smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2nc3cc(Cl)ccc3c(NCC[NH2+]CCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)c2c1 ZINC000026580225 561805618 /nfs/dbraw/zinc/80/56/18/561805618.db2.gz APQIOBDMOGNRCR-UHFFFAOYSA-N 1 3 586.523 7.527 1 10 KKCFHO O=C(OCCN1CCCCC1)c1ccc(/N=N/Nc2ccc(C(=O)OCC[NH+]3CCCCC3)cc2)cc1 ZINC000027101493 561838768 /nfs/dbraw/zinc/83/87/68/561838768.db2.gz SOVATZTZZWCGRU-UHFFFAOYSA-N 1 3 507.635 5.083 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH+](C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)c2c1 ZINC000028640266 561942738 /nfs/dbraw/zinc/94/27/38/561942738.db2.gz UPJOSXKZMBUKMA-UHFFFAOYSA-N 1 3 628.604 8.649 1 10 KKCFHO c1ccc2c(c1)[nH+]c1ccccc1c2NCCCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 ZINC000043532474 562649338 /nfs/dbraw/zinc/64/93/38/562649338.db2.gz DKCVWQHZPRQRKN-UHFFFAOYSA-N 1 3 573.810 7.891 1 10 KKCFHO C[NH+](C)CCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(/C=C/c4cc(Cl)cc(Cl)c4)cc3)CC2)cc1 ZINC000049626986 562667472 /nfs/dbraw/zinc/66/74/72/562667472.db2.gz YFFVTXHBXBXNGV-AATRIKPKSA-N 1 3 595.615 6.436 1 10 KKCFHO COc1ccccc1N1CCN(CCCn2cc(CCCC[N@@H+]3CCc4cc(O)c(O)cc4[C@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049722954 562672730 /nfs/dbraw/zinc/67/27/30/562672730.db2.gz JQGRSOUGXXQUQI-XIFFEERXSA-N 1 3 624.830 5.232 1 10 KKCFHO COc1ccccc1N1CCN(CCCn2cc(CCCC[N@H+]3CCc4cc(O)c(O)cc4[C@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049722954 562672731 /nfs/dbraw/zinc/67/27/31/562672731.db2.gz JQGRSOUGXXQUQI-XIFFEERXSA-N 1 3 624.830 5.232 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccc(Cc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000049917537 562693535 /nfs/dbraw/zinc/69/35/35/562693535.db2.gz HOFKNSCBIDWFAM-UHFFFAOYSA-N 1 3 552.681 10.167 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)C(=O)[C@@H](CCCC[NH3+])NC(=O)OC(C)(C)C)c2c1 ZINC000095545463 562758081 /nfs/dbraw/zinc/75/80/81/562758081.db2.gz XXGNVUVMNONZCU-KXQOOQHDSA-N 1 3 842.869 9.569 1 10 KKCFHO CC[NH+](CC)Cc1ccc(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+][C@H](C)c3ccccc3)cc2)cc1[O-] ZINC000095592851 562776029 /nfs/dbraw/zinc/77/60/29/562776029.db2.gz VEOLNFNIPDPIPD-ITUZVUEHSA-N 1 3 580.773 6.030 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)c2c1 ZINC000006004455 561701155 /nfs/dbraw/zinc/70/11/55/561701155.db2.gz JXKNOHCXCIJXLN-UHFFFAOYSA-N 1 3 614.577 8.307 1 10 KKCFHO CSc1ccc2c(c1)nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2cc(SC)ccc21 ZINC000005370754 561695661 /nfs/dbraw/zinc/69/56/61/561695661.db2.gz MPUVSNOPNFYRBR-UHFFFAOYSA-N 1 3 590.862 10.398 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000029057236 561995259 /nfs/dbraw/zinc/99/52/59/561995259.db2.gz FZDDLKNOSWOGAY-UHFFFAOYSA-N 1 3 631.560 7.971 