/dbraw/zinc/12/86/87/563128687.db2.gz QJSRMTGPQKOOFO-PIXQIBFHSA-N 1 2 452.526 3.716 3 0 JHAFLO C[C@]12CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040617253 563146971 /nfs/dbraw/zinc/14/69/71/563146971.db2.gz PLZLWFJFOYDFBB-IAXFUQHESA-N 1 2 489.660 3.956 1 0 JHAFLO C[C@@H]1C[N@H+](CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040951117 563159554 /nfs/dbraw/zinc/15/95/54/563159554.db2.gz ZDTHFYADKAQRCA-GCJKJVERSA-N 1 2 497.583 3.668 1 0 JHAFLO C[C@@H]1C[N@@H+](CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040951117 563159555 /nfs/dbraw/zinc/15/95/55/563159555.db2.gz ZDTHFYADKAQRCA-GCJKJVERSA-N 1 2 497.583 3.668 1 0 JHAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)nc1-c1ccccc1 ZINC000045391661 563195167 /nfs/dbraw/zinc/19/51/67/563195167.db2.gz GTTKYBQOSRZOCU-HXUWFJFHSA-N 1 2 468.561 3.739 1 0 JHAFLO O=C(c1cnccn1)N1CC[NH+](CCCNc2nnc(-c3ccccc3)c3c2cc2ccccn23)CC1 ZINC000049067887 563200907 /nfs/dbraw/zinc/20/09/07/563200907.db2.gz UBFOHSDZACWGDX-UHFFFAOYSA-N 1 2 492.587 3.600 1 0 JHAFLO COc1ccccc1[C@H]1C[N@H+](CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000012049054 562959030 /nfs/dbraw/zinc/95/90/30/562959030.db2.gz FJJKTGJZVQQJJV-XRKRLSELSA-N 1 2 487.600 3.998 1 0 JHAFLO COc1ccccc1[C@H]1C[N@@H+](CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000012049054 562959032 /nfs/dbraw/zinc/95/90/32/562959032.db2.gz FJJKTGJZVQQJJV-XRKRLSELSA-N 1 2 487.600 3.998 1 0 JHAFLO CN1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471086 562965501 /nfs/dbraw/zinc/96/55/01/562965501.db2.gz BVWNSRHZVHDVLM-UHFFFAOYSA-N 1 2 476.672 3.846 1 0 JHAFLO CN1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471086 562965503 /nfs/dbraw/zinc/96/55/03/562965503.db2.gz BVWNSRHZVHDVLM-UHFFFAOYSA-N 1 2 476.672 3.846 1 0 JHAFLO CS(=O)(=O)c1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000013586568 562976751 /nfs/dbraw/zinc/97/67/51/562976751.db2.gz NXWSVHVNLWEBAY-DEOSSOPVSA-N 1 2 483.678 3.966 1 0 JHAFLO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013813916 562996146 /nfs/dbraw/zinc/99/61/46/562996146.db2.gz JZBQTPFUQPRRKJ-UHFFFAOYSA-N 1 2 457.880 3.929 1 0 JHAFLO COc1cc(OC)c([C@H](CC[NH+]2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c2oc(=O)ccc12 ZINC000013814824 562996293 /nfs/dbraw/zinc/99/62/93/562996293.db2.gz AJMMUFDMYIPHLE-GOSISDBHSA-N 1 2 499.560 3.690 1 0 JHAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)cc1)C1CC1 ZINC000013859886 563001686 /nfs/dbraw/zinc/00/16/86/563001686.db2.gz SJDGVHQTEPPTSY-IBGZPJMESA-N 1 2 462.999 3.754 1 0 JHAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)cc1)C1CC1 ZINC000013859886 563001687 /nfs/dbraw/zinc/00/16/87/563001687.db2.gz SJDGVHQTEPPTSY-IBGZPJMESA-N 1 2 462.999 3.754 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4cc(F)ccc4F)CC3)[C@@H]1CO2 ZINC000022582170 563017198 /nfs/dbraw/zinc/01/71/98/563017198.db2.gz NDIXVNRNAFQAJZ-HNQXZTCOSA-N 1 2 499.558 3.815 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C(C)=C/c4cc(F)ccc4F)CC3)[C@@H]1CO2 ZINC000022582170 563017200 /nfs/dbraw/zinc/01/72/00/563017200.db2.gz NDIXVNRNAFQAJZ-HNQXZTCOSA-N 1 2 499.558 3.815 1 0 JHAFLO O[C@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935762 563019040 /nfs/dbraw/zinc/01/90/40/563019040.db2.gz OXJDZJMHDWKDKV-GMAHTHKFSA-N 1 2 495.052 3.867 1 0 JHAFLO CC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028004277 563054424 /nfs/dbraw/zinc/05/44/24/563054424.db2.gz NACLMRMBLJHXKV-CCLHPLFOSA-N 1 2 481.040 3.716 1 0 JHAFLO O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(C2=[NH+]CCN2)c1 ZINC000028951775 563087295 /nfs/dbraw/zinc/08/72/95/563087295.db2.gz QDDQDPRUOSGUNC-UHFFFAOYSA-N 1 2 451.433 3.617 1 0 JHAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH+]c[nH]1)OCCc1c[nH]c2ccccc12 ZINC000029565295 563107321 /nfs/dbraw/zinc/10/73/21/563107321.db2.gz XSPXCFFWWXNIEV-VWLOTQADSA-N 1 2 484.560 3.611 1 0 JHAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c[nH+]1)OCCc1c[nH]c2ccccc12 ZINC000029565295 563107323 /nfs/dbraw/zinc/10/73/23/563107323.db2.gz XSPXCFFWWXNIEV-VWLOTQADSA-N 1 2 484.560 3.611 1 0 JHAFLO CC[C@H](C)Sc1ccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386541 563128939 /nfs/dbraw/zinc/12/89/39/563128939.db2.gz HIQIMLAOWGRQTI-QKUXXOOPSA-N 1 2 480.630 3.997 3 0 JHAFLO CSc1ccc(C[NH2+][C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040428799 563143160 /nfs/dbraw/zinc/14/31/60/563143160.db2.gz WBPSLXPFDYXHRH-SFTDATJTSA-N 1 2 494.583 3.957 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000261163865 581100633 /nfs/dbraw/zinc/10/06/33/581100633.db2.gz RISGGZVWVXRFHC-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000261163865 581100634 /nfs/dbraw/zinc/10/06/34/581100634.db2.gz RISGGZVWVXRFHC-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO C[C@]12C[C@H](NC(=O)N1c1ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc1)c1ccccc1O2 ZINC000004077973 194375242 /nfs/dbraw/zinc/37/52/42/194375242.db2.gz