smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)C1 ZINC000004110417 194379061 /nfs/dbraw/zinc/37/90/61/194379061.db2.gz SFKOSZOYPSOFIF-LJQANCHMSA-N 1 2 482.581 2.900 3 0 JFAFLO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2[nH]ncc2C1)C(c1ccccc1)c1ccccc1 ZINC000013488040 562968057 /nfs/dbraw/zinc/96/80/57/562968057.db2.gz RNEHYHAJCZTRLI-VFHOHQAYSA-N 1 2 471.605 2.781 1 0 JFAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000013725889 562984788 /nfs/dbraw/zinc/98/47/88/562984788.db2.gz GJGIKYZKHPOYHD-UHFFFAOYSA-N 1 2 451.552 2.969 1 0 JFAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CCc2ccccc2)CC1 ZINC000013725881 562984813 /nfs/dbraw/zinc/98/48/13/562984813.db2.gz JEYFLXREJCEEAY-UHFFFAOYSA-N 1 2 459.550 2.950 1 0 JFAFLO CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1cccc2ccccc21)C1CCCC1 ZINC000019172688 563014693 /nfs/dbraw/zinc/01/46/93/563014693.db2.gz JKLSJABVUZINTP-ZCYQVOJMSA-N 1 2 495.649 2.551 1 0 JFAFLO NN[C@@H]([NH3+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000019172645 563014736 /nfs/dbraw/zinc/01/47/36/563014736.db2.gz XBDQMKXVCMQVJT-LOSJGSFVSA-N 1 2 495.649 2.553 1 0 JFAFLO O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020414904 563016119 /nfs/dbraw/zinc/01/61/19/563016119.db2.gz LADMKWAPNBPLOH-UHFFFAOYSA-N 1 2 480.594 2.618 3 0 JFAFLO CN(C[C@@H](O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2[nH]cnc21 ZINC000022935807 563019046 /nfs/dbraw/zinc/01/90/46/563019046.db2.gz XRMINRSWXZHYGJ-JOCHJYFZSA-N 1 2 493.562 2.835 1 0 JFAFLO Cc1cccc(C)c1NC(=O)CN1CC[NH+](C[C@H](O)COc2ccc3ncsc3c2)CC1 ZINC000023247554 563019910 /nfs/dbraw/zinc/01/99/10/563019910.db2.gz VOBBYHJBAIAYRU-IBGZPJMESA-N 1 2 454.596 2.909 1 0 JFAFLO COc1ccc(C[NH+]2CCN(C(=O)CCCOc3ccc4[nH]c5nc(=O)[nH]c-5cc4c3)CC2)cc1 ZINC000026650664 563032008 /nfs/dbraw/zinc/03/20/08/563032008.db2.gz KIRSBLHEWGQGSV-UHFFFAOYSA-N 1 2 475.549 2.916 1 0 JFAFLO COC(=O)[C@@H]1C[C@H](OC(=O)C[NH+](C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000028524571 563067226 /nfs/dbraw/zinc/06/72/26/563067226.db2.gz KPNODYIBPUNIRM-GEJGOZOKSA-N 1 2 475.538 2.542 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N(C)[C@@H]2CC[N@H+](C)C2)c1 ZINC000028642568 563073001 /nfs/dbraw/zinc/07/30/01/563073001.db2.gz CCKNGITYOWMMON-HXUWFJFHSA-N 1 2 491.592 2.766 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N(C)[C@@H]2CC[N@@H+](C)C2)c1 ZINC000028642568 563073003 /nfs/dbraw/zinc/07/30/03/563073003.db2.gz CCKNGITYOWMMON-HXUWFJFHSA-N 1 2 491.592 2.766 1 0 JFAFLO C[NH+]1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c32)CC1 ZINC000028642574 563073016 /nfs/dbraw/zinc/07/30/16/563073016.db2.gz DCLJCEMLLBKMNJ-UHFFFAOYSA-N 1 2 465.529 2.508 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3cscc3n(C(=O)c3ccccc3)c2=O)CC1 ZINC000029477625 563105005 /nfs/dbraw/zinc/10/50/05/563105005.db2.gz WRDILHHFUFWICC-UHFFFAOYSA-N 1 2 490.585 2.744 1 0 JFAFLO COc1ccc2nccc([C@@H](O)CN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034379677 563113560 /nfs/dbraw/zinc/11/35/60/563113560.db2.gz YAAHHYJAMOXGRR-FCEUIQTBSA-N 1 2 497.596 2.918 1 0 JFAFLO COc1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034379178 563113598 /nfs/dbraw/zinc/11/35/98/563113598.db2.gz JBYIGYCMHWOTCI-SFHVURJKSA-N 1 2 483.594 2.726 1 0 JFAFLO COc1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034379178 563113601 /nfs/dbraw/zinc/11/36/01/563113601.db2.gz JBYIGYCMHWOTCI-SFHVURJKSA-N 1 2 483.594 2.726 1 0 JFAFLO C[C@@H]1C[N@H+](CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040950928 563159567 /nfs/dbraw/zinc/15/95/67/563159567.db2.gz HATUMRZTCLZXBM-UZLBHIALSA-N 1 2 457.518 2.789 1 0 JFAFLO C[C@@H]1C[N@@H+](CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040950928 563159568 /nfs/dbraw/zinc/15/95/68/563159568.db2.gz HATUMRZTCLZXBM-UZLBHIALSA-N 1 2 457.518 2.789 1 0 JFAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21 ZINC000043072659 563166430 /nfs/dbraw/zinc/16/64/30/563166430.db2.gz APWGYFBRSNHSOD-UHFFFAOYSA-N 1 2 455.534 2.768 1 0 JFAFLO COc1ccc(CCn2nnnc2[C@@H](CC(C)C)[NH+]2CCN(c3ncccn3)CC2)cc1OC ZINC000061855076 563209612 /nfs/dbraw/zinc/20/96/12/563209612.db2.gz KDHDGLCSXSBWSY-HXUWFJFHSA-N 1 2 466.590 2.632 3 0 JFAFLO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1 ZINC000012111735 562959214 /nfs/dbraw/zinc/95/92/14/562959214.db2.gz MMIFDIRUASRLFS-JOCHJYFZSA-N 1 2 450.564 2.985 3 0 JFAFLO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1 ZINC000012111735 562959215 /nfs/dbraw/zinc/95/92/15/562959215.db2.gz MMIFDIRUASRLFS-JOCHJYFZSA-N 1 2 450.564 2.985 3 0 JFAFLO CC(C)Oc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760713 562989602 /nfs/dbraw/zinc/98/96/02/562989602.db2.gz VAWSEGHKZHKORD-UHFFFAOYSA-N 1 2 457.556 2.684 1 0 JFAFLO Cc1ccc(-n2c(=O)c(C(=O)NCCC[NH+]3CCOCC3)cc3c2CC(C)(C)CC3=O)cc1 ZINC000020058154 563015519 /nfs/dbraw/zinc/01/55/19/563015519.db2.gz BIHFUOLREKBUEB-UHFFFAOYSA-N 1 2 451.567 2.753 3 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4cccc5nsnc54)CC3)ccc2s1 ZINC000022932413 563018551 /nfs/dbraw/zinc/01/85/51/563018551.db2.gz ZWYLYANBJYIQIH-MRXNPFEDSA-N 1 2 498.634 2.605 1 0 JFAFLO Cc1c(N2C[C@H](C3([NH3+])CC3)C(F)(F)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000025970232 563020704 /nfs/dbraw/zinc/02/07/04/563020704.db2.gz HSWSGNKZTJKOSA-QJPTWQEYSA-N 1 2 454.424 2.575 1 0 JFAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000026580335 563031382 /nfs/dbraw/zinc/03/13/82/563031382.db2.gz NZAZIIHJOCOETH-UHFFFAOYSA-N 1 2 451.552 2.969 1 0 JFAFLO COC(=O)[C@@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1)C(C)C ZINC000028251502 563059037 /nfs/dbraw/zinc/05/90/37/563059037.db2.gz POAQMOACIBUFTO-YUXAGFNASA-N 1 2 481.549 2.808 1 0 JFAFLO CN(CC[NH+]1CCN(c2c(F)cc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 ZINC000028387104 563063329 /nfs/dbraw/zinc/06/33/29/563063329.db2.gz AWZBLJMDHCKOOF-UHFFFAOYSA-N 1 2 472.475 2.642 1 0 JFAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948607 563086658 /nfs/dbraw/zinc/08/66/58/563086658.db2.gz LXQDFECNULDWHX-HZPDHXFCSA-N 1 2 494.042 2.895 1 0 JFAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948607 563086659 /nfs/dbraw/zinc/08/66/59/563086659.db2.gz LXQDFECNULDWHX-HZPDHXFCSA-N 1 2 494.042 2.895 1 0 JFAFLO O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c21 ZINC000036067284 563121938 /nfs/dbraw/zinc/12/19/38/563121938.db2.gz MHNFSROSKWLWGW-UHFFFAOYSA-N 1 2 491.411 2.654 3 0 JFAFLO COc1ccc2nccc([C@@H](O)CN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038413835 563134366 /nfs/dbraw/zinc/13/43/66/563134366.db2.gz YAAHHYJAMOXGRR-BVSLBCMMSA-N 1 2 497.596 2.918 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040424355 563142882 /nfs/dbraw/zinc/14/28/82/563142882.db2.gz UULVUZIVDWPSAQ-FGZHOGPDSA-N 1 2 452.580 2.927 1 0 JFAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061895973 563209758 /nfs/dbraw/zinc/20/97/58/563209758.db2.gz BDWWSNGBJGKJOC-LEWJYISDSA-N 1 2 462.510 2.994 3 0 JFAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061895973 563209759 /nfs/dbraw/zinc/20/97/59/563209759.db2.gz BDWWSNGBJGKJOC-LEWJYISDSA-N 1 2 462.510 2.994 3 0 JFAFLO COCCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905519 563210332 /nfs/dbraw/zinc/21/03/32/563210332.db2.gz XNUFFDMLBLEYBZ-XZOQPEGZSA-N 1 2 474.565 2.944 3 0 JFAFLO COCCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905519 563210333 /nfs/dbraw/zinc/21/03/33/563210333.db2.gz XNUFFDMLBLEYBZ-XZOQPEGZSA-N 1 2 474.565 2.944 3 0 JFAFLO O=C(CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011699756 562957549 /nfs/dbraw/zinc/95/75/49/562957549.db2.gz ZQUPLUPDKNOOND-IBGZPJMESA-N 1 2 450.539 2.792 3 0 JFAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026989477 563038741 /nfs/dbraw/zinc/03/87/41/563038741.db2.gz RLOJJOHSNSPOOA-UHFFFAOYSA-N 1 2 460.538 2.701 1 0 JFAFLO Nc1nc(NCC[NH+]2CCN(c3c(F)cc(F)cc3F)CC2)cc2nc(-c3ccco3)nn21 ZINC000028379946 563062917 /nfs/dbraw/zinc/06/29/17/563062917.db2.gz RXALMGKAHHEOOI-UHFFFAOYSA-N 1 2 458.448 2.618 1 0 JFAFLO Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c(O)c1CC(=O)NCc1cc[nH+]c(N)c1 ZINC000028569528 563070491 /nfs/dbraw/zinc/07/04/91/563070491.db2.gz KYPUGWPJMVECQB-UHFFFAOYSA-N 1 2 460.943 2.991 1 0 JFAFLO CCC(C)(C)NC(=O)Cn1c[nH+]c(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125723 563094923 /nfs/dbraw/zinc/09/49/23/563094923.db2.gz IABIVNSMQPYAIP-UHFFFAOYSA-N 1 2 499.637 2.957 1 0 JFAFLO COC12C[C@H]3CC(O)(C[C@@H](C1)C3NC(=O)C(C)(C)[NH+]1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 ZINC000035087374 563119096 /nfs/dbraw/zinc/11/90/96/563119096.db2.gz USFMKLHCABIQLE-RWBDHWMUSA-N 1 2 496.574 2.826 1 0 JFAFLO COc1ccc(CCNC(=O)C[C@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1OC ZINC000035276435 563119954 /nfs/dbraw/zinc/11/99/54/563119954.db2.gz PQRVHILYLCVPLT-LJQANCHMSA-N 1 2 450.543 2.787 1 0 JFAFLO CC(C)(C(=O)NC1C[C@H]2CC(C(N)=O)C[C@@H](C1)C2)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000036286381 563125377 /nfs/dbraw/zinc/12/53/77/563125377.db2.gz IEKKYUOJPWUXAI-GIOYIUAESA-N 1 2 481.563 2.797 1 0 JFAFLO COC(=O)c1c2c(sc1S(=O)(=O)NCC[NH+](C)C)CN(C[C@@H](C)c1ccccc1)CC2 ZINC000045302683 563186644 /nfs/dbraw/zinc/18/66/44/563186644.db2.gz ZIBSVFOTSWVCOY-MRXNPFEDSA-N 1 2 465.641 2.536 1 0 JFAFLO OC[C@H]1O[C@H](n2ncc3c2nc[nH+]c3SC/C=C/c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H]1O ZINC000049050416 563199862 /nfs/dbraw/zinc/19/98/62/563199862.db2.gz CBALIAQIPJOFPG-YSSIFNGJSA-N 1 2 469.350 2.550 1 0 JFAFLO CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)sc2c1CC[N@H+](C)C2 ZINC000049124537 563202940 /nfs/dbraw/zinc/20/29/40/563202940.db2.gz OHSCGXOTSRTSAK-UHFFFAOYSA-N 1 2 472.611 2.682 1 0 JFAFLO CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)sc2c1CC[N@@H+](C)C2 ZINC000049124537 563202941 /nfs/dbraw/zinc/20/29/41/563202941.db2.gz OHSCGXOTSRTSAK-UHFFFAOYSA-N 1 2 472.611 2.682 1 0 JFAFLO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCCCn4cc[nH+]c4)cc2cc1C3 ZINC000053298752 563205754 /nfs/dbraw/zinc/20/57/54/563205754.db2.gz VXUFAQGABDOGAD-SANMLTNESA-N 1 2 472.501 2.745 1 0 JFAFLO OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000061895470 563209669 /nfs/dbraw/zinc/20/96/69/563209669.db2.gz BUKMEUJWJNITPI-BJKOFHAPSA-N 1 2 485.592 2.545 3 0 JFAFLO OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000061895470 563209670 /nfs/dbraw/zinc/20/96/70/563209670.db2.gz BUKMEUJWJNITPI-BJKOFHAPSA-N 1 2 485.592 2.545 3 0 JFAFLO CCOC(=O)c1ccc(-c2n[nH]c3c2C(=O)c2c-3cccc2NC(=O)NN2CC[NH+](C)CC2)s1 ZINC000013588757 562977804 /nfs/dbraw/zinc/97/78/04/562977804.db2.gz DTJUDRSFSYHFMO-UHFFFAOYSA-N 1 2 480.550 2.810 1 0 JFAFLO CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CC[NH+](C)CC2)s1 ZINC000013588757 562977806 /nfs/dbraw/zinc/97/78/06/562977806.db2.gz DTJUDRSFSYHFMO-UHFFFAOYSA-N 1 2 480.550 2.810 1 0 JFAFLO O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013656917 562981927 /nfs/dbraw/zinc/98/19/27/562981927.db2.gz NOTPLYFECNVQMD-GBXCKJPGSA-N 1 2 458.555 2.505 3 0 JFAFLO CCc1cc(Nc2cc(=O)n(CC[NH+]3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C ZINC000013674982 562983138 /nfs/dbraw/zinc/98/31/38/562983138.db2.gz YLTNZSAWERXYOE-UHFFFAOYSA-N 1 2 461.566 2.609 1 0 JFAFLO C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3SCc2ccccc2)[C@H](O)[C@@H]1O ZINC000013809474 562995761 /nfs/dbraw/zinc/99/57/61/562995761.db2.gz BRAXOSPZZYPNIJ-YVLZZHOMSA-N 1 2 483.331 2.967 1 0 JFAFLO CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1cccc2ccccc21)C1CCCC1 ZINC000019172690 563014721 /nfs/dbraw/zinc/01/47/21/563014721.db2.gz JKLSJABVUZINTP-UKILVPOCSA-N 1 2 495.649 2.551 1 0 JFAFLO Cc1cc(OCc2cccnc2)c(C)c2c1CC[C@H]([C@H](C)C(=O)NCC[NH+]1CCOCC1)[C@H]2O ZINC000020504615 563016226 /nfs/dbraw/zinc/01/62/26/563016226.db2.gz IJJYMOXDLBPIEH-RQADYFSKSA-N 1 2 467.610 2.958 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)NCc4ccc(Cl)cc4)CC3)ccc2s1 ZINC000022932360 563018549 /nfs/dbraw/zinc/01/85/49/563018549.db2.gz NUOWEXKOBWCGHW-HXUWFJFHSA-N 1 2 489.041 2.932 1 0 JFAFLO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](CCC(=O)c4ccccc4)CC3)[C@@H]1CO2 ZINC000026644315 563031692 /nfs/dbraw/zinc/03/16/92/563031692.db2.gz AWPNMWRTPSQMFC-NBGIEHNGSA-N 1 2 465.550 2.706 1 0 JFAFLO C[N@H+](CCCS(=O)(=O)CCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026970762 563038383 /nfs/dbraw/zinc/03/83/83/563038383.db2.gz LZPXBYYRSHHZFE-UHFFFAOYSA-N 1 2 478.636 2.834 1 0 JFAFLO C[N@@H+](CCCS(=O)(=O)CCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026970762 563038384 /nfs/dbraw/zinc/03/83/84/563038384.db2.gz LZPXBYYRSHHZFE-UHFFFAOYSA-N 1 2 478.636 2.834 1 0 JFAFLO CCOC(=O)c1sc(Nc2nc3c(c(N4CC[NH2+]CC4)n2)CCCN3Cc2cccnc2)nc1C ZINC000028332373 563059698 /nfs/dbraw/zinc/05/96/98/563059698.db2.gz QHYVULOKROYMML-UHFFFAOYSA-N 1 2 494.625 2.919 1 0 JFAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)OCCO5)C4)c2n1 ZINC000028817424 563079724 /nfs/dbraw/zinc/07/97/24/563079724.db2.gz WVNOPGJROUHTGW-QGZVFWFLSA-N 1 2 457.490 2.883 1 0 JFAFLO O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040556713 563145282 /nfs/dbraw/zinc/14/52/82/563145282.db2.gz XTXPECKDZISVPG-JOCHJYFZSA-N 1 2 461.900 2.556 1 0 JFAFLO CCCCOc1cccc(C(=O)NCC[N@@H+]2CCCN(C[C@@H]3COc4ccccc4O3)CC2)n1 ZINC000040917448 563155905 /nfs/dbraw/zinc/15/59/05/563155905.db2.gz RVIXAJHMKWFIKC-OAQYLSRUSA-N 1 2 468.598 2.838 1 0 JFAFLO CCCCOc1cccc(C(=O)NCC[N@H+]2CCCN(C[C@@H]3COc4ccccc4O3)CC2)n1 ZINC000040917448 563155907 /nfs/dbraw/zinc/15/59/07/563155907.db2.gz RVIXAJHMKWFIKC-OAQYLSRUSA-N 1 2 468.598 2.838 1 0 JFAFLO CO[C@@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3[nH+]2)C1 ZINC000043178789 563168225 /nfs/dbraw/zinc/16/82/25/563168225.db2.gz ACLODPCFVODCAE-QAPCUYQASA-N 1 2 477.504 2.840 1 0 JFAFLO