1 10 KKCFHO COc1ccccc1N1CCN(CCCn2cc(CCCC[N@@H+]3CCc4cc(O)c(O)cc4[C@@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049722955 562672746 /nfs/dbraw/zinc/67/27/46/562672746.db2.gz JQGRSOUGXXQUQI-MGBGTMOVSA-N 1 3 624.830 5.232 1 10 KKCFHO COc1ccccc1N1CCN(CCCn2cc(CCCC[N@H+]3CCc4cc(O)c(O)cc4[C@@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049722955 562672747 /nfs/dbraw/zinc/67/27/47/562672747.db2.gz JQGRSOUGXXQUQI-MGBGTMOVSA-N 1 3 624.830 5.232 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(N[C@@H](c3ccc(Cl)cc3)c3ccc(C[NH+]4CCCC4)cc3)c2c1 ZINC000049881841 562691231 /nfs/dbraw/zinc/69/12/31/562691231.db2.gz FLUJZEBIESJURW-WJOKGBTCSA-N 1 3 542.510 8.501 1 10 KKCFHO CN(CCCNc1c2ccccc2[nH+]c2c1CCCC2)CCC[NH2+]Cc1cc(Cl)c2cccnc2c1[O-] ZINC000053243664 562696831 /nfs/dbraw/zinc/69/68/31/562696831.db2.gz PAIAUVBTMGLHFA-UHFFFAOYSA-N 1 3 518.105 5.935 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](CO)NC(=O)OC(C)(C)C)c2c1 ZINC000095544705 562757813 /nfs/dbraw/zinc/75/78/13/562757813.db2.gz PSHSYDUFXWIGEA-QNGWXLTQSA-N 1 3 801.772 8.432 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c2c1 ZINC000095610999 562784722 /nfs/dbraw/zinc/78/47/22/562784722.db2.gz FXLTVQXEEAMFPN-LDLOPFEMSA-N 1 3 813.827 10.096 1 10 KKCFHO O=S(=O)(CCCCCNc1c2ccccc2[nH+]c2ccccc21)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095721481 562788723 /nfs/dbraw/zinc/78/87/23/562788723.db2.gz WOPGCNYPEYDLDY-UHFFFAOYSA-N 1 3 611.771 8.857 1 10 KKCFHO c1ccc2c(c1)nccc2NCCCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859258 562789648 /nfs/dbraw/zinc/78/96/48/562789648.db2.gz JNKUWBLOMRREGK-UHFFFAOYSA-N 1 3 540.711 9.511 1 10 KKCFHO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c5c4c(=O)c4ccccc46)CC3)c2c1 ZINC000150593662 562846464 /nfs/dbraw/zinc/84/64/64/562846464.db2.gz VXZGZOXNXOMADN-UHFFFAOYSA-N 1 3 660.222 6.724 1 10 KKCFHO Clc1ccc2c(c1)nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2cc(Cl)ccc21 ZINC000005437503 561695986 /nfs/dbraw/zinc/69/59/86/561695986.db2.gz SGBQTMFCOOFCMU-UHFFFAOYSA-N 1 3 567.564 10.261 1 10 KKCFHO [O-]c1c(C[NH+]2CCCC2)cc(Nc2cc(-c3ccc4ccccc4c3)nc3ccccc32)cc1C[NH+]1CCCC1 ZINC000029485135 562028156 /nfs/dbraw/zinc/02/81/56/562028156.db2.gz TXJPFVUANOQSHB-UHFFFAOYSA-N 1 3 528.700 7.696 1 10 KKCFHO c1ccc(N(CCCN2CCN(CCCCNc3c4ccccc4[nH+]c4ccccc43)CC2)c2ccccc2)cc1 ZINC000043543892 562649475 /nfs/dbraw/zinc/64/94/75/562649475.db2.gz WGTAYRBGTMVTCG-UHFFFAOYSA-N 1 3 543.759 7.426 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)c3ccc(C[NH+]4CCCC4)cc3)c2c1 ZINC000049841262 562688145 /nfs/dbraw/zinc/68/81/45/562688145.db2.gz YBADEFNMCAZHLV-UHFFFAOYSA-N 1 3 653.053 10.357 1 10 KKCFHO O=C(CCNCc1cc(F)cc(F)c1)Nc1cccc2c1C(=O)c1c(NC(=O)CC[NH2+]Cc3cc(F)cc(F)c3)cccc1C2=O ZINC000082178376 562741674 /nfs/dbraw/zinc/74/16/74/562741674.db2.gz IWNDOHWTDPZLHJ-UHFFFAOYSA-N 1 3 632.614 5.255 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C)c2c1 ZINC000095545452 562758089 /nfs/dbraw/zinc/75/80/89/562758089.db2.gz ZPMYZSGKMZVQOF-KDXMTYKHSA-N 1 3 843.809 9.003 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](COC(C)=O)NC(=O)OC(C)(C)C)c2c1 ZINC000095545453 562758097 /nfs/dbraw/zinc/75/80/97/562758097.db2.gz ZPMYZSGKMZVQOF-LDLOPFEMSA-N 1 3 843.809 9.003 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095614567 562786736 /nfs/dbraw/zinc/78/67/36/562786736.db2.gz PMCOXUHLGWSJFH-VWLOTQADSA-N 1 3 785.773 9.459 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5nnn6c5c4c(=O)c4ccccc46)CC3)c2c1 ZINC000150625413 562848916 /nfs/dbraw/zinc/84/89/16/562848916.db2.gz JYDQVJIJQJVLIZ-UHFFFAOYSA-N 1 3 661.210 6.119 1 10 KKCFHO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5nnn6c5c4c(=O)c4ccccc46)CC3)c2c1 ZINC000150625413 562848917 /nfs/dbraw/zinc/84/89/17/562848917.db2.gz JYDQVJIJQJVLIZ-UHFFFAOYSA-N 1 3 661.210 6.119 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@H+](C)CCCNc3ccc4ncn5c4c3c(=O)c3ccccc35)c2c1 ZINC000005543910 561696479 /nfs/dbraw/zinc/69/64/79/561696479.db2.gz URNPZPRBVNQCKG-UHFFFAOYSA-N 1 3 605.142 7.038 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@@H+](C)CCCNc3ccc4ncn5c4c3c(=O)c3ccccc35)c2c1 ZINC000005543910 561696480 /nfs/dbraw/zinc/69/64/80/561696480.db2.gz URNPZPRBVNQCKG-UHFFFAOYSA-N 1 3 605.142 7.038 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccc(OCCOCCOc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000049605120 562665387 /nfs/dbraw/zinc/66/53/87/562665387.db2.gz HMYWNTSLLXCLRS-UHFFFAOYSA-N 1 3 642.759 10.051 1 10 KKCFHO C[NH+](C)CCNC(=O)c1cccc2c1nc1ccccc1c2NCCCCCCNC(=O)c1ccc2ccccc2n1 ZINC000064559070 562708335 /nfs/dbraw/zinc/70/83/35/562708335.db2.gz LFKARQJXJOIIOG-UHFFFAOYSA-N 1 3 562.718 5.630 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CCN3CCOCC3)c2c1 ZINC000095544680 562757819 /nfs/dbraw/zinc/75/78/19/562757819.db2.gz ZDFKTNAVCXPSOE-UHFFFAOYSA-N 1 3 755.747 8.269 1 10 KKCFHO C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2ccc(C[NH+]3CCCCC3)c([O-])c2)cc1)c1ccccc1 ZINC000095586721 562774068 /nfs/dbraw/zinc/77/40/68/562774068.db2.gz FCQDCOCMBFOUEA-YGRAIWFFSA-N 1 3 592.784 6.175 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CCC(=O)N3CCOCC3)c2c1 ZINC000095610437 562784407 /nfs/dbraw/zinc/78/44/07/562784407.db2.gz HIZHNQFMILEQMB-UHFFFAOYSA-N 1 3 783.757 8.185 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2c1 ZINC000095611000 562784756 /nfs/dbraw/zinc/78/47/56/562784756.db2.gz KZEFNMKNSRDNFB-FAIXQHPJSA-N 1 3 827.854 10.486 1 10 KKCFHO O=S(=O)(CCCCCNc1ccnc2ccccc21)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000095721484 562788734 /nfs/dbraw/zinc/78/87/34/562788734.db2.gz