FQTXMIQZOZAOMM-CUNXSJBXSA-N 1 2 469.545 3.814 1 0 JHAFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)[nH+]c2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 ZINC000085594684 560064303 /nfs/dbraw/zinc/06/43/03/560064303.db2.gz LYKHZWHDCZBGBL-DUZLIIFKSA-N 1 2 492.572 3.900 1 0 biogenic,in-vitro JHAFLO COc1c(C(=O)NCC[NH+]2CCN(c3ccccn3)CC2)cc(Br)c2ccccc21 ZINC000000592384 562918091 /nfs/dbraw/zinc/91/80/91/562918091.db2.gz KDPMUYMEKOJROI-UHFFFAOYSA-N 1 2 469.383 3.558 1 0 JHAFLO COc1cccc(C(=O)N(Cc2cc3cc4c(cc3[nH+]c2N(C)C)OCO4)C[C@H]2CCCO2)c1 ZINC000020295816 563016040 /nfs/dbraw/zinc/01/60/40/563016040.db2.gz KKXWVTPEXDUJQE-OAQYLSRUSA-N 1 2 463.534 3.860 1 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCn2c(C)nc3c4ccccc4[nH]c3c2=O)CC1 ZINC000028604190 563071553 /nfs/dbraw/zinc/07/15/53/563071553.db2.gz AMDQVJAWEJXJFN-UHFFFAOYSA-N 1 2 451.958 3.670 1 0 JHAFLO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)[NH+]2CCN(C)CC2)s1 ZINC000028827413 563083199 /nfs/dbraw/zinc/08/31/99/563083199.db2.gz YTOWKDLRTMAILU-UZLBHIALSA-N 1 2 493.624 3.504 1 0 JHAFLO C[N@@H+]1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948636 563086650 /nfs/dbraw/zinc/08/66/50/563086650.db2.gz ARPFWVKYXJZULB-SJORKVTESA-N 1 2 472.014 3.737 1 0 JHAFLO C[N@H+]1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948636 563086651 /nfs/dbraw/zinc/08/66/51/563086651.db2.gz ARPFWVKYXJZULB-SJORKVTESA-N 1 2 472.014 3.737 1 0 JHAFLO NC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccccc12 ZINC000043021470 563165080 /nfs/dbraw/zinc/16/50/80/563165080.db2.gz QQLFJKPTAVDLCF-UHFFFAOYSA-N 1 2 477.571 3.789 1 0 JHAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1 ZINC000045364401 563192834 /nfs/dbraw/zinc/19/28/34/563192834.db2.gz OETMGSJJLMYDNZ-KRWDZBQOSA-N 1 2 498.400 3.986 1 0 JHAFLO O=C(Cc1ccccc1Cl)Nc1cc(Br)ccc1OCC[NH+]1CCOCC1 ZINC000058541440 563207152 /nfs/dbraw/zinc/20/71/52/563207152.db2.gz AWKVIEFCENKASB-UHFFFAOYSA-N 1 2 453.764 3.995 1 0 JHAFLO Cc1cccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000013454730 562965001 /nfs/dbraw/zinc/96/50/01/562965001.db2.gz LRBIOTSODMGLHL-URXFXBBRSA-N 1 2 476.581 3.843 3 0 JHAFLO Cc1cccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000013454730 562965002 /nfs/dbraw/zinc/96/50/02/562965002.db2.gz LRBIOTSODMGLHL-URXFXBBRSA-N 1 2 476.581 3.843 3 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1 ZINC000013558470 562974391 /nfs/dbraw/zinc/97/43/91/562974391.db2.gz NEOHSJQWGLMTFM-UHFFFAOYSA-N 1 2 479.968 3.844 1 0 JHAFLO C[NH+]1CCN(C(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575983 563016253 /nfs/dbraw/zinc/01/62/53/563016253.db2.gz CKUWHQIKERGMNN-UHFFFAOYSA-N 1 2 489.567 3.653 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930664 563018339 /nfs/dbraw/zinc/01/83/39/563018339.db2.gz YMYZKGIHGMHZDL-WCABUNDNSA-N 1 2 463.578 3.536 1 0 JHAFLO CCN1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026376386 563026214 /nfs/dbraw/zinc/02/62/14/563026214.db2.gz NYGVMFLFMGJQCG-NOZRDPDXSA-N 1 2 454.565 3.917 1 0 JHAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccn3cc[nH+]c3c2)CC1 ZINC000029055872 563093603 /nfs/dbraw/zinc/09/36/03/563093603.db2.gz DNOZZHSLAHMXSN-UHFFFAOYSA-N 1 2 482.993 3.654 1 0 JHAFLO CC[C@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000036382408 563128020 /nfs/dbraw/zinc/12/80/20/563128020.db2.gz XBJLHNFERKTSDR-JOCHJYFZSA-N 1 2 458.566 3.549 3 0 JHAFLO O=C(c1[nH]c2ccccc2c1I)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000040918908 563156459 /nfs/dbraw/zinc/15/64/59/563156459.db2.gz RDOOQJRXSUHICS-UHFFFAOYSA-N 1 2 463.294 3.870 1 0 JHAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)C[N@@H+](CC[C@@H](C)c1ccccc1)CC2 ZINC000045339255 563191044 /nfs/dbraw/zinc/19/10/44/563191044.db2.gz LAJMWCASRKUMKA-QGZVFWFLSA-N 1 2 462.637 3.871 1 0 JHAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)C[N@H+](CC[C@@H](C)c1ccccc1)CC2 ZINC000045339255 563191046 /nfs/dbraw/zinc/19/10/46/563191046.db2.gz LAJMWCASRKUMKA-QGZVFWFLSA-N 1 2 462.637 3.871 1 0 JHAFLO Cc1cccc(Cl)c1Nc1nc2cc(N(C)CC[NH+]3CCOCC3)ncc2n2cncc12 ZINC000013582060 562975898 /nfs/dbraw/zinc/97/58/98/562975898.db2.gz RYSKUDFPONSDGE-UHFFFAOYSA-N 1 2 451.962 3.751 1 0 JHAFLO CCCCN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1)C(C)=O ZINC000013746533 562987999 /nfs/dbraw/zinc/98/79/99/562987999.db2.gz MTGQTFWECVYJBZ-RUZDIDTESA-N 1 2 489.664 3.666 1 0 JHAFLO COc1ccccc1N1CC[NH+](Cc2c(Br)[nH]c3c4ccccc4nc(=O)n23)CC1 ZINC000013780720 562991868 /nfs/dbraw/zinc/99/18/68/562991868.db2.gz SQLAWIQQCRSIOA-UHFFFAOYSA-N 1 2 468.355 3.681 1 0 JHAFLO C=CC(=O)N(CCC[NH+]1CCOCC1)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000013861826 563002612 /nfs/dbraw/zinc/00/26/12/563002612.db2.gz OCBRGIXVRJXGMM-UHFFFAOYSA-N 1 2 497.397 3.772 1 0 JHAFLO CCn1c2c(c(C)nn2-c2ccccc2)c(C)c(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1=O ZINC000015942479 563012517 /nfs/dbraw/zinc/01/25/17/563012517.db2.gz WKYCPHRSVWMGOO-UHFFFAOYSA-N 1 2 484.604 3.500 3 0 JHAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000016051976 563012940 /nfs/dbraw/zinc/01/29/40/563012940.db2.gz ARPFWVKYXJZULB-IAGOWNOFSA-N 1 2 472.014 3.737 1 0 in-vivo JHAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000016051976 563012941 /nfs/dbraw/zinc/01/29/41/563012941.db2.gz ARPFWVKYXJZULB-IAGOWNOFSA-N 1 2 472.014 3.737 1 0 in-vivo JHAFLO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)N3CC=C(c4ccccc4)CC3)cc2[nH]c1=S ZINC000020645535 563016446 /nfs/dbraw/zinc/01/64/46/563016446.db2.gz CAVQCYVCIAIYBV-UHFFFAOYSA-N 1 2 462.619 3.957 1 0 JHAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCC[NH+]3CCOCC3)ncn2)s1 ZINC000028386110 563063289 /nfs/dbraw/zinc/06/32/89/563063289.db2.gz GROXMMDEKZLOIW-UHFFFAOYSA-N 1 2 473.990 3.635 1 0 JHAFLO O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2cc[nH+]c2)cc1F ZINC000028979458 563090423 /nfs/dbraw/zinc/09/04/23/563090423.db2.gz UMZRAXUPAKFDQI-NRFANRHFSA-N 1 2 484.940 3.902 1 0 JHAFLO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029394708 563102098 /nfs/dbraw/zinc/10/20/98/563102098.db2.gz KRHQOBKALSRNJX-OEMFJLHTSA-N 1 2 482.600 3.577 1 0 JHAFLO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029394708 563102100 /nfs/dbraw/zinc/10/21/00/563102100.db2.gz KRHQOBKALSRNJX-OEMFJLHTSA-N 1 2 482.600 3.577 1 0 JHAFLO COc1ccc([C@H]2[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000033362990 563110509 /nfs/dbraw/zinc/11/05/09/563110509.db2.gz NHEUONUZMQMKLV-SVBPBHIXSA-N 1 2 491.632 3.757 3 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N=C2C)CC1 ZINC000040939574 563158709 /nfs/dbraw/zinc/15/87/09/563158709.db2.gz GXIHDCBHBVUTQG-DHIUTWEWSA-N 1 2 471.026 3.947 1 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N=C2C)CC1 ZINC000040939571 563158719 /nfs/dbraw/zinc/15/87/19/563158719.db2.gz GXIHDCBHBVUTQG-PKTZIBPZSA-N 1 2 471.026 3.947 1 0 JHAFLO C=CC(=O)N(C)c1nc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Cc1ccc(F)c(Cl)c1 ZINC000040950978 563159576 /nfs/dbraw/zinc/15/95/76/563159576.db2.gz VXEXAYDHCLMXFS-UHFFFAOYSA-N 1 2 499.974 3.658 1 0 JHAFLO CCCNc1ccc(-c2cc3c(C4CCN(S(=O)(=O)CC)CC4)c[nH]c3c(C(N)=O)c2)c[nH+]1 ZINC000045227357 563180019 /nfs/dbraw/zinc/18/00/19/563180019.db2.gz VRBKEFZXBXYDBF-UHFFFAOYSA-N 1 2 469.611 3.680 1 0 JHAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NC(=O)OCc4ccccc4)[C@H](F)C3)c2c1 ZINC000045302279 563186310 /nfs/dbraw/zinc/18/63/10/563186310.db2.gz SBMZGCBFQFEYMO-ZLNRFVROSA-N 1 2 471.504 3.755 1 0 JHAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@@H](NC(=O)OCc4ccccc4)[C@H](F)C3)c2c1 ZINC000045302279 563186311 /nfs/dbraw/zinc/18/63/11/563186311.db2.gz SBMZGCBFQFEYMO-ZLNRFVROSA-N 1 2 471.504 3.755 1 0 JHAFLO Cc1ccc(F)cc1NC(=O)C[NH+]1CCN(c2nnc(Cc3ccncc3)c3ccccc32)CC1 ZINC000058603535 563208447 /nfs/dbraw/zinc/20/84/47/563208447.db2.gz QUDRACQNWGVLMK-UHFFFAOYSA-N 1 2 470.552 3.824 1 0 JHAFLO NC(=O)C1CCN(Cc2c(Cl)c(Cl)c(C[NH+]3CCC(C(N)=O)CC3)c(Cl)c2Cl)CC1 ZINC000001659432 562922889 /nfs/dbraw/zinc/92/28/89/562922889.db2.gz ZQBBWCOWZQHQSH-UHFFFAOYSA-N 1 2 496.266 3.695 1 0 JHAFLO O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020414988 563016073 /nfs/dbraw/zinc/01/60/73/563016073.db2.gz KKXJSGFNAUEGMO-UHFFFAOYSA-N 1 2 464.591 3.973 3 0 JHAFLO CCN1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026376384 563026260 /nfs/dbraw/zinc/02/62/60/563026260.db2.gz NYGVMFLFMGJQCG-ILBGXUMGSA-N 1 2 454.565 3.917 1 0 JHAFLO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NC[C@H]1CCCO1 ZINC000028822220 563081014 /nfs/dbraw/zinc/08/10/14/563081014.db2.gz HSMZHFBSOHUDRO-CQSZACIVSA-N 1 2 457.893 3.992 1 0 JHAFLO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000029125557 563094770 /nfs/dbraw/zinc/09/47/70/563094770.db2.gz JCLOGAKOGSQJRI-OAHLLOKOSA-N 1 2 489.325 3.715 1 0 JHAFLO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000029125557 563094772 /nfs/dbraw/zinc/09/47/72/563094772.db2.gz JCLOGAKOGSQJRI-OAHLLOKOSA-N 1 2 489.325 3.715 1 0 JHAFLO NC(=O)[C@H](Cc1c[nH+]c[nH]1)N(Cc1cc(-c2ccccc2)on1)Cc1cccc(Br)c1 ZINC000029559093 563106898 /nfs/dbraw/zinc/10/68/98/563106898.db2.gz CEYZTLVBILUAJF-NRFANRHFSA-N 1 2 480.366 3.926 1 0 JHAFLO NC(=O)[C@H](Cc1c[nH]c[nH+]1)N(Cc1cc(-c2ccccc2)on1)Cc1cccc(Br)c1 ZINC000029559093 563106900 /nfs/dbraw/zinc/10/69/00/563106900.db2.gz CEYZTLVBILUAJF-NRFANRHFSA-N 1 2 480.366 3.926 1 0 JHAFLO O=C(NC1CC[NH+](Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036126724 563122505 /nfs/dbraw/zinc/12/25/05/563122505.db2.gz MHZCWVOMNJUVMC-UHFFFAOYSA-N 1 2 458.873 3.709 1 0 JHAFLO COc1ccccc1[C@H]1C[N@H+](CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000039353598 563136709 /nfs/dbraw/zinc/13/67/09/563136709.db2.gz FJJKTGJZVQQJJV-PXJZQJOASA-N 1 2 487.600 3.998 1 0 JHAFLO COc1ccccc1[C@H]1C[N@@H+](CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000039353598 563136710 /nfs/dbraw/zinc/13/67/10/563136710.db2.gz FJJKTGJZVQQJJV-PXJZQJOASA-N 1 2 487.600 3.998 1 0 JHAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc3c(c1)OCO3)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040423566 563142423 /nfs/dbraw/zinc/14/24/23/563142423.db2.gz QONDXCRQUGCFSH-HSZRJFAPSA-N 1 2 474.557 3.891 1 0 JHAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc3c(c1)OCO3)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040423566 563142425 /nfs/dbraw/zinc/14/24/25/563142425.db2.gz QONDXCRQUGCFSH-HSZRJFAPSA-N 1 2 474.557 3.891 1 0 JHAFLO O=C1C[N@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CNCC(F)(F)F)ccc2C1 ZINC000040568537 563146287 /nfs/dbraw/zinc/14/62/87/563146287.db2.gz BZZAXSZUWDZRBM-QHCPKHFHSA-N 1 2 463.519 3.722 1 0 JHAFLO O=C1C[N@@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CNCC(F)(F)F)ccc2C1 ZINC000040568537 563146288 /nfs/dbraw/zinc/14/62/88/563146288.db2.gz BZZAXSZUWDZRBM-QHCPKHFHSA-N 1 2 463.519 3.722 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1CCc1ccccc1 ZINC000261149000 581100763 /nfs/dbraw/zinc/10/07/63/581100763.db2.gz OMODHEKCMZABQT-OAQYLSRUSA-N 1 2 489.439 3.955 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1CCc1ccccc1 ZINC000261149000 581100764 /nfs/dbraw/zinc/10/07/64/581100764.db2.gz OMODHEKCMZABQT-OAQYLSRUSA-N 1 2 489.439 3.955 1 0 JHAFLO O[C@@H]1CO[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(Br)cc2)[C@@H]1O ZINC000013674239 562983048 /nfs/dbraw/zinc/98/30/48/562983048.db2.gz YDPXVGDOMLEYAB-SFGWALBWSA-N 1 2 467.323 3.855 1 0 JHAFLO COc1cc(OC)c([C@@H](CC[NH+]2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c2oc(=O)ccc12 ZINC000013814827 562996265 /nfs/dbraw/zinc/99/62/65/562996265.db2.gz AJMMUFDMYIPHLE-SFHVURJKSA-N 1 2 499.560 3.690 1 0 JHAFLO O[C@@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935765 563019140 /nfs/dbraw/zinc/01/91/40/563019140.db2.gz OXJDZJMHDWKDKV-FYYLOGMGSA-N 1 2 495.052 3.867 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccc(F)cc4)CC3)[C@@H]1CO2 ZINC000026741071 563034624 /nfs/dbraw/zinc/03/46/24/563034624.db2.gz BLAVUEWHVKGIIM-FHYDSMICSA-N 1 2 481.568 3.676 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4cccs4)CC3)[C@@H]1CO2 ZINC000026740265 563034667 /nfs/dbraw/zinc/03/46/67/563034667.db2.gz JPNJJWFOEQLLSP-FJEUJEQTSA-N 1 2 469.607 3.598 1 0 JHAFLO CC(=O)N1CCC[C@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028004282 563054401 /nfs/dbraw/zinc/05/44/01/563054401.db2.gz NACLMRMBLJHXKV-NFQMXDRXSA-N 1 2 481.040 3.716 1 0 JHAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1 ZINC000033989908 563111483 /nfs/dbraw/zinc/11/14/83/563111483.db2.gz MTWNRUIQFUUTJU-UHFFFAOYSA-N 1 2 476.602 3.558 1 0 JHAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O ZINC000036386459 563128632 /nfs/dbraw/zinc/12/86/32/563128632.db2.gz SMXHFETZANKOTA-DOUCHOMGSA-N 1 2 468.553 3.774 3 0 JHAFLO CSc1ccc(C[NH2+][C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040428798 563143169 /nfs/dbraw/zinc/14/31/69/563143169.db2.gz WBPSLXPFDYXHRH-RTWAWAEBSA-N 1 2 494.583 3.957 1 0 JHAFLO NC(=O)c1ccc2[nH+]c(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2c1 ZINC000043062428 563165911 /nfs/dbraw/zinc/16/59/11/563165911.db2.gz VIZMDIDAEPKWLB-UHFFFAOYSA-N 1 2 489.479 3.593 1 0 JHAFLO CN(Cc1ccc(-n2cc[nH+]c2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000045498068 563196223 /nfs/dbraw/zinc/19/62/23/563196223.db2.gz DEDFYZJNHSWMDS-UHFFFAOYSA-N 1 2 478.556 3.659 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930623 563018279 /nfs/dbraw/zinc/01/82/79/563018279.db2.gz YMYZKGIHGMHZDL-WDAWEKNVSA-N 1 2 463.578 3.536 1 0 JHAFLO COc1ccccc1/C=C(\C)CN1CC[NH+](C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1 ZINC000026735150 563034421 /nfs/dbraw/zinc/03/44/21/563034421.db2.gz PYXVPLGVUNHGEJ-VKAKAFFBSA-N 1 2 493.604 3.545 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2 ZINC000026742166 563034782 /nfs/dbraw/zinc/03/47/82/563034782.db2.gz UCNOTTVNPRSTFW-XSFNXXSESA-N 1 2 481.568 3.676 1 0 in-vivo JHAFLO CC(C)(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cc[n+]([O-])cc1 ZINC000027993181 563054019 /nfs/dbraw/zinc/05/40/19/563054019.db2.gz CUKMHZPBCAGUGH-RUZDIDTESA-N 1 2 477.008 3.678 1 0 JHAFLO Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C[NH+](C)C)c(C)c34)c2F)[nH]1 ZINC000029134284 563097785 /nfs/dbraw/zinc/09/77/85/563097785.db2.gz KEBVRVRICZAONR-CQSZACIVSA-N 1 2 455.490 3.631 1 0 JHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)C[NH+]1CCN(c2nccs2)CC1 ZINC000034987758 563118097 /nfs/dbraw/zinc/11/80/97/563118097.db2.gz KGHRCTVPNFRKBB-INIZCTEOSA-N 1 2 457.575 3.830 1 0 JHAFLO FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4I)CC3)[nH+]c2c1 ZINC000035903013 563121206 /nfs/dbraw/zinc/12/12/06/563121206.db2.gz ZVJLLKQCENKWAU-UHFFFAOYSA-N 1 2 473.240 3.908 1 0 JHAFLO COC(=O)[C@]1(CC(C)C)[NH2+][C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386438 563128622 /nfs/dbraw/zinc/12/86/22/563128622.db2.gz JGBIVWMMJUEENB-QTDDQOEGSA-N 1 2 454.954 3.840 3 0 JHAFLO COC(=O)[C@]1(CC(C)C)[NH2+][C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386539 563128893 /nfs/dbraw/zinc/12/88/93/563128893.db2.gz WBXCHZGGHNQLAF-PIXQIBFHSA-N 1 2 488.650 3.953 3 0 JHAFLO CN1C(=O)COc2ccc(OC[C@@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc21 ZINC000043010465 563164134 /nfs/dbraw/zinc/16/41/34/563164134.db2.gz RQWNYHPNXBSKKQ-HXOBKFHXSA-N 1 2 490.343 3.893 1 0 JHAFLO C[N@@H+]1CCN(C(=O)c2ccc3ccccc3c2)C[C@@H]1CNc1nccc(-n2cnc3ccccc32)n1 ZINC000045252919 563181962 /nfs/dbraw/zinc/18/19/62/563181962.db2.gz NKTNONFNTNTNEC-QHCPKHFHSA-N 1 2 477.572 3.837 1 0 JHAFLO C[N@H+]1CCN(C(=O)c2ccc3ccccc3c2)C[C@@H]1CNc1nccc(-n2cnc3ccccc32)n1 ZINC000045252919 563181963 /nfs/dbraw/zinc/18/19/63/563181963.db2.gz NKTNONFNTNTNEC-QHCPKHFHSA-N 1 2 477.572 3.837 1 0 JHAFLO CC[NH+](CC)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000003204766 562926734 /nfs/dbraw/zinc/92/67/34/562926734.db2.gz MLKAKZWWYONXBV-UHFFFAOYSA-N 1 2 453.992 3.611 3 0 JHAFLO CCOC(=O)[C@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 ZINC000013807287 562995341 /nfs/dbraw/zinc/99/53/41/562995341.db2.gz XIRHWMQXMARTED-SJLPKXTDSA-N 1 2 463.376 3.725 1 0 JHAFLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C ZINC000020109181 563015624 /nfs/dbraw/zinc/01/56/24/563015624.db2.gz QRCPOOYWBJWKSY-UHFFFAOYSA-N 1 2 452.530 3.650 3 0 JHAFLO CN1CC(C)(C)[NH+]=C1c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1 ZINC000027651125 563048604 /nfs/dbraw/zinc/04/86/04/563048604.db2.gz DWEUOWIWIHHWBR-UHFFFAOYSA-N 1 2 475.505 3.825 1 0 JHAFLO CC(C)(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc[n+]([O-])c1 ZINC000027999910 563054307 /nfs/dbraw/zinc/05/43/07/563054307.db2.gz SNYWYEYCQBGNEX-VWLOTQADSA-N 1 2 477.008 3.678 1 0 JHAFLO COc1ccc(Cl)c(Nc2ncnc3cc(OCC[NH+]4CCOCC4)cc(OC(C)C)c32)n1 ZINC000028564472 563069217 /nfs/dbraw/zinc/06/92/17/563069217.db2.gz BVMJUIRDTBOZNY-UHFFFAOYSA-N 1 2 473.961 3.929 1 0 JHAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3[nH]c(-c4ccccc4Cl)cc3c2=O)CC1 ZINC000028564883 563069301 /nfs/dbraw/zinc/06/93/01/563069301.db2.gz BYCLQDYVMNAOBH-UHFFFAOYSA-N 1 2 479.968 3.581 1 0 JHAFLO COc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1 ZINC000028703554 563074982 /nfs/dbraw/zinc/07/49/82/563074982.db2.gz UNYMWSTWKGIIOC-NRFANRHFSA-N 1 2 456.506 3.566 1 0 JHAFLO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029392841 563101843 /nfs/dbraw/zinc/10/18/43/563101843.db2.gz KRHQOBKALSRNJX-NHTMILBNSA-N 1 2 482.600 3.577 1 0 JHAFLO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 ZINC000029392841 563101845 /nfs/dbraw/zinc/10/18/45/563101845.db2.gz KRHQOBKALSRNJX-NHTMILBNSA-N 1 2 482.600 3.577 1 0 JHAFLO CC(C)CCOCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349150 563126523 /nfs/dbraw/zinc/12/65/23/563126523.db2.gz TULDTBVZZBFLDC-UHFFFAOYSA-N 1 2 469.611 3.886 1 0 JHAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccncc2)cc1OC ZINC000040951151 563159584 /nfs/dbraw/zinc/15/95/84/563159584.db2.gz LVMFRJZEFUGGFU-QHCPKHFHSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccncc2)cc1OC ZINC000040951151 563159586 /nfs/dbraw/zinc/15/95/86/563159586.db2.gz LVMFRJZEFUGGFU-QHCPKHFHSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1cccc(C(=O)Nc2ccc(S(=O)(=O)c3cc4c(cc3OC)CC[N@H+](C)CC4)cc2)c1 ZINC000045229465 563180797 /nfs/dbraw/zinc/18/07/97/563180797.db2.gz VTEIFAXQAKZQQK-UHFFFAOYSA-N 1 2 480.586 3.819 1 0 JHAFLO COc1cccc(C(=O)Nc2ccc(S(=O)(=O)c3cc4c(cc3OC)CC[N@@H+](C)CC4)cc2)c1 ZINC000045229465 563180798 /nfs/dbraw/zinc/18/07/98/563180798.db2.gz VTEIFAXQAKZQQK-UHFFFAOYSA-N 1 2 480.586 3.819 1 0 JHAFLO C[N@@H+]1CCN(C(=O)c2ccc3ccccc3c2)C[C@H]1CNc1nccc(-n2cnc3ccccc32)n1 ZINC000045252921 563181942 /nfs/dbraw/zinc/18/19/42/563181942.db2.gz NKTNONFNTNTNEC-HSZRJFAPSA-N 1 2 477.572 3.837 1 0 JHAFLO C[N@H+]1CCN(C(=O)c2ccc3ccccc3c2)C[C@H]1CNc1nccc(-n2cnc3ccccc32)n1 ZINC000045252921 563181943 /nfs/dbraw/zinc/18/19/43/563181943.db2.gz NKTNONFNTNTNEC-HSZRJFAPSA-N 1 2 477.572 3.837 1 0 JHAFLO C[NH+]1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1 ZINC000045387008 563194616 /nfs/dbraw/zinc/19/46/16/563194616.db2.gz DYALZCVOTKMGKW-UHFFFAOYSA-N 1 2 496.402 3.874 1 0 JHAFLO COc1ccc(CCN2CNC(SCc3ccc(I)cc3)=[NH+]C2)cc1OC ZINC000058538430 563207017 /nfs/dbraw/zinc/20/70/17/563207017.db2.gz JHLKENJBHDBFOU-UHFFFAOYSA-N 1 2 497.402 3.961 1 0 JHAFLO CCOC(=O)Cc1csc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)n1 ZINC000004400512 562933381 /nfs/dbraw/zinc/93/33/81/562933381.db2.gz KWYOCQKYPDIKDC-UHFFFAOYSA-N 1 2 488.982 3.762 3 0 JHAFLO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCn2cc[nH+]c2)cc1 ZINC000013490294 562969238 /nfs/dbraw/zinc/96/92/38/562969238.db2.gz FFXFVLXCASZGIZ-VWLOTQADSA-N 1 2 493.608 3.831 1 0 JHAFLO C[N@@H+]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1 ZINC000013584072 562976134 /nfs/dbraw/zinc/97/61/34/562976134.db2.gz GYACOLYBSPXRNP-UHFFFAOYSA-N 1 2 490.050 3.689 1 0 JHAFLO C[N@H+]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1 ZINC000013584072 562976136 /nfs/dbraw/zinc/97/61/36/562976136.db2.gz GYACOLYBSPXRNP-UHFFFAOYSA-N 1 2 490.050 3.689 1 0 JHAFLO CCCCN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1)C(C)=O ZINC000013746535 562988023 /nfs/dbraw/zinc/98/80/23/562988023.db2.gz MTGQTFWECVYJBZ-VWLOTQADSA-N 1 2 489.664 3.666 1 0 JHAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1 ZINC000013859887 563001742 /nfs/dbraw/zinc/00/17/42/563001742.db2.gz DKTSZKSSVLOHMC-FQEVSTJZSA-N 1 2 462.999 3.754 1 0 JHAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1 ZINC000013859887 563001743 /nfs/dbraw/zinc/00/17/43/563001743.db2.gz DKTSZKSSVLOHMC-FQEVSTJZSA-N 1 2 462.999 3.754 1 0 JHAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000015000527 563011164 /nfs/dbraw/zinc/01/11/64/563011164.db2.gz JTRHAKMHFWXSFY-GJZUVCINSA-N 1 2 488.584 3.882 1 0 JHAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000015000527 563011165 /nfs/dbraw/zinc/01/11/65/563011165.db2.gz JTRHAKMHFWXSFY-GJZUVCINSA-N 1 2 488.584 3.882 1 0 JHAFLO CCn1c2c(c(C)nn2-c2cccc(C)c2)c(C)c(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1=O ZINC000015942469 563012530 /nfs/dbraw/zinc/01/25/30/563012530.db2.gz YGUNTYFWPGLOOU-UHFFFAOYSA-N 1 2 498.631 3.809 3 0 JHAFLO COC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996585 563054215 /nfs/dbraw/zinc/05/42/15/563054215.db2.gz AABGBLWHWAZOHL-AFMDSPMNSA-N 1 2 497.039 3.936 1 0 JHAFLO COc1cccc2c(CC[NH2+]C[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c21 ZINC000028394535 563063798 /nfs/dbraw/zinc/06/37/98/563063798.db2.gz OJXPLQHNSXCXEB-FQEVSTJZSA-N 1 2 471.604 3.905 1 0 JHAFLO CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@]1(CCC[NH+]1CCOCC1)c1ccccc1 ZINC000028951406 563087095 /nfs/dbraw/zinc/08/70/95/563087095.db2.gz CMBQRLAOLALFJJ-ZCYQVOJMSA-N 1 2 453.970 3.916 1 0 JHAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000036386445 563128644 /nfs/dbraw/zinc/12/86/44/563128644.db2.gz CJNQTWVYZFGCOV-DVAKJLRASA-N 1 2 464.562 3.586 3 0 JHAFLO CC[C@@H](C)Sc1ccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386540 563128914 /nfs/dbraw/zinc/12/89/14/563128914.db2.gz HIQIMLAOWGRQTI-HDCOVYJKSA-N 1 2 480.630 3.997 3 0 JHAFLO COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(Nc3ccccc3)c2cc1OC ZINC000040917880 563155980 /nfs/dbraw/zinc/15/59/80/563155980.db2.gz ZZVPCGYSNABJAC-UHFFFAOYSA-N 1 2 459.506 3.946 1 0 JHAFLO O=C(c1ccc2ccccc2c1)N1CCO[C@@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000045319989 563187919 /nfs/dbraw/zinc/18/79/19/563187919.db2.gz HJTOUYVFHUQUBN-QFIPXVFZSA-N 1 2 464.529 3.922 1 0 JHAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccco2)cc1 ZINC000061921169 563210958 /nfs/dbraw/zinc/21/09/58/563210958.db2.gz DMVJOJIIWMEATI-NBGIEHNGSA-N 1 2 477.586 3.699 3 0 JHAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccco2)cc1 ZINC000061921169 563210959 /nfs/dbraw/zinc/21/09/59/563210959.db2.gz DMVJOJIIWMEATI-NBGIEHNGSA-N 1 2 477.586 3.699 3 0 JHAFLO C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc(O)cc(OCCCO)c4c(=O)c3O)ccc2O)c1 ZINC000085569445 291510128 /nfs/dbraw/zinc/51/01/28/291510128.db2.gz ZFMKFIHANJISMS-UHFFFAOYSA-N 1 2 477.513 3.648 1 0 biogenic,in-vitro JHAFLO CCOc1c(C(=O)NCC[NH+]2CCN(c3ccccn3)CC2)cc(Br)c2ccccc21 ZINC000013761269 562989920 /nfs/dbraw/zinc/98/99/20/562989920.db2.gz IRUKZAGWAZWZBI-UHFFFAOYSA-N 1 2 483.410 3.948 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccccc4)CC3)[C@H]1CO2 ZINC000022930667 563018327 /nfs/dbraw/zinc/01/83/27/563018327.db2.gz YMYZKGIHGMHZDL-HCCBQUGOSA-N 1 2 463.578 3.536 1 0 JHAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4cccc5ccccc54)CC3)ccc2s1 ZINC000022932398 563018576 /nfs/dbraw/zinc/01/85/76/563018576.db2.gz GKUNXANETPTIDW-OAQYLSRUSA-N 1 2 490.629 3.754 1 0 JHAFLO O=C1c2ccccc2C(=O)N1C[C@H]1CO[C@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1 ZINC000026161137 563022804 /nfs/dbraw/zinc/02/28/04/563022804.db2.gz BNQNTXHOOVILTC-NYHFZMIOSA-N 1 2 458.301 3.755 1 0 JHAFLO CN(C(=O)CNC(=O)C[NH+]1CCCCC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000026644797 563031751 /nfs/dbraw/zinc/03/17/51/563031751.db2.gz JIKTXDSTDCJSON-UHFFFAOYSA-N 1 2 462.377 3.789 1 0 JHAFLO O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)Nc1c(F)cccc1F ZINC000040865523 563150968 /nfs/dbraw/zinc/15/09/68/563150968.db2.gz MDHHYPFBVYJHPN-UHFFFAOYSA-N 1 2 453.453 3.707 1 0 JHAFLO O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)Nc1c(F)cccc1F ZINC000040865523 563150970 /nfs/dbraw/zinc/15/09/70/563150970.db2.gz MDHHYPFBVYJHPN-UHFFFAOYSA-N 1 2 453.453 3.707 1 0 JHAFLO COc1cc2nncc(-c3c[nH+]c(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC ZINC000043203428 563168580 /nfs/dbraw/zinc/16/85/80/563168580.db2.gz FEGRSUIQAKRFCI-UHFFFAOYSA-N 1 2 457.534 3.900 1 0 JHAFLO