C[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCOCC1 ZINC000045187079 563174304 /nfs/dbraw/zinc/17/43/04/563174304.db2.gz MIIFIRXHROCCFR-AWEZNQCLSA-N 1 2 466.365 2.933 1 0 JFAFLO C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCOCC1 ZINC000045187082 563174350 /nfs/dbraw/zinc/17/43/50/563174350.db2.gz MIIFIRXHROCCFR-CQSZACIVSA-N 1 2 466.365 2.933 1 0 JFAFLO C[C@@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000045367417 563193260 /nfs/dbraw/zinc/19/32/60/563193260.db2.gz HRRDWWMYXUYFFL-INIZCTEOSA-N 1 2 484.992 2.659 1 0 JFAFLO C[C@@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000045367417 563193262 /nfs/dbraw/zinc/19/32/62/563193262.db2.gz HRRDWWMYXUYFFL-INIZCTEOSA-N 1 2 484.992 2.659 1 0 JFAFLO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@H](OC(=O)CC(C)=O)[C@@H]1OC ZINC000008613076 562948008 /nfs/dbraw/zinc/94/80/08/562948008.db2.gz QBZQSENKKXVNNZ-DZGGFYFDSA-N 1 2 498.576 2.811 3 0 JFAFLO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@H](OC(=O)CC(C)=O)[C@@H]1OC ZINC000008613076 562948009 /nfs/dbraw/zinc/94/80/09/562948009.db2.gz QBZQSENKKXVNNZ-DZGGFYFDSA-N 1 2 498.576 2.811 3 0 JFAFLO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CC[NH+](C[C@@H]5CCCCO5)CC4)cc3cc-2[nH]1 ZINC000013833424 563000499 /nfs/dbraw/zinc/00/04/99/563000499.db2.gz FDLYIVCZNXRXPA-IBGZPJMESA-N 1 2 488.610 2.622 1 0 JFAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CCc2ccccc2)CC1 ZINC000013833410 563000505 /nfs/dbraw/zinc/00/05/05/563000505.db2.gz BXDCTRZFCCHJDZ-UHFFFAOYSA-N 1 2 474.565 2.743 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCNc2c(=O)n(C)nc(-c3ccccc3)c2C(C)=O)CC1 ZINC000013863377 563003358 /nfs/dbraw/zinc/00/33/58/563003358.db2.gz LVCOTAHRPAKKNR-UHFFFAOYSA-N 1 2 461.566 2.893 1 0 JFAFLO Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1[C@@H]1C[C@H](OCc2ccccc2)CC[N@@H+]1C ZINC000014979235 563010849 /nfs/dbraw/zinc/01/08/49/563010849.db2.gz OAVXOMFCJNTTRT-RTWAWAEBSA-N 1 2 480.540 2.907 1 0 JFAFLO Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1[C@@H]1C[C@H](OCc2ccccc2)CC[N@H+]1C ZINC000014979235 563010851 /nfs/dbraw/zinc/01/08/51/563010851.db2.gz OAVXOMFCJNTTRT-RTWAWAEBSA-N 1 2 480.540 2.907 1 0 JFAFLO COc1ccc(NC(=O)CN2CC[NH+](C[C@@H](O)COc3ccc4sc(C)nc4c3)CC2)cc1 ZINC000022932352 563018543 /nfs/dbraw/zinc/01/85/43/563018543.db2.gz FNIBFLURRBMCPO-LJQANCHMSA-N 1 2 470.595 2.609 1 0 JFAFLO CCS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(CC(F)(F)F)c1=O ZINC000028820892 563080605 /nfs/dbraw/zinc/08/06/05/563080605.db2.gz PVHYQHOKILNVBA-UHFFFAOYSA-N 1 2 481.500 2.983 1 0 JFAFLO Nc1nc2c(cnn2CCc2ccc3[nH+]c(N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn21 ZINC000040414246 563141239 /nfs/dbraw/zinc/14/12/39/563141239.db2.gz SWZNMMUDNJMKIZ-UHFFFAOYSA-N 1 2 481.520 2.944 1 0 JFAFLO CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H]3CCC[N@@H+](C)C3)cc2)nc1 ZINC000040421783 563141641 /nfs/dbraw/zinc/14/16/41/563141641.db2.gz RBEUBPYHUQPKDJ-SFHVURJKSA-N 1 2 463.581 2.818 1 0 JFAFLO CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H]3CCC[N@H+](C)C3)cc2)nc1 ZINC000040421783 563141642 /nfs/dbraw/zinc/14/16/42/563141642.db2.gz RBEUBPYHUQPKDJ-SFHVURJKSA-N 1 2 463.581 2.818 1 0 JFAFLO O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040556714 563145296 /nfs/dbraw/zinc/14/52/96/563145296.db2.gz XTXPECKDZISVPG-QFIPXVFZSA-N 1 2 461.900 2.556 1 0 JFAFLO CC(C)OCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3ccc(F)c(F)c3)nc21 ZINC000043011639 563164070 /nfs/dbraw/zinc/16/40/70/563164070.db2.gz NKLMCIJPUJKABQ-UHFFFAOYSA-N 1 2 473.524 2.906 1 0 JFAFLO CC1(C)CCc2c(c3c(nc2N2CCOCC2)oc2c3ncnc2NCC[NH+]2CCOCC2)C1 ZINC000043152218 563167922 /nfs/dbraw/zinc/16/79/22/563167922.db2.gz NHPLJPOZRUZKND-UHFFFAOYSA-N 1 2 466.586 2.867 1 0 JFAFLO COc1ccc(-n2cc(CCCC(=O)NCC[NH+]3CCN(c4ccccc4OC)CC3)nn2)cc1 ZINC000045286060 563183981 /nfs/dbraw/zinc/18/39/81/563183981.db2.gz HXHBJCDDFJWYBC-UHFFFAOYSA-N 1 2 478.597 2.546 1 0 JFAFLO COc1nsnc1N1CC[NH+](C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1 ZINC000052541673 563204752 /nfs/dbraw/zinc/20/47/52/563204752.db2.gz SWKBPFACSXLZFM-LJQANCHMSA-N 1 2 458.632 2.762 1 0 JFAFLO COc1cc(/C=c2/c(=O)n([C@@H](C)c3ccc(F)cc3)c3n2CCCN=3)ccc1-n1c[nH+]c(C)c1 ZINC000058583732 563207928 /nfs/dbraw/zinc/20/79/28/563207928.db2.gz OEVXYVYGPGNUGW-QRAWFLTRSA-N 1 2 459.525 2.753 1 0 JFAFLO CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)C1 ZINC000004110418 194379160 /nfs/dbraw/zinc/37/91/60/194379160.db2.gz SFKOSZOYPSOFIF-IBGZPJMESA-N 1 2 482.581 2.900 3 0 JFAFLO COc1ccc2nccc([C@@H](O)CN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000003817072 562928981 /nfs/dbraw/zinc/92/89/81/562928981.db2.gz YAAHHYJAMOXGRR-HJNYFJLDSA-N 1 2 497.596 2.918 1 0 JFAFLO CC(C)CNc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCCn3ccnc3)cn2)CC1 ZINC000003923611 562929983 /nfs/dbraw/zinc/92/99/83/562929983.db2.gz QQGVCNOWEGSPOU-UHFFFAOYSA-N 1 2 490.612 2.524 1 0 JFAFLO O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013656854 562981875 /nfs/dbraw/zinc/98/18/75/562981875.db2.gz NOTPLYFECNVQMD-YKSBVNFPSA-N 1 2 458.555 2.505 3 0 JFAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000013833409 563000482 /nfs/dbraw/zinc/00/04/82/563000482.db2.gz OBZAYJNYDSVKDP-UHFFFAOYSA-N 1 2 466.567 2.762 1 0 JFAFLO NN[C@H]([NH3+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000019172648 563014753 /nfs/dbraw/zinc/01/47/53/563014753.db2.gz XBDQMKXVCMQVJT-DQEYMECFSA-N 1 2 495.649 2.553 1 0 JFAFLO CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000019172660 563014770 /nfs/dbraw/zinc/01/47/70/563014770.db2.gz ORNFGJQVFPEQTQ-LOSJGSFVSA-N 1 2 495.649 2.551 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)NCC4CCCCC4)CC3)ccc2s1 ZINC000022932366 563018534 /nfs/dbraw/zinc/01/85/34/563018534.db2.gz ZDOBKMBMXXOPAE-HXUWFJFHSA-N 1 2 460.644 2.659 1 0 JFAFLO O[C@@H](CNc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022935792 563019093 /nfs/dbraw/zinc/01/90/93/563019093.db2.gz HLQZZTRYYYLXST-NRFANRHFSA-N 1 2 479.535 2.811 1 0 JFAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccc(C(=O)OC)cc2)CCO1 ZINC000027715014 563050050 /nfs/dbraw/zinc/05/00/50/563050050.db2.gz OLLRLDTTWKPNEF-QGZVFWFLSA-N 1 2 461.946 2.738 1 0 JFAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccc(C(=O)OC)cc2)CCO1 ZINC000027715014 563050051 /nfs/dbraw/zinc/05/00/51/563050051.db2.gz OLLRLDTTWKPNEF-QGZVFWFLSA-N 1 2 461.946 2.738 1 0 JFAFLO Cc1ccccc1S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(N)[nH+]c2C)c1O ZINC000028570522 563070781 /nfs/dbraw/zinc/07/07/81/563070781.db2.gz JCAHKITYSMHGBU-UHFFFAOYSA-N 1 2 454.552 2.954 1 0 JFAFLO COCCn1c[nH+]c(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)c1 ZINC000029040917 563091446 /nfs/dbraw/zinc/09/14/46/563091446.db2.gz ATQHXGKVDGVPFR-UHFFFAOYSA-N 1 2 477.569 2.561 1 0 JFAFLO COCCn1c[nH+]c(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1 