QEISDEWKCLLHCQ-UHFFFAOYSA-N 1 3 561.711 7.704 1 10 KKCFHO CCCCn1cc[n+](Cc2cc3ccccc3c(-c3c(O)c(C[n+]4ccn(CCCC)c4)cc4ccccc43)c2[O-])c1 ZINC000103300899 562824989 /nfs/dbraw/zinc/82/49/89/562824989.db2.gz YJHZDUXIVAOYQZ-UHFFFAOYSA-P 1 3 560.742 6.946 1 10 KKCFHO [O-]c1c2cccc1CN1C=CC(=[NH+]Cc3ccc(cc3)C[NH+]=C3C=CN(C2)c2ccccc23)c2ccccc21 ZINC000377567241 562895911 /nfs/dbraw/zinc/89/59/11/562895911.db2.gz AXGSAMYCJXCNFL-UHFFFAOYSA-N 1 3 508.625 6.752 1 10 KKCFHO [O-]c1c(C[NH+]2CCCCC2)cc(Nc2cc(-c3ccc4ccccc4c3)nc3ccccc32)cc1C[NH+]1CCCCC1 ZINC000029485138 562028091 /nfs/dbraw/zinc/02/80/91/562028091.db2.gz IRJRHXOUHTZPLT-UHFFFAOYSA-N 1 3 556.754 8.476 1 10 KKCFHO O=S(=O)(CCNc1ccnc2ccccc21)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000031438801 562036214 /nfs/dbraw/zinc/03/62/14/562036214.db2.gz YMXFYLRFNQDRPL-UHFFFAOYSA-N 1 3 519.630 6.534 1 10 KKCFHO c1ccc2c(c1)CCc1ccccc1N2CCCN1CCN(CCCCNc2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000043543873 562649486 /nfs/dbraw/zinc/64/94/86/562649486.db2.gz SOUOMDSABHLXNZ-UHFFFAOYSA-N 1 3 569.797 7.525 1 10 KKCFHO CC(C)(C)[NH2+]Cc1c([O-])cc(-c2ccc(C(F)(F)F)cc2)c(C[NH2+]C(C)(C)C)c1Nc1ccnc2cc(Cl)ccc21 ZINC000044069537 562652085 /nfs/dbraw/zinc/65/20/85/562652085.db2.gz ZONHTSYFAODNBF-UHFFFAOYSA-N 1 3 585.114 8.799 1 10 KKCFHO CCC[NH+](CCC)Cc1ccc(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+][C@H](C)c3ccccc3)cc2)cc1[O-] ZINC000095587153 562774209 /nfs/dbraw/zinc/77/42/09/562774209.db2.gz GCDNUMHYBQMKRX-AOJPLYQXSA-N 1 3 608.827 6.811 1 10 KKCFHO C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2ccc([O-])c(C[NH+]3CCCC3)c2)cc1)c1ccccc1 ZINC000095592774 562776050 /nfs/dbraw/zinc/77/60/50/562776050.db2.gz YMUWGOSCIABYBL-ITUZVUEHSA-N 1 3 578.757 5.784 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCN(CCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095610362 562784338 /nfs/dbraw/zinc/78/43/38/562784338.db2.gz ZWRAEBIKHPBAAY-HSZRJFAPSA-N 1 3 757.719 8.679 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCN(CCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095610362 562784339 /nfs/dbraw/zinc/78/43/39/562784339.db2.gz ZWRAEBIKHPBAAY-HSZRJFAPSA-N 1 3 757.719 8.679 1 10 KKCFHO O=S(=O)(CCCNc1c2ccccc2[nH+]c2ccccc21)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095678327 562788327 /nfs/dbraw/zinc/78/83/27/562788327.db2.gz XTXOEYQJMFVCPJ-UHFFFAOYSA-N 1 3 583.717 8.077 1 10 KKCFHO O=S(=O)(CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095831710 562789349 /nfs/dbraw/zinc/78/93/49/562789349.db2.gz ULJPGESMYLBOTC-UHFFFAOYSA-N 1 3 752.922 9.540 1 10 KKCFHO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000096316654 562796519 /nfs/dbraw/zinc/79/65/19/562796519.db2.gz FLQQATFWBRDXHU-UHFFFAOYSA-N 1 3 610.931 8.286 1 10 KKCFHO