CN(c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)c1ccnc(NCC[NH+]2CCOCC2)n1 ZINC000045322645 563188597 /nfs/dbraw/zinc/18/85/97/563188597.db2.gz RFVYQKHJRPZZPQ-UHFFFAOYSA-N 1 2 494.600 3.918 1 0 JHAFLO COc1ccc(C2=NN(Cc3ccccc3C[NH+]3CCOCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045350694 563191755 /nfs/dbraw/zinc/19/17/55/563191755.db2.gz DDGHPJZJWOFCQC-BJKOFHAPSA-N 1 2 475.589 3.865 1 0 JHAFLO C[C@@H]1C[N@H+](CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000045505895 563196385 /nfs/dbraw/zinc/19/63/85/563196385.db2.gz NVTQBBKJBXTANC-GCJKJVERSA-N 1 2 497.583 3.668 1 0 JHAFLO C[C@@H]1C[N@@H+](CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000045505895 563196386 /nfs/dbraw/zinc/19/63/86/563196386.db2.gz NVTQBBKJBXTANC-GCJKJVERSA-N 1 2 497.583 3.668 1 0 JHAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2cccc(NC(=O)c3ncc(-c4ccncc4)s3)c2)cc[nH+]1 ZINC000049034680 563198611 /nfs/dbraw/zinc/19/86/11/563198611.db2.gz HRCXJMXYHWYSBX-INIZCTEOSA-N 1 2 498.572 3.893 1 0 JHAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000061704716 563209649 /nfs/dbraw/zinc/20/96/49/563209649.db2.gz AYZGASIDNYBCGZ-CBUXHAPBSA-N 1 2 494.588 3.594 3 0 JHAFLO CCOC(=O)[C@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 ZINC000013807283 562995309 /nfs/dbraw/zinc/99/53/09/562995309.db2.gz XIRHWMQXMARTED-AEFFLSMTSA-N 1 2 463.376 3.725 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1cccnc1 ZINC000013813376 562995964 /nfs/dbraw/zinc/99/59/64/562995964.db2.gz FGDXJSBOTIKISM-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1cccnc1 ZINC000013813376 562995966 /nfs/dbraw/zinc/99/59/66/562995966.db2.gz FGDXJSBOTIKISM-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO COc1ccccc1C(=O)N(Cc1cc2cc3c(cc2[nH+]c1N(C)C)OCO3)C[C@@H]1CCCO1 ZINC000020209593 563015858 /nfs/dbraw/zinc/01/58/58/563015858.db2.gz WDURJNIJMKPJEM-IBGZPJMESA-N 1 2 463.534 3.860 1 0 JHAFLO O[C@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022442963 563016967 /nfs/dbraw/zinc/01/69/67/563016967.db2.gz OXJDZJMHDWKDKV-JTHBVZDNSA-N 1 2 495.052 3.867 1 0 JHAFLO Fc1ccccc1CCN1CC[NH+](C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022930979 563018399 /nfs/dbraw/zinc/01/83/99/563018399.db2.gz CBDGGQDMRPNYLY-NRFANRHFSA-N 1 2 450.537 3.629 1 0 JHAFLO COc1cc2[nH]c(-c3ccc(C)c(OCC[NH+]4CCOCC4)c3)cc(=O)c2cc1-c1cnco1 ZINC000027631278 563047584 /nfs/dbraw/zinc/04/75/84/563047584.db2.gz YFMYSICSPKDVAT-UHFFFAOYSA-N 1 2 461.518 3.878 1 0 JHAFLO COC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996596 563054193 /nfs/dbraw/zinc/05/41/93/563054193.db2.gz AABGBLWHWAZOHL-SIBVEZHUSA-N 1 2 497.039 3.936 1 0 JHAFLO CNC(=O)N1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000436 563054294 /nfs/dbraw/zinc/05/42/94/563054294.db2.gz ZPYULAXQCLVUCC-AREMUKBSSA-N 1 2 496.055 3.509 1 0 JHAFLO CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCOCC1)c1ccccc1 ZINC000028951404 563087110 /nfs/dbraw/zinc/08/71/10/563087110.db2.gz CMBQRLAOLALFJJ-UKILVPOCSA-N 1 2 453.970 3.916 1 0 JHAFLO COc1ccc(C)c(Nc2cc(OCC[NH+]3CCOCC3)nc(-n3cnc4ccccc43)n2)c1 ZINC000034985741 563117849 /nfs/dbraw/zinc/11/78/49/563117849.db2.gz PDTNLBGBMBSYHX-UHFFFAOYSA-N 1 2 460.538 3.587 1 0 JHAFLO COc1ccc(Cl)cc1N1CC[NH+](CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 ZINC000040939576 563158768 /nfs/dbraw/zinc/15/87/68/563158768.db2.gz GXIHDCBHBVUTQG-XZOQPEGZSA-N 1 2 471.026 3.947 1 0 JHAFLO C[N@@H+]1CCc2nc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1 ZINC000049808205 563204300 /nfs/dbraw/zinc/20/43/00/563204300.db2.gz LECMPGQCFPFHIP-HXUWFJFHSA-N 1 2 489.663 3.606 1 0 JHAFLO C[N@H+]1CCc2nc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1 ZINC000049808205 563204301 /nfs/dbraw/zinc/20/43/01/563204301.db2.gz LECMPGQCFPFHIP-HXUWFJFHSA-N 1 2 489.663 3.606 1 0 JHAFLO CC(C)CNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905409 563210297 /nfs/dbraw/zinc/21/02/97/563210297.db2.gz KREQMBAWFGOVHD-BJKOFHAPSA-N 1 2 472.593 3.953 3 0 JHAFLO CC(C)CNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905409 563210298 /nfs/dbraw/zinc/21/02/98/563210298.db2.gz KREQMBAWFGOVHD-BJKOFHAPSA-N 1 2 472.593 3.953 3 0 JHAFLO CSCC[C@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1ccccc1C)C(=O)[O-] ZINC000001550226 562921192 /nfs/dbraw/zinc/92/11/92/562921192.db2.gz KULAYTGUTXCHSV-QFIPXVFZSA-N 1 2 452.580 3.611 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccncc1 ZINC000013813406 562995948 /nfs/dbraw/zinc/99/59/48/562995948.db2.gz ORGDEZRAFOVCFA-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccncc1 ZINC000013813406 562995950 /nfs/dbraw/zinc/99/59/50/562995950.db2.gz ORGDEZRAFOVCFA-RUZDIDTESA-N 1 2 473.602 3.865 1 0 JHAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000016051975 563012962 /nfs/dbraw/zinc/01/29/62/563012962.db2.gz ARPFWVKYXJZULB-DLBZAZTESA-N 1 2 472.014 3.737 1 0 in-vivo JHAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000016051975 563012963 /nfs/dbraw/zinc/01/29/63/563012963.db2.gz ARPFWVKYXJZULB-DLBZAZTESA-N 1 2 472.014 3.737 1 0 in-vivo JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4cccc(F)c4F)CC3)[C@@H]1CO2 ZINC000026735979 563034406 /nfs/dbraw/zinc/03/44/06/563034406.db2.gz HQDWMIAYEGTBSF-DAJVNYJUSA-N 1 2 499.558 3.815 1 0 JHAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C(C)=C/c4cccc(F)c4F)CC3)[C@@H]1CO2 ZINC000026735979 563034407 /nfs/dbraw/zinc/03/44/07/563034407.db2.gz HQDWMIAYEGTBSF-DAJVNYJUSA-N 1 2 499.558 3.815 1 0 JHAFLO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc[nH+]c(N)c3c2)n1 ZINC000027442597 563044478 /nfs/dbraw/zinc/04/44/78/563044478.db2.gz AJHNROHOVIQWOE-UHFFFAOYSA-N 1 2 498.568 3.878 1 0 JHAFLO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000027713317 563049907 /nfs/dbraw/zinc/04/99/07/563049907.db2.gz DMNOFHOZFFHWLI-OAHLLOKOSA-N 1 2 457.880 3.580 1 0 JHAFLO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000027713317 563049908 /nfs/dbraw/zinc/04/99/08/563049908.db2.gz DMNOFHOZFFHWLI-OAHLLOKOSA-N 1 2 457.880 3.580 1 0 JHAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccccn2)cc1OC ZINC000036455231 563130235 /nfs/dbraw/zinc/13/02/35/563130235.db2.gz KEWALFLCFJBWCO-HSZRJFAPSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccccn2)cc1OC ZINC000036455231 563130236 /nfs/dbraw/zinc/13/02/36/563130236.db2.gz KEWALFLCFJBWCO-HSZRJFAPSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccccn2)cc1OC ZINC000036455232 563130240 /nfs/dbraw/zinc/13/02/40/563130240.db2.gz KEWALFLCFJBWCO-QHCPKHFHSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccccn2)cc1OC ZINC000036455232 563130241 /nfs/dbraw/zinc/13/02/41/563130241.db2.gz KEWALFLCFJBWCO-QHCPKHFHSA-N 1 2 491.588 3.574 1 0 JHAFLO C[C@@H]1C[N@H+](CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(F)C(F)(F)F)cc1 ZINC000040423546 563142495 /nfs/dbraw/zinc/14/24/95/563142495.db2.gz MMYLQVAQWGZWTJ-UZLBHIALSA-N 1 2 459.509 3.766 1 0 JHAFLO C[C@@H]1C[N@@H+](CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(F)C(F)(F)F)cc1 ZINC000040423546 563142496 /nfs/dbraw/zinc/14/24/96/563142496.db2.gz MMYLQVAQWGZWTJ-UZLBHIALSA-N 1 2 459.509 3.766 1 0 JHAFLO CSc1ccc(C[NH2+][C@@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040428800 563143127 /nfs/dbraw/zinc/14/31/27/563143127.db2.gz WBPSLXPFDYXHRH-NHCUHLMSSA-N 1 2 494.583 3.957 1 0 JHAFLO C[C@]12CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040617251 563146968 /nfs/dbraw/zinc/14/69/68/563146968.db2.gz PLZLWFJFOYDFBB-RXXVZHPESA-N 1 2 489.660 3.956 1 0 JHAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccncc2)cc1OC ZINC000040951148 563159571 /nfs/dbraw/zinc/15/95/71/563159571.db2.gz LVMFRJZEFUGGFU-HSZRJFAPSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccncc2)cc1OC ZINC000040951148 563159573 /nfs/dbraw/zinc/15/95/73/563159573.db2.gz LVMFRJZEFUGGFU-HSZRJFAPSA-N 1 2 491.588 3.574 1 0 JHAFLO COc1ccccc1N1CC[NH+]([C@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)CC1 ZINC000045196107 563177840 /nfs/dbraw/zinc/17/78/40/563177840.db2.gz BUYGOLNTVBYHDW-MHZLTWQESA-N 1 2 473.573 3.912 1 0 JHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)(C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045388677 563194820 /nfs/dbraw/zinc/19/48/20/563194820.db2.gz OJQNJHZJRWSQLA-UHFFFAOYSA-N 1 2 466.561 3.554 1 0 JHAFLO CC(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c(C(=O)c2ccccc2)c1 ZINC000045391148 563195109 /nfs/dbraw/zinc/19/51/09/563195109.db2.gz XQWUFIYFBUXPPP-AREMUKBSSA-N 1 2 470.573 3.803 1 0 JHAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)nc1-c1ccccc1 ZINC000045391657 563195184 /nfs/dbraw/zinc/19/51/84/563195184.db2.gz GTTKYBQOSRZOCU-FQEVSTJZSA-N 1 2 468.561 3.739 1 0 JHAFLO COCCNc1nc(N)c(Oc2cc(I)c(OC)cc2C(C)C)c[nH+]1 ZINC000045506125 563196397 /nfs/dbraw/zinc/19/63/97/563196397.db2.gz VBJUUIXSNUGTKX-UHFFFAOYSA-N 1 2 458.300 3.646 1 0 JHAFLO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCn3cc[nH+]c3)c3ccccc32)c2ccccc12 ZINC000049109913 563202159 /nfs/dbraw/zinc/20/21/59/563202159.db2.gz GHIRHVLEGJYFDH-QFIPXVFZSA-N 1 2 490.585 3.544 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCC[N@@H+]12 ZINC000058541758 563207186 /nfs/dbraw/zinc/20/71/86/563207186.db2.gz KDUZXSLQFTZKGG-NVXDSCFRSA-N 1 2 469.372 3.931 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCC[N@H+]12 ZINC000058541758 563207187 /nfs/dbraw/zinc/20/71/87/563207187.db2.gz KDUZXSLQFTZKGG-NVXDSCFRSA-N 1 2 469.372 3.931 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1CCC[N@@H+]1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 ZINC000058541758 563207188 /nfs/dbraw/zinc/20/71/88/563207188.db2.gz KDUZXSLQFTZKGG-NVXDSCFRSA-N 1 2 469.372 3.931 1 0 JHAFLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1CCC[N@H+]1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 ZINC000058541758 563207189 /nfs/dbraw/zinc/20/71/89/563207189.db2.gz KDUZXSLQFTZKGG-NVXDSCFRSA-N 1 2 469.372 3.931 1 0 JHAFLO