ZINC000029040917 563091447 /nfs/dbraw/zinc/09/14/47/563091447.db2.gz ATQHXGKVDGVPFR-UHFFFAOYSA-N 1 2 477.569 2.561 1 0 JFAFLO COC(=O)[C@]1(CC(C)C)[NH2+][C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386441 563128700 /nfs/dbraw/zinc/12/87/00/563128700.db2.gz IOXSFUBFMGFUQD-PIXQIBFHSA-N 1 2 464.518 2.916 3 0 JFAFLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000059531392 563209068 /nfs/dbraw/zinc/20/90/68/563209068.db2.gz LTAQJCFSTFWMEI-RBBKRZOGSA-N 1 2 454.575 2.910 3 0 JFAFLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000059531392 563209069 /nfs/dbraw/zinc/20/90/69/563209069.db2.gz LTAQJCFSTFWMEI-RBBKRZOGSA-N 1 2 454.575 2.910 3 0 JFAFLO CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4cccc[nH+]4)CC3)c2c1C ZINC000004111203 562932537 /nfs/dbraw/zinc/93/25/37/562932537.db2.gz XSYSTIUWUOLSLO-UHFFFAOYSA-N 1 2 455.540 2.614 3 0 JFAFLO CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCn2cc[nH+]c2)s1 ZINC000008912371 562955316 /nfs/dbraw/zinc/95/53/16/562955316.db2.gz BWJZIQDHECXPDT-UHFFFAOYSA-N 1 2 460.990 2.732 3 0 JFAFLO CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CC[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000013438267 562962563 /nfs/dbraw/zinc/96/25/63/562962563.db2.gz QHJJWDQVTVWIJJ-UHFFFAOYSA-N 1 2 455.566 2.742 1 0 JFAFLO O=C(C[NH+]1CCC(O)CC1)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(N2CCOCC2)cc1 ZINC000013492164 562969647 /nfs/dbraw/zinc/96/96/47/562969647.db2.gz LEKQENSPYUBVKS-UHFFFAOYSA-N 1 2 487.560 2.520 1 0 JFAFLO O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000013579387 562975679 /nfs/dbraw/zinc/97/56/79/562975679.db2.gz QUHSAKGYUHNBMV-UHFFFAOYSA-N 1 2 499.909 2.998 1 0 JFAFLO CCO[C@@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C2CC2)[C@H]1CCCO ZINC000013656935 562981950 /nfs/dbraw/zinc/98/19/50/562981950.db2.gz OJBUGWIKIZAKQC-IPVFLDMMSA-N 1 2 472.582 2.751 3 0 JFAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2 ZINC000026738217 563034541 /nfs/dbraw/zinc/03/45/41/563034541.db2.gz GEBHRBBICJPJRU-BFAOIYKGSA-N 1 2 464.566 2.931 1 0 JFAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000026980834 563038654 /nfs/dbraw/zinc/03/86/54/563038654.db2.gz ZCMSTIRNNXRYII-UHFFFAOYSA-N 1 2 478.528 2.840 1 0 JFAFLO CN1C(=O)[C@@]23CCCC[N@@H+]2C[C@@]12C[C@]1(c4ccc5c(c4NC1=O)OCC(=O)C(C)(C)O5)C(C)(C)[C@H]2C3 ZINC000027081838 563039085 /nfs/dbraw/zinc/03/90/85/563039085.db2.gz VVTUAIWRUFEWOC-OPHWPWDASA-N 1 2 493.604 2.881 1 0 JFAFLO CN1C(=O)[C@@]23CCCC[N@H+]2C[C@@]12C[C@]1(c4ccc5c(c4NC1=O)OCC(=O)C(C)(C)O5)C(C)(C)[C@H]2C3 ZINC000027081838 563039087 /nfs/dbraw/zinc/03/90/87/563039087.db2.gz VVTUAIWRUFEWOC-OPHWPWDASA-N 1 2 493.604 2.881 1 0 JFAFLO Cc1nc2cc(OC[C@@H](O)C[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2o1 ZINC000028099712 563055964 /nfs/dbraw/zinc/05/59/64/563055964.db2.gz HWCAHWFWTGNIBN-FQEVSTJZSA-N 1 2 452.555 2.749 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2o1 ZINC000028099717 563055985 /nfs/dbraw/zinc/05/59/85/563055985.db2.gz HWCAHWFWTGNIBN-HXUWFJFHSA-N 1 2 452.555 2.749 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N(C)CC[NH+](C)C)c1 ZINC000028642091 563072835 /nfs/dbraw/zinc/07/28/35/563072835.db2.gz AFCMDDRJDJOMFB-UHFFFAOYSA-N 1 2 479.581 2.623 1 0 JFAFLO c1cnc2oc3c(nc(-c4cccc(OCC[NH+]5CCOCC5)c4)nc3N3CCOCC3)c2c1 ZINC000028707100 563075663 /nfs/dbraw/zinc/07/56/63/563075663.db2.gz HXFUIPAMECNQOQ-UHFFFAOYSA-N 1 2 461.522 2.986 1 0 JFAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948605 563086631 /nfs/dbraw/zinc/08/66/31/563086631.db2.gz LXQDFECNULDWHX-CVEARBPZSA-N 1 2 494.042 2.895 1 0 JFAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948605 563086633 /nfs/dbraw/zinc/08/66/33/563086633.db2.gz LXQDFECNULDWHX-CVEARBPZSA-N 1 2 494.042 2.895 1 0 JFAFLO Cc1[nH+]cn(CC(=O)NC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125882 563095031 /nfs/dbraw/zinc/09/50/31/563095031.db2.gz QBYRJNHTXFGMGJ-UHFFFAOYSA-N 1 2 485.610 2.567 1 0 JFAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)C[NH+](C)C1 ZINC000034800035 563115138 /nfs/dbraw/zinc/11/51/38/563115138.db2.gz SGSZBDPHZWMJPU-UHFFFAOYSA-N 1 2 458.925 2.776 1 0 JFAFLO COc1cc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc(OC)c1OC ZINC000035274923 563119790 /nfs/dbraw/zinc/11/97/90/563119790.db2.gz YTLXJPCJBOJBRP-GOSISDBHSA-N 1 2 466.542 2.754 1 0 JFAFLO CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1c[nH+]c(C)cc1C ZINC000035922055 563121257 /nfs/dbraw/zinc/12/12/57/563121257.db2.gz UURRLNZLVUAMAL-QKEQKLBSSA-N 1 2 476.621 2.984 1 0 JFAFLO CN(C)C(=O)C(=O)c1cn(C)c2ccc(NC(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)cc12 ZINC000040402884 563139642 /nfs/dbraw/zinc/13/96/42/563139642.db2.gz PZCXAGROOCJLIB-UHFFFAOYSA-N 1 2 465.529 2.938 1 0 JFAFLO Cc1[nH+]cc(-c2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)ncc2F)n1C(C)C ZINC000040916031 563155657 /nfs/dbraw/zinc/15/56/57/563155657.db2.gz IBQDZKBTVFJMSQ-UHFFFAOYSA-N 1 2 453.522 2.753 1 0 JFAFLO CNC(=O)N=C1NC(=[NH2+])N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(C)(C)N1 ZINC000045189652 563175296 /nfs/dbraw/zinc/17/52/96/563175296.db2.gz GDVFSLHGLZGQKK-UHFFFAOYSA-N 1 2 451.742 2.999 1 0 JFAFLO CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061920992 563210883 /nfs/dbraw/zinc/21/08/83/563210883.db2.gz GPCKNZKTCJFYAE-QFIPXVFZSA-N 1 2 498.668 2.533 3 0 JFAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000085595007 560064182 /nfs/dbraw/zinc/06/41/82/560064182.db2.gz BOGFXRPHPGLQOJ-SUUCQDMISA-O 1 2 451.499 2.789 1 0 biogenic,in-vitro JFAFLO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2[nH]ncc2C1)C(c1ccccc1)c1ccccc1 ZINC000013488039 562968090 /nfs/dbraw/zinc/96/80/90/562968090.db2.gz RNEHYHAJCZTRLI-YZXAJQSBSA-N 1 2 471.605 2.781 1 0 JFAFLO CCO[C@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C2CC2)[C@@H]1CCCO ZINC000013656865 562981841 /nfs/dbraw/zinc/98/18/41/562981841.db2.gz OJBUGWIKIZAKQC-WOVHNISZSA-N 1 2 472.582 2.751 3 0 JFAFLO C[C@@](O)(C(=O)Nc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1Cl)C(F)(F)F ZINC000013808720 562995600 /nfs/dbraw/zinc/99/56/00/562995600.db2.gz CJKPVNLQNOSPAE-LJQANCHMSA-N 1 2 456.852 2.949 1 0 JFAFLO NC(=O)c1cc2c(cncc2Oc2ccc(/C=C/C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000013864427 563003901 /nfs/dbraw/zinc/00/39/01/563003901.db2.gz HKXYPZQSYGTMCA-ZZXKWVIFSA-N 1 2 452.536 2.649 1 0 JFAFLO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH2+]CCS(C)(=O)=O)cc1 ZINC000014974858 563010119 /nfs/dbraw/zinc/01/01/19/563010119.db2.gz HBZAMKDPZGODPV-UHFFFAOYSA-N 1 2 493.969 2.957 1 0 JFAFLO CCn1c2c(c(C)nn2-c2cccc(C)c2)c(C)c(CCC(=O)NCC[NH+]2CCOCC2)c1=O ZINC000015942466 563012536 /nfs/dbraw/zinc/01/25/36/563012536.db2.gz LWXDAKVLZJJYMV-UHFFFAOYSA-N 1 2 465.598 2.513 3 0 JFAFLO CCc1cc(C(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)no1 ZINC000020201359 563015897 /nfs/dbraw/zinc/01/58/97/563015897.db2.gz IJPXKBVVSAYORG-UHFFFAOYSA-N 1 2 461.566 2.985 1 0 JFAFLO Cc1cc(COc2ccc(C3(N4CC[NH+](C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000023247638 563019952 /nfs/dbraw/zinc/01/99/52/563019952.db2.gz HNINPFHHNYDBSH-UHFFFAOYSA-N 1 2 473.533 2.771 1 0 JFAFLO COc1cc(OC)cc(C(=O)N(C)CCCN(C)c2nc3cc(OC)c(OC)cc3c(N)[nH+]2)c1 ZINC000026502531 563029289 /nfs/dbraw/zinc/02/92/89/563029289.db2.gz SDGCLCIYZHAOPO-UHFFFAOYSA-N 1 2 469.542 2.845 1 0 JFAFLO CCOC(=O)CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572192 563071198 /nfs/dbraw/zinc/07/11/98/563071198.db2.gz NDNAPUYFHLMQHR-UHFFFAOYSA-N 1 2 469.567 2.819 1 0 JFAFLO CCCCOc1ncccc1C(=O)NCC[N@@H+]1CCCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000040408846 563140469 /nfs/dbraw/zinc/14/04/69/563140469.db2.gz OYOGQACTFBHTOD-OAQYLSRUSA-N 1 2 468.598 2.838 1 0 JFAFLO CCCCOc1ncccc1C(=O)NCC[N@H+]1CCCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000040408846 563140470 /nfs/dbraw/zinc/14/04/70/563140470.db2.gz OYOGQACTFBHTOD-OAQYLSRUSA-N 1 2 468.598 2.838 1 0 JFAFLO CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H]3CCC[N@@H+](C)C3)cc2)nc1 ZINC000040421781 563141686 /nfs/dbraw/zinc/14/16/86/563141686.db2.gz RBEUBPYHUQPKDJ-GOSISDBHSA-N 1 2 463.581 2.818 1 0 JFAFLO CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H]3CCC[N@H+](C)C3)cc2)nc1 ZINC000040421781 563141687 /nfs/dbraw/zinc/14/16/87/563141687.db2.gz RBEUBPYHUQPKDJ-GOSISDBHSA-N 1 2 463.581 2.818 1 0 JFAFLO C[C@@H]1C[N@H+](CCc2cccnc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040423444 563142351 /nfs/dbraw/zinc/14/23/51/563142351.db2.gz CHXVGBDXNRZKOE-UZLBHIALSA-N 1 2 457.518 2.789 1 0 JFAFLO C[C@@H]1C[N@@H+](CCc2cccnc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040423444 563142353 /nfs/dbraw/zinc/14/23/53/563142353.db2.gz CHXVGBDXNRZKOE-UZLBHIALSA-N 1 2 457.518 2.789 1 0 JFAFLO O=C(c1ccccc1Cl)N1CC[NH+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040762874 563147883 /nfs/dbraw/zinc/14/78/83/563147883.db2.gz FWCITOXYERXDOI-JOCHJYFZSA-N 1 2 461.900 2.556 1 0 JFAFLO Nc1nc2c(cnn2CCc2ccc3nc(C[NH+]4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn21 ZINC000040934301 563157321 /nfs/dbraw/zinc/15/73/21/563157321.db2.gz OGOBUCCRRODXQN-UHFFFAOYSA-N 1 2 495.547 2.939 1 0 JFAFLO Cn1cc(C2=C(c3nn(CCCn4cc[nH+]c4)c4ncccc34)C(=O)NC2=O)c2ccccc21 ZINC000043017677 563164636 /nfs/dbraw/zinc/16/46/36/563164636.db2.gz TWVTVLUWZFNUGB-UHFFFAOYSA-N 1 2 451.490 2.777 1 0 JFAFLO OC[C@H]1O[C@@H](n2ncc3c2nc[nH+]c3SC/C=C/c2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000048999811 563196874 /nfs/dbraw/zinc/19/68/74/563196874.db2.gz DQSIULHPXHEHRH-MFLIFQSLSA-N 1 2 469.350 2.550 1 0 JFAFLO CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061920991 563210881 /nfs/dbraw/zinc/21/08/81/563210881.db2.gz GPCKNZKTCJFYAE-JOCHJYFZSA-N 1 2 498.668 2.533 3 0 JFAFLO C[C@@H]1C[N@H+](CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000169290698 581094903 /nfs/dbraw/zinc/09/49/03/581094903.db2.gz HATUMRZTCLZXBM-OXQOHEQNSA-N 1 2 457.518 2.789 1 0 JFAFLO C[C@@H]1C[N@@H+](CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000169290698 581094904 /nfs/dbraw/zinc/09/49/04/581094904.db2.gz HATUMRZTCLZXBM-OXQOHEQNSA-N 1 2 457.518 2.789 1 0 JFAFLO C[C@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000035087408 581096352 /nfs/dbraw/zinc/09/63/52/581096352.db2.gz RSIROJJHJFVYIR-XAYDLMPDSA-N 1 2 452.521 2.667 1 0 JFAFLO Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000004101284 562932405 /nfs/dbraw/zinc/93/24/05/562932405.db2.gz JXMQTOUIWPNMDD-UHFFFAOYSA-N 1 2 480.594 2.700 3 0 JFAFLO CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)nc(CC)n23)s1 ZINC000004143379 562932588 /nfs/dbraw/zinc/93/25/88/562932588.db2.gz NSXNFFOJDSITML-UHFFFAOYSA-N 1 2 450.568 2.579 3 0 JFAFLO O=C(NC1CCCCC1)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1nnnn1Cc1ccc2c(c1)OCO2 ZINC000008672584 562949976 /nfs/dbraw/zinc/94/99/76/562949976.db2.gz IBWIAURIUIWEEK-IHWFROFDSA-N 1 2 467.574 2.577 3 0 JFAFLO O=C(NC1CCCCC1)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1nnnn1Cc1ccc2c(c1)OCO2 ZINC000008672584 562949977 /nfs/dbraw/zinc/94/99/77/562949977.db2.gz IBWIAURIUIWEEK-IHWFROFDSA-N 1 2 467.574 2.577 3 0 JFAFLO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1 ZINC000012111734 562959169 /nfs/dbraw/zinc/95/91/69/562959169.db2.gz MMIFDIRUASRLFS-QFIPXVFZSA-N 1 2 450.564 2.985 3 0 JFAFLO 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O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000026975183 563038450 /nfs/dbraw/zinc/03/84/50/563038450.db2.gz HJHUTPFYKUSZIQ-UHFFFAOYSA-N 1 2 466.567 2.762 1 0 JFAFLO O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CC[NH2+]CC2)C(=O)N1 ZINC000028474684 563065761 /nfs/dbraw/zinc/06/57/61/563065761.db2.gz QGNGZCPBWQOYKN-UHFFFAOYSA-N 1 2 459.300 2.548 1 0 JFAFLO O=C(OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1 ZINC000028880245 563084648 /nfs/dbraw/zinc/08/46/48/563084648.db2.gz CUJOYIIUBNBHOL-HXUWFJFHSA-N 1 2 494.013 2.597 1 0 JFAFLO CC(C)[C@@H]1CCC[C@H](COC(=O)N2CC[NH+](CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028950658 563087054 /nfs/dbraw/zinc/08/70/54/563087054.db2.gz XQDQWKMHQLOKBQ-CTNGQTDRSA-N 1 2 488.050 2.654 1 0 JFAFLO CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CC[N@H+](C3CCOCC3)C2)CC1 ZINC000036479039 563130501 /nfs/dbraw/zinc/13/05/01/563130501.db2.gz GZBNSNLOUUIGBF-UHFFFAOYSA-N 1 2 459.612 2.858 1 0 JFAFLO 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ZINC000013725876 562984766 /nfs/dbraw/zinc/98/47/66/562984766.db2.gz NGGCZVRJHZBCLQ-UHFFFAOYSA-N 1 2 489.532 2.637 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)c3cc(N)ccc3[C@]2(O)c2ccccc2)CC1 ZINC000013776816 562991055 /nfs/dbraw/zinc/99/10/55/562991055.db2.gz RZFFOYJWMMMINT-HHHXNRCGSA-N 1 2 458.562 2.749 1 0 JFAFLO Cc1cc(OCc2cccnc2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NCC[NH+]1CCOCC1)[C@H]2O ZINC000020504612 563016214 /nfs/dbraw/zinc/01/62/14/563016214.db2.gz IJJYMOXDLBPIEH-FPDDQMOCSA-N 1 2 467.610 2.958 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@@H]4CCc5ccccc54)CC3)ccc2s1 ZINC000022932425 563018536 /nfs/dbraw/zinc/01/85/36/563018536.db2.gz VZENFKRSMIAMNW-NFBKMPQASA-N 1 2 480.634 2.766 1 0 JFAFLO O[C@H](CNc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022935795 563019001 /nfs/dbraw/zinc/01/90/01/563019001.db2.gz HLQZZTRYYYLXST-OAQYLSRUSA-N 1 2 479.535 2.811 1 0 JFAFLO CN(C[C@H](O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2[nH]cnc21 ZINC000022935810 563019112 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ULMNKFMCEDGIDJ-UHFFFAOYSA-N 1 2 458.971 2.511 1 0 JFAFLO Cc1ccn(-c2cc[nH+]c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c32)n1 ZINC000034821161 563116691 /nfs/dbraw/zinc/11/66/91/563116691.db2.gz RLOIVGULTZOZOM-QGZVFWFLSA-N 1 2 456.506 2.613 1 0 JFAFLO