C[NH+](C)CCNC(=O)c1ccc2c(c1)nc1ccccc1c2NCCCCCCNC(=O)c1cccc2ccccc21 ZINC000064540632 562707757 /nfs/dbraw/zinc/70/77/57/562707757.db2.gz NUWYXQPHWXKRFP-UHFFFAOYSA-N 1 3 561.730 6.235 1 10 KKCFHO C[NH+](C)CCNC(=O)c1ccc2c(c1)nc1ccccc1c2NCCCCCCNS(=O)(=O)c1ccc2cccnc2c1 ZINC000064559069 562708338 /nfs/dbraw/zinc/70/83/38/562708338.db2.gz VENFYBOXXAVHLF-UHFFFAOYSA-N 1 3 598.773 5.178 1 10 KKCFHO C[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c([O-])ccc(O)c1C2=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000082181726 562741925 /nfs/dbraw/zinc/74/19/25/562741925.db2.gz NBKIWKWHFOCOJZ-UHFFFAOYSA-P 1 3 684.750 5.067 1 10 KKCFHO COc1cc2c3c(n(CCCNCCC[NH2+]CCCn4c5c(c6cc(OC)c(OC)cc6c4=O)C(=O)c4ccccc4-5)c(=O)c2cc1OC)-c1ccccc1C3=O ZINC000095541412 562756079 /nfs/dbraw/zinc/75/60/79/562756079.db2.gz RDAXUULQIMXUMI-UHFFFAOYSA-N 1 3 768.867 5.823 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859260 562789641 /nfs/dbraw/zinc/78/96/41/562789641.db2.gz JKOZSPHRKPIPEF-UHFFFAOYSA-N 1 3 682.868 12.375 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859574 562789685 /nfs/dbraw/zinc/78/96/85/562789685.db2.gz NNSLKFQHNBGFRG-UHFFFAOYSA-N 1 3 598.706 10.034 1 10 KKCFHO CC[C@]12C=C[C@@H](c3cc4c(cc3[O-])NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccc(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846687 /nfs/dbraw/zinc/84/66/87/562846687.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 1 3 702.852 5.908 1 10 KKCFHO CC[C@]12C=C[C@@H](c3cc4c(cc3[O-])NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccc(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846688 /nfs/dbraw/zinc/84/66/88/562846688.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 1 3 702.852 5.908 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@@H+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846689 /nfs/dbraw/zinc/84/66/89/562846689.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 1 3 702.852 5.908 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@H+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846690 /nfs/dbraw/zinc/84/66/90/562846690.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 1 3 702.852 5.908 1 10 KKCFHO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCCNCC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 ZINC000163828807 562849443 /nfs/dbraw/zinc/84/94/43/562849443.db2.gz ZZPOTJWVHFJRIX-UHFFFAOYSA-O 1 3 739.985 5.338 1 10 KKCFHO CC(CCC(c1ccccc1)c1ccccc1)(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026499439 561794999 /nfs/dbraw/zinc/79/49/99/561794999.db2.gz VKGJEYTUAKCDPJ-UHFFFAOYSA-N 1 3 630.917 9.768 1 10 KKCFHO [NH3+]CCCCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026846519 561826522 /nfs/dbraw/zinc/82/65/22/561826522.db2.gz JWGFUCQMBNEALR-UHFFFAOYSA-N 1 3 503.650 7.837 1 10 KKCFHO