CN1C(=O)[C@@]23CCCC[N@@H+]2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@H](O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040476903 563144538 /nfs/dbraw/zinc/14/45/38/563144538.db2.gz GOMDFROZGFDRMZ-BUHZBPPUSA-N 1 2 495.620 2.673 1 0 JFAFLO CN1C(=O)[C@@]23CCCC[N@H+]2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@H](O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040476903 563144539 /nfs/dbraw/zinc/14/45/39/563144539.db2.gz GOMDFROZGFDRMZ-BUHZBPPUSA-N 1 2 495.620 2.673 1 0 JFAFLO O=C(c1ccccc1Cl)N1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040762876 563147923 /nfs/dbraw/zinc/14/79/23/563147923.db2.gz FWCITOXYERXDOI-QFIPXVFZSA-N 1 2 461.900 2.556 1 0 JFAFLO CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(C[NH+]3CCOCC3)ccc21 ZINC000040954848 563160650 /nfs/dbraw/zinc/16/06/50/563160650.db2.gz PRGUDNWYEAHEQM-UHFFFAOYSA-N 1 2 480.594 3.343 1 0 JFAFLO OC[C@H]1O[C@H](n2ncc3c2nc[nH+]c3SC/C=C/c2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000048999809 563196908 /nfs/dbraw/zinc/19/69/08/563196908.db2.gz DQSIULHPXHEHRH-YSSIFNGJSA-N 1 2 469.350 2.550 1 0 JFAFLO CCCCOc1cccc(C(=O)NCC[N@@H+]2CCCN(C[C@H]3COc4ccccc4O3)CC2)n1 ZINC000058539530 563207094 /nfs/dbraw/zinc/20/70/94/563207094.db2.gz RVIXAJHMKWFIKC-NRFANRHFSA-N 1 2 468.598 2.838 1 0 JFAFLO CCCCOc1cccc(C(=O)NCC[N@H+]2CCCN(C[C@H]3COc4ccccc4O3)CC2)n1 ZINC000058539530 563207095 /nfs/dbraw/zinc/20/70/95/563207095.db2.gz RVIXAJHMKWFIKC-NRFANRHFSA-N 1 2 468.598 2.838 1 0 JFAFLO C[C@@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000035087363 581096301 /nfs/dbraw/zinc/09/63/01/581096301.db2.gz RSIROJJHJFVYIR-MIVDREDGSA-N 1 2 452.521 2.667 1 0 JFAFLO O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)NCCc2c[nH+]c[nH]2)cc1 ZINC000013470486 562965291 /nfs/dbraw/zinc/96/52/91/562965291.db2.gz AFMQUOLJZIETKV-YBEGLDIGSA-N 1 2 466.548 2.946 1 0 JFAFLO O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)NCCc2c[nH]c[nH+]2)cc1 ZINC000013470486 562965292 /nfs/dbraw/zinc/96/52/92/562965292.db2.gz AFMQUOLJZIETKV-YBEGLDIGSA-N 1 2 466.548 2.946 1 0 JFAFLO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000019744861 563015139 /nfs/dbraw/zinc/01/51/39/563015139.db2.gz FCXBIPHVRDPCNB-UHFFFAOYSA-N 1 2 471.945 2.532 1 0 JFAFLO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000019744861 563015140 /nfs/dbraw/zinc/01/51/40/563015140.db2.gz FCXBIPHVRDPCNB-UHFFFAOYSA-N 1 2 471.945 2.532 1 0 JFAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](CCC(=O)c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930617 563018285 /nfs/dbraw/zinc/01/82/85/563018285.db2.gz AWPNMWRTPSQMFC-CPJSRVTESA-N 1 2 465.550 2.706 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@H](C)c4ccc(F)cc4)CC3)ccc2s1 ZINC000022932375 563018574 /nfs/dbraw/zinc/01/85/74/563018574.db2.gz SPPQWKSEPYCVRT-DYESRHJHSA-N 1 2 486.613 2.979 1 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Cc1[nH+]cn(CC(=O)OC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125932 563094996 /nfs/dbraw/zinc/09/49/96/563094996.db2.gz ILJRXJXKDYOQAW-UHFFFAOYSA-N 1 2 486.594 2.994 1 0 JFAFLO CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1c[nH+]c(C)cc1C ZINC000038217237 563133322 /nfs/dbraw/zinc/13/33/22/563133322.db2.gz VSVGMFQLOUTETG-FIICIXNYSA-N 1 2 462.594 2.642 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040424354 563142839 /nfs/dbraw/zinc/14/28/39/563142839.db2.gz UULVUZIVDWPSAQ-VXKWHMMOSA-N 1 2 452.580 2.927 1 0 JFAFLO O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(C[NH+]3CCOCC3)ccc2C1 ZINC000040576086 563146452 /nfs/dbraw/zinc/14/64/52/563146452.db2.gz VJJSHVKIAZAPRG-SANMLTNESA-N 1 2 451.586 2.902 1 0 JFAFLO OC[C@H]1O[C@@H](n2ncc3c2nc[nH+]c3SC/C=C/c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H]1O ZINC000049050420 563199906 /nfs/dbraw/zinc/19/99/06/563199906.db2.gz CBALIAQIPJOFPG-MFLIFQSLSA-N 1 2 469.350 2.550 1 0 JFAFLO C[C@@H](C(=O)N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000100066060 581096285 /nfs/dbraw/zinc/09/62/85/581096285.db2.gz RSIROJJHJFVYIR-PJUAXAPGSA-N 1 2 452.521 2.667 1 0 JFAFLO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2noc4c2CCCC4)CCO3)CC1 ZINC000020777490 195224092 /nfs/dbraw/zinc/22/40/92/195224092.db2.gz SGTZRYKOCPGCHY-UHFFFAOYSA-N 1 2 468.554 2.862 1 0 JFAFLO COc1ccc(Cn2c(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)nc3ncccc3c2=O)cc1 ZINC000004101226 562932451 /nfs/dbraw/zinc/93/24/51/562932451.db2.gz GGCXLVNOCFXBMS-UHFFFAOYSA-N 1 2 484.560 2.525 3 0 JFAFLO Nc1c(I)cc(C(=O)OCCCc2c[nH+]c[nH]2)cc1I ZINC000013747350 562988368 /nfs/dbraw/zinc/98/83/68/562988368.db2.gz UNHCHXIPAZYWRZ-UHFFFAOYSA-N 1 2 497.074 2.991 1 0 JFAFLO Nc1c(I)cc(C(=O)OCCCc2c[nH]c[nH+]2)cc1I ZINC000013747350 562988369 /nfs/dbraw/zinc/98/83/69/562988369.db2.gz UNHCHXIPAZYWRZ-UHFFFAOYSA-N 1 2 497.074 2.991 1 0 JFAFLO CNc1[nH+]c2ccccc2n1Cc1sc2c(c1C(=O)N1CCC1)c(=O)n(C)c(=O)n2CC(C)C ZINC000014977616 563010649 /nfs/dbraw/zinc/01/06/49/563010649.db2.gz FVIJIRCHSMDMJH-UHFFFAOYSA-N 1 2 480.594 2.703 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@@H](C)c4ccc(F)cc4)CC3)ccc2s1 ZINC000022932379 563018578 /nfs/dbraw/zinc/01/85/78/563018578.db2.gz SPPQWKSEPYCVRT-LAUBAEHRSA-N 1 2 486.613 2.979 1 0 JFAFLO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](CCC(=O)c4ccccc4)CC3)[C@H]1CO2 ZINC000026644310 563031677 /nfs/dbraw/zinc/03/16/77/563031677.db2.gz AWPNMWRTPSQMFC-CJFMBICVSA-N 1 2 465.550 2.706 1 0 JFAFLO CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(C[NH+]4CCCCC4)n3)[C@H]12 ZINC000027299583 563042378 /nfs/dbraw/zinc/04/23/78/563042378.db2.gz RAKWMRLAFIXUGU-WQCNXYOZSA-N 1 2 453.630 2.781 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N(C)[C@H]2CC[N@H+](C)C2)c1 ZINC000028642570 563072946 /nfs/dbraw/zinc/07/29/46/563072946.db2.gz CCKNGITYOWMMON-FQEVSTJZSA-N 1 2 491.592 2.766 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N(C)[C@H]2CC[N@@H+](C)C2)c1 ZINC000028642570 563072947 /nfs/dbraw/zinc/07/29/47/563072947.db2.gz CCKNGITYOWMMON-FQEVSTJZSA-N 1 2 491.592 2.766 1 0 JFAFLO CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@H]1C ZINC000036067285 563121926 /nfs/dbraw/zinc/12/19/26/563121926.db2.gz MGSFHKUZLHYSPS-CQSZACIVSA-N 1 2 479.400 2.653 3 0 JFAFLO CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]1C ZINC000036067286 563121951 /nfs/dbraw/zinc/12/19/51/563121951.db2.gz MGSFHKUZLHYSPS-AWEZNQCLSA-N 1 2 479.400 2.653 3 0 JFAFLO COc1cccc(Cn2c3ccc(C(N)=O)cc3[nH+]c2Nc2ccc(S(N)(=O)=O)cc2)c1OC ZINC000043122363 563167601 /nfs/dbraw/zinc/16/76/01/563167601.db2.gz RPCHBCSSYSNRNY-UHFFFAOYSA-N 1 2 481.534 2.592 1 0 JFAFLO COc1ccc2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1 ZINC000045192612 563176395 /nfs/dbraw/zinc/17/63/95/563176395.db2.gz QBGDAPRNYOMPRF-UZKOGDIHSA-N 1 2 468.558 2.879 1 0 JFAFLO COc1ccc2nccc([C@@H](O)C[N@H+]3CC[C@@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1 ZINC000045192612 563176397 /nfs/dbraw/zinc/17/63/97/563176397.db2.gz QBGDAPRNYOMPRF-UZKOGDIHSA-N 1 2 468.558 2.879 1 0 JFAFLO C[C@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000045367420 563193197 /nfs/dbraw/zinc/19/31/97/563193197.db2.gz HRRDWWMYXUYFFL-MRXNPFEDSA-N 1 2 484.992 2.659 1 0 JFAFLO C[C@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000045367420 563193201 /nfs/dbraw/zinc/19/32/01/563193201.db2.gz HRRDWWMYXUYFFL-MRXNPFEDSA-N 1 2 484.992 2.659 1 0 JFAFLO CCCCOc1ncccc1C(=O)NCC[N@@H+]1CCCN(C[C@H]2COc3ccccc3O2)CC1 ZINC000058559719 563207341 /nfs/dbraw/zinc/20/73/41/563207341.db2.gz OYOGQACTFBHTOD-NRFANRHFSA-N 1 2 468.598 2.838 1 0 JFAFLO CCCCOc1ncccc1C(=O)NCC[N@H+]1CCCN(C[C@H]2COc3ccccc3O2)CC1 ZINC000058559719 563207342 /nfs/dbraw/zinc/20/73/42/563207342.db2.gz OYOGQACTFBHTOD-NRFANRHFSA-N 1 2 468.598 2.838 1 0 JFAFLO CN(C)S(=O)(=O)N1Cc2nnc(C3CCN(c4cccc[nH+]4)CC3)n2-c2ccc(Cl)cc2C1 ZINC000003986520 562931518 /nfs/dbraw/zinc/93/15/18/562931518.db2.gz PTBYAHIQTXXDPH-UHFFFAOYSA-N 1 2 488.017 2.822 1 0 JFAFLO Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1 ZINC000013560662 562975407 /nfs/dbraw/zinc/97/54/07/562975407.db2.gz IOVFZDQUWQWZBK-UHFFFAOYSA-N 1 2 496.660 2.818 1 0 JFAFLO Nc1nc(N2CC[NH+](Cc3cc4ccccc4nc3Cl)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581824 562975780 /nfs/dbraw/zinc/97/57/80/562975780.db2.gz BFHTYTKAGXGUKJ-UHFFFAOYSA-N 1 2 461.917 2.885 1 0 JFAFLO CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000019172657 563014697 /nfs/dbraw/zinc/01/46/97/563014697.db2.gz ORNFGJQVFPEQTQ-DQEYMECFSA-N 1 2 495.649 2.551 1 0 JFAFLO CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3[nH+]ccc4ccccc43)C[C@H]2C)cn1 ZINC000035935237 563121413 /nfs/dbraw/zinc/12/14/13/563121413.db2.gz GEOXLESIBVHGGP-SJORKVTESA-N 1 2 463.538 2.503 1 0 JFAFLO C[C@@H]1C[N@H+](CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040914753 563155314 /nfs/dbraw/zinc/15/53/14/563155314.db2.gz UOVMVCPCBSZJMI-UZLBHIALSA-N 1 2 457.518 2.789 1 0 JFAFLO C[C@@H]1C[N@@H+](CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040914753 563155315 /nfs/dbraw/zinc/15/53/15/563155315.db2.gz UOVMVCPCBSZJMI-UZLBHIALSA-N 1 2 457.518 2.789 1 0 JFAFLO COc1ccccc1Cn1c2ccc(C(N)=O)cc2[nH+]c1Nc1ccc(S(N)(=O)=O)cc1 ZINC000043075882 563166700 /nfs/dbraw/zinc/16/67/00/563166700.db2.gz NNGKXLSECUYSPH-UHFFFAOYSA-N 1 2 451.508 2.583 1 0 JFAFLO O=C(CN1CC[NH+](Cc2ccccc2Br)CC1)Nc1ccc2c(c1)OCC(=O)N2 ZINC000043079302 563166985 /nfs/dbraw/zinc/16/69/85/563166985.db2.gz BODJQHPBIBQCJB-UHFFFAOYSA-N 1 2 459.344 2.536 1 0 JFAFLO COc1ccc(CCn2nnnc2[C@H](CC(C)C)[NH+]2CCN(c3ncccn3)CC2)cc1OC ZINC000061855075 563209617 /nfs/dbraw/zinc/20/96/17/563209617.db2.gz KDHDGLCSXSBWSY-FQEVSTJZSA-N 1 2 466.590 2.632 3 0 JFAFLO COc1cc(OC)c(OC)cc1CN1CCOc2ccc(C[NH+]3CCN(C(C)=O)CC3)cc2C1 ZINC000011996068 562958351 /nfs/dbraw/zinc/95/83/51/562958351.db2.gz ONDXMYFDQHMRMH-UHFFFAOYSA-N 1 2 469.582 2.771 1 0 JFAFLO COC(=O)Cc1c2ccccc2[nH]c1C(=O)CC(C)(C)n1c[nH+]c(CCN2C(=O)CCC2=O)c1 ZINC000013219775 562961939 /nfs/dbraw/zinc/96/19/39/562961939.db2.gz NWPINTNBAXFHCO-UHFFFAOYSA-N 1 2 464.522 2.780 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)c3cc(N)ccc3[C@@]2(O)c2ccccc2)CC1 ZINC000013776814 562991030 /nfs/dbraw/zinc/99/10/30/562991030.db2.gz RZFFOYJWMMMINT-MHZLTWQESA-N 1 2 458.562 2.749 1 0 JFAFLO CNC(=O)c1cc2c(cncc2Oc2ccc(/C=C/C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000013864428 563003971 /nfs/dbraw/zinc/00/39/71/563003971.db2.gz QWJGUZRSOSDRAN-QPJJXVBHSA-N 1 2 466.563 2.910 1 0 JFAFLO C[C@@H](NC(=O)c1ccco1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000028119372 563056749 /nfs/dbraw/zinc/05/67/49/563056749.db2.gz RTRADBQSZJIRMT-GOSISDBHSA-N 1 2 453.539 2.604 1 0 in-vitro JFAFLO COC(=O)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1)C(C)C ZINC000028252642 563059042 /nfs/dbraw/zinc/05/90/42/563059042.db2.gz POAQMOACIBUFTO-VLCRHTCISA-N 1 2 481.549 2.808 1 0 JFAFLO Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)c[nH+]1 ZINC000028711456 563076479 /nfs/dbraw/zinc/07/64/79/563076479.db2.gz CKVMUGZRWPZHCY-SFHVURJKSA-N 1 2 461.457 2.892 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3sccc3n(C(=O)C(C)(C)C)c2=O)CC1 ZINC000029480367 563105265 /nfs/dbraw/zinc/10/52/65/563105265.db2.gz OLFHFRYSCUKYLA-UHFFFAOYSA-N 1 2 470.595 2.742 1 0 JFAFLO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000034358429 563113348 /nfs/dbraw/zinc/11/33/48/563113348.db2.gz NVLQSQLYABZYKT-QFQXNSOFSA-N 1 2 483.528 2.868 1 0 JFAFLO COc1ccc(S(=O)(=O)N[C@@H]2CC[N@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034379180 563113532 /nfs/dbraw/zinc/11/35/32/563113532.db2.gz JBYIGYCMHWOTCI-GOSISDBHSA-N 1 2 483.594 2.726 1 0 JFAFLO COc1ccc(S(=O)(=O)N[C@@H]2CC[N@@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034379180 563113534 /nfs/dbraw/zinc/11/35/34/563113534.db2.gz JBYIGYCMHWOTCI-GOSISDBHSA-N 1 2 483.594 2.726 1 0 JFAFLO CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[nH+]c1C ZINC000034643507 563114418 /nfs/dbraw/zinc/11/44/18/563114418.db2.gz CEGJBJAALZUUPN-QKEQKLBSSA-N 1 2 476.621 2.984 1 0 JFAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCCCCCCCNC1=O ZINC000036160602 563123017 /nfs/dbraw/zinc/12/30/17/563123017.db2.gz WODPEOOXAMIJPB-RBZQAINGSA-N 1 2 488.673 2.789 1 0 JFAFLO CCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)nc1NC(=S)NCCC[NH+]1CCOCC1 ZINC000045167842 563173463 /nfs/dbraw/zinc/17/34/63/563173463.db2.gz HIYTZHNYEFEGPQ-UHFFFAOYSA-N 1 2 451.980 2.916 1 0 JFAFLO CCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c1NC(=S)NCCC[NH+]1CCOCC1 ZINC000045167842 563173465 /nfs/dbraw/zinc/17/34/65/563173465.db2.gz HIYTZHNYEFEGPQ-UHFFFAOYSA-N 1 2 451.980 2.916 1 0 JFAFLO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC[C@@H]2SC(=O)NC2=O)c1Br ZINC000045303128 563187132 /nfs/dbraw/zinc/18/71/32/563187132.db2.gz ZRBZASDHCHPXSA-AWEZNQCLSA-N 1 2 496.387 2.904 1 0 JFAFLO CS(=O)(=O)N1Cc2nnc(C3CCN(c4cccc[nH+]4)CC3)n2-c2ccc(Cl)cc2C1 ZINC000003986526 562931522 /nfs/dbraw/zinc/93/15/22/562931522.db2.gz WTDORPHQLSCAEW-UHFFFAOYSA-N 1 2 458.975 2.975 1 0 JFAFLO Cc1cccc(C)c1NC(=O)CN1CC[NH+](C[C@@H](O)COc2ccc3ncsc3c2)CC1 ZINC000022453386 563017055 /nfs/dbraw/zinc/01/70/55/563017055.db2.gz VOBBYHJBAIAYRU-LJQANCHMSA-N 1 2 454.596 2.909 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@H]4CCc5ccccc54)CC3)ccc2s1 ZINC000022932428 563018532 /nfs/dbraw/zinc/01/85/32/563018532.db2.gz VZENFKRSMIAMNW-OFNKIYASSA-N 1 2 480.634 2.766 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@@H](C)c4ccccc4)CC3)ccc2s1 ZINC000022932372 563018557 /nfs/dbraw/zinc/01/85/57/563018557.db2.gz DXLARSABSJLTBU-GHTZIAJQSA-N 1 2 468.623 2.839 1 0 JFAFLO Cn1c[nH+]c(CC(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)c1 ZINC000028566244 563069691 /nfs/dbraw/zinc/06/96/91/563069691.db2.gz JMGITMLELMVEAI-UHFFFAOYSA-N 1 2 461.353 2.987 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N2CCC[N@H+](C)CC2)c1 ZINC000028642440 563073027 /nfs/dbraw/zinc/07/30/27/563073027.db2.gz XFRKJVFIKNDCPI-UHFFFAOYSA-N 1 2 491.592 2.768 1 0 JFAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N2CCC[N@@H+](C)CC2)c1 ZINC000028642440 563073028 /nfs/dbraw/zinc/07/30/28/563073028.db2.gz XFRKJVFIKNDCPI-UHFFFAOYSA-N 1 2 491.592 2.768 1 0 JFAFLO Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028821883 563080837 /nfs/dbraw/zinc/08/08/37/563080837.db2.gz KCQYCWYGGYWFMJ-NRFANRHFSA-N 1 2 462.579 2.730 1 0 JFAFLO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC[NH+]4CCOCC4)nc32)c1 ZINC000034983104 563117766 /nfs/dbraw/zinc/11/77/66/563117766.db2.gz HNYZOGALKPMEFC-UHFFFAOYSA-N 1 2 496.518 2.661 1 0 JFAFLO COc1ccc(CCNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1OC ZINC000035276429 563119933 /nfs/dbraw/zinc/11/99/33/563119933.db2.gz PQRVHILYLCVPLT-IBGZPJMESA-N 1 2 450.543 2.787 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040424356 563142865 /nfs/dbraw/zinc/14/28/65/563142865.db2.gz UULVUZIVDWPSAQ-FCHUYYIVSA-N 1 2 452.580 2.927 1 0 JFAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NCC(CO)CO)nc2N)cc1I ZINC000040957019 563161026 /nfs/dbraw/zinc/16/10/26/563161026.db2.gz FMZYBGJNDNHQHB-UHFFFAOYSA-N 1 2 488.326 2.600 1 0 JFAFLO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(C[NH+]4CCOCC4)c3)nc1-2 ZINC000042201290 563162601 /nfs/dbraw/zinc/16/26/01/563162601.db2.gz UFDJSBYUXKDYQJ-UHFFFAOYSA-N 1 2 461.570 2.646 1 0 JFAFLO CS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccc(OCC[NH+]5CCOCC5)cc4)cnc3N)nc2c1 ZINC000045302939 563186966 /nfs/dbraw/zinc/18/69/66/563186966.db2.gz AZZOVAUPTMEIPQ-UHFFFAOYSA-N 1 2 493.589 2.989 1 0 JFAFLO O=C(C[N@H+]1CCCN(Cc2ccccc2Br)CC1)Nc1ccc2c(c1)OCC(=O)N2 ZINC000058603531 563208411 /nfs/dbraw/zinc/20/84/11/563208411.db2.gz ZWINLLQTPTUCHZ-UHFFFAOYSA-N 1 2 473.371 2.926 1 0 JFAFLO O=C(C[N@@H+]1CCCN(Cc2ccccc2Br)CC1)Nc1ccc2c(c1)OCC(=O)N2 ZINC000058603531 563208412 /nfs/dbraw/zinc/20/84/12/563208412.db2.gz ZWINLLQTPTUCHZ-UHFFFAOYSA-N 1 2 473.371 2.926 1 0 JFAFLO COc1ccc(C[N@H+]2C[C@H](n3cnc4c3ncnc4NCc3ccc(F)cc3)O[C@H](CO)C2)cc1 ZINC000061903323 563210091 /nfs/dbraw/zinc/21/00/91/563210091.db2.gz KDBNIHGHVKCAHS-FCHUYYIVSA-N 1 2 478.528 2.978 3 0 JFAFLO COc1ccc(C[N@@H+]2C[C@H](n3cnc4c3ncnc4NCc3ccc(F)cc3)O[C@H](CO)C2)cc1 ZINC000061903323 563210092 /nfs/dbraw/zinc/21/00/92/563210092.db2.gz KDBNIHGHVKCAHS-FCHUYYIVSA-N 1 2 478.528 2.978 3 0 JFAFLO COc1ccc2nccc([C@@H](O)C[N@@H+]3CC[C@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1 ZINC000003817080 562929000 /nfs/dbraw/zinc/92/90/00/562929000.db2.gz QBGDAPRNYOMPRF-CBQOVEMMSA-N 1 2 468.558 2.879 1 0 JFAFLO COc1ccc2nccc([C@@H](O)C[N@H+]3CC[C@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1 ZINC000003817080 562929001 /nfs/dbraw/zinc/92/90/01/562929001.db2.gz QBGDAPRNYOMPRF-CBQOVEMMSA-N 1 2 468.558 2.879 1 0 JFAFLO O=C(CC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011699770 562957601 /nfs/dbraw/zinc/95/76/01/562957601.db2.gz ZQUPLUPDKNOOND-LJQANCHMSA-N 1 2 450.539 2.792 3 0 JFAFLO CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(CC[NH+]3CCOCC3)nc2c(=O)[nH]1 ZINC000014955586 563007429 /nfs/dbraw/zinc/00/74/29/563007429.db2.gz CNCUTWNMEWCOPN-UHFFFAOYSA-N 1 2 468.558 2.870 1 0 JFAFLO O[C@H](COc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022442973 563016905 /nfs/dbraw/zinc/01/69/05/563016905.db2.gz XMGWJCMJPYBAMT-NRFANRHFSA-N 1 2 480.519 2.730 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@H](C)c4ccccc4)CC3)ccc2s1 ZINC000022932369 563018530 /nfs/dbraw/zinc/01/85/30/563018530.db2.gz DXLARSABSJLTBU-WIYYLYMNSA-N 1 2 468.623 2.839 1 0 JFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4ccc(C)cc4)CC3)ccc2s1 ZINC000022932346 563018541 /nfs/dbraw/zinc/01/85/41/563018541.db2.gz BVJMRSVAMXZATP-HXUWFJFHSA-N 1 2 454.596 2.909 1 0 JFAFLO C[C@@H](NC(=O)c1ccco1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)c(F)c2)CC1 ZINC000027740650 563050992 /nfs/dbraw/zinc/05/09/92/563050992.db2.gz VTQGCRAVMHGNKF-QGZVFWFLSA-N 1 2 471.529 2.743 1 0 JFAFLO O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/C[NH+]3CCOCC3)cc2C1 ZINC000028527030 563068090 /nfs/dbraw/zinc/06/80/90/563068090.db2.gz ADXBEEAHQAXNTH-IHITYGOKSA-N 1 2 485.572 2.608 1 0 JFAFLO O=C(CCC[NH+]1CCOCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 ZINC000028711462 563076484 /nfs/dbraw/zinc/07/64/84/563076484.db2.gz QKKONFJQICNRCP-FQEVSTJZSA-N 1 2 494.527 2.800 1 0 JFAFLO O=C(OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1 ZINC000028880238 563084634 /nfs/dbraw/zinc/08/46/34/563084634.db2.gz CUJOYIIUBNBHOL-FQEVSTJZSA-N 1 2 494.013 2.597 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3cscc3n(C(=O)C(C)(C)C)c2=O)CC1 ZINC000029482028 563105319 /nfs/dbraw/zinc/10/53/19/563105319.db2.gz OFPTYZNZQMRUKU-UHFFFAOYSA-N 1 2 470.595 2.742 1 0 JFAFLO COc1cc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc(OC)c1OC ZINC000035274917 563119853 /nfs/dbraw/zinc/11/98/53/563119853.db2.gz YTLXJPCJBOJBRP-SFHVURJKSA-N 1 2 466.542 2.754 1 0 JFAFLO C[N@@H+]1Cc2c(c3c(nc2N2CCOCC2)sc2c3ncnc2NCCN2CCOCC2)CC1(C)C ZINC000035802725 563120472 /nfs/dbraw/zinc/12/04/72/563120472.db2.gz IUXAQCNYBMAYCZ-UHFFFAOYSA-N 1 2 497.669 2.587 1 0 JFAFLO C[N@H+]1Cc2c(c3c(nc2N2CCOCC2)sc2c3ncnc2NCCN2CCOCC2)CC1(C)C ZINC000035802725 563120473 /nfs/dbraw/zinc/12/04/73/563120473.db2.gz IUXAQCNYBMAYCZ-UHFFFAOYSA-N 1 2 497.669 2.587 1 0 JFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040424353 563142868 /nfs/dbraw/zinc/14/28/68/563142868.db2.gz UULVUZIVDWPSAQ-YADHBBJMSA-N 1 2 452.580 2.927 1 0 JFAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ncccn3)oc21 ZINC000040936270 563157961 /nfs/dbraw/zinc/15/79/61/563157961.db2.gz BMBHTTNJUXBIBT-HXUWFJFHSA-N 1 2 481.940 2.670 1 0 JFAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ncccn3)oc21 ZINC000040936270 563157962 /nfs/dbraw/zinc/15/79/62/563157962.db2.gz BMBHTTNJUXBIBT-HXUWFJFHSA-N 1 2 481.940 2.670 1 0 JFAFLO CCOC(=O)c1[nH]c(-c2cc(Cl)nc(Cl)c2)nc1NC(=S)NCCC[NH+]1CCOCC1 ZINC000045195772 563177725 /nfs/dbraw/zinc/17/77/25/563177725.db2.gz LYMIHSOVAKSAIK-UHFFFAOYSA-N 1 2 487.413 2.964 1 0 JFAFLO CCOC(=O)c1nc(-c2cc(Cl)nc(Cl)c2)[nH]c1NC(=S)NCCC[NH+]1CCOCC1 ZINC000045195772 563177726 /nfs/dbraw/zinc/17/77/26/563177726.db2.gz LYMIHSOVAKSAIK-UHFFFAOYSA-N 1 2 487.413 2.964 1 0 JFAFLO COC(=O)c1c2c(sc1S(=O)(=O)NCC[NH+](C)C)CN(C[C@H](C)c1ccccc1)CC2 ZINC000045302682 563186730 /nfs/dbraw/zinc/18/67/30/563186730.db2.gz ZIBSVFOTSWVCOY-INIZCTEOSA-N 1 2 465.641 2.536 1 0 JFAFLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000059531393 563209082 /nfs/dbraw/zinc/20/90/82/563209082.db2.gz LTAQJCFSTFWMEI-UNMCSNQZSA-N 1 2 454.575 2.910 3 0 JFAFLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000059531393 563209083 /nfs/dbraw/zinc/20/90/83/563209083.db2.gz LTAQJCFSTFWMEI-UNMCSNQZSA-N 1 2 454.575 2.910 3 0 JFAFLO