CC(=O)N(CCCNc1c2ccccc2[nH+]c2ccccc21)CCCNc1c2ccccc2nc2c1CCCC2 ZINC000028118010 561904039 /nfs/dbraw/zinc/90/40/39/561904039.db2.gz CCDMRUKANUNSOS-UHFFFAOYSA-N 1 3 531.704 6.968 1 10 KKCFHO CCCCCC[NH+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000028640552 561942951 /nfs/dbraw/zinc/94/29/51/561942951.db2.gz UEQPICKVPRUXTO-UHFFFAOYSA-N 1 3 698.739 10.600 1 10 KKCFHO c1ccc2c(c1)CCc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000043150971 562646405 /nfs/dbraw/zinc/64/64/05/562646405.db2.gz OGBCUZPRUIHGDG-UHFFFAOYSA-N 1 3 541.743 6.745 1 10 KKCFHO CC(C)(C)[NH2+]Cc1c([O-])cc(-c2ccc(Cl)cc2)c(C[NH2+]C(C)(C)C)c1Nc1ccnc2cc(Cl)ccc21 ZINC000043543950 562649575 /nfs/dbraw/zinc/64/95/75/562649575.db2.gz DMOICIGGLIWPBD-UHFFFAOYSA-N 1 3 551.562 8.434 1 10 KKCFHO COc1cc2c3c(n(CCCNCCC[NH2+]CCCn4c5c(c6ccccc6c4=O)C(=O)c4ccccc4-5)c(=O)c2cc1OC)-c1ccccc1C3=O ZINC000049938235 562695174 /nfs/dbraw/zinc/69/51/74/562695174.db2.gz JULIXIFRZRRLSM-UHFFFAOYSA-N 1 3 708.815 5.806 1 10 KKCFHO COc1cc2c3c(n(CCC[NH2+]CCCNCCCn4c5c(c6ccccc6c4=O)C(=O)c4ccccc4-5)c(=O)c2cc1OC)-c1ccccc1C3=O ZINC000049938235 562695175 /nfs/dbraw/zinc/69/51/75/562695175.db2.gz JULIXIFRZRRLSM-UHFFFAOYSA-N 1 3 708.815 5.806 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](CO)NC(=O)OC(C)(C)C)c2c1 ZINC000095544706 562757809 /nfs/dbraw/zinc/75/78/09/562757809.db2.gz PSHSYDUFXWIGEA-DIPNUNPCSA-N 1 3 801.772 8.432 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCN(CCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095610361 562784326 /nfs/dbraw/zinc/78/43/26/562784326.db2.gz ZWRAEBIKHPBAAY-QHCPKHFHSA-N 1 3 757.719 8.679 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCN(CCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095610361 562784327 /nfs/dbraw/zinc/78/43/27/562784327.db2.gz ZWRAEBIKHPBAAY-QHCPKHFHSA-N 1 3 757.719 8.679 1 10 KKCFHO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[NH+]6[C@H]87)C[C@H]9C(=O)OC)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854825 /nfs/dbraw/zinc/85/48/25/562854825.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 1 3 686.853 5.687 1 10 KKCFHO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[NH+]6[C@H]87)C[C@H]9C(=O)OC)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854826 /nfs/dbraw/zinc/85/48/26/562854826.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 1 3 686.853 5.687 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[N@H+]6[C@H]87)C[C@H]9C(=O)OC)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854827 /nfs/dbraw/zinc/85/48/27/562854827.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 1 3 686.853 5.687 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[N@@H+]6[C@H]87)C[C@H]9C(=O)OC)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854828 /nfs/dbraw/zinc/85/48/28/562854828.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 1 3 686.853 5.687 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CCC(N)=O)c2c1 ZINC000026579570 561804988 /nfs/dbraw/zinc/80/49/88/561804988.db2.gz VFONIYULTILXRA-UHFFFAOYSA-N 1 3 713.666 7.812 1 10 KKCFHO O=C(c1cccc2c1nc1ccccc1c2NCCCC[NH2+]CCCNc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc21)N1CCOCC1 ZINC000027655874 561877568 /nfs/dbraw/zinc/87/75/68/561877568.db2.gz GDZZEMBSGNYUJH-UHFFFAOYSA-N 1 3 725.894 6.318 1 10 KKCFHO c1ccc(N(CCCN2CCN(CCNc3c4ccccc4[nH+]c4ccccc43)CC2)c2ccccc2)cc1 ZINC000040764162 562079484 /nfs/dbraw/zinc/07/94/84/562079484.db2.gz OABAOAIXGOPYON-UHFFFAOYSA-N 1 3 515.705 6.646 1 10 KKCFHO C[NH+](C)CCNC(=O)c1cccc2c1nc1ccccc1c2NCCCCCCNC(=O)c1cccc2ccccc21 ZINC000064540630 562707764 /nfs/dbraw/zinc/70/77/64/562707764.db2.gz YVLYLAFQQXOYEP-UHFFFAOYSA-N 1 3 561.730 6.235 1 10 KKCFHO COc1cc(NS(=O)(=O)CCCCCS(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)c(OC)c2)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000095721509 562788728 /nfs/dbraw/zinc/78/87/28/562788728.db2.gz DAGQQEQAQXEXGC-UHFFFAOYSA-N 1 3 827.001 9.948 1 10 KKCFHO O=S(=O)(CCCCCCNc1c2ccccc2[nH+]c2ccccc21)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095785561 562789064 /nfs/dbraw/zinc/78/90/64/562789064.db2.gz VTBBHJZHYPLZQN-UHFFFAOYSA-N 1 3 625.798 9.247 1 10 KKCFHO O=S(=O)(CCNc1c2ccccc2[nH+]c2ccccc21)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095795116 562789118 /nfs/dbraw/zinc/78/91/18/562789118.db2.gz JQGVJRLJLVGXDU-UHFFFAOYSA-N 1 3 569.690 7.687 1 10 KKCFHO Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCC[N@@H+]4[C@H]12)C3 ZINC000377820937 562896160 /nfs/dbraw/zinc/89/61/60/562896160.db2.gz XSWRGRVWQZJKQT-FWOCMLHMSA-N 1 3 562.802 6.818 1 10 KKCFHO Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCC[N@H+]4[C@H]12)C3 ZINC000377820937 562896161 /nfs/dbraw/zinc/89/61/61/562896161.db2.gz XSWRGRVWQZJKQT-FWOCMLHMSA-N 1 3 562.802 6.818 1 10 KKCFHO C[NH2+]Cc1cc(CCC(=O)CC(=O)C2=C(CNC3=[NH+]CC=C3)Cc3[nH]ccc3[C@@H]2CCCCc2cccc(O)c2)cc(OC)c1[O-] ZINC000085626944 565160281 /nfs/dbraw/zinc/16/02/81/565160281.db2.gz XZAPHXISWCHOMV-NWWLCHBLSA-N 1 3 622.766 5.837 1 10 biogenic,in-vitro KKCFHO C[C@@H](NC(=O)c1ccccc1)C(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000014299994 561739546 /nfs/dbraw/zinc/73/95/46/561739546.db2.gz DPCLHCBIRDCSNZ-HHHXNRCGSA-N 1 3 569.790 6.800 1 10 KKCFHO O=C(NCC(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1)c1ccccc1 ZINC000026495432 561794239 /nfs/dbraw/zinc/79/42/39/561794239.db2.gz HRHGWYKAWJOROR-UHFFFAOYSA-N 1 3 555.763 6.412 1 10 KKCFHO c1ccc2c(c1)nccc2NCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000032130659 562037025 /nfs/dbraw/zinc/03/70/25/562037025.db2.gz PSNLYTMWDDGYMU-UHFFFAOYSA-N 1 3 512.657 8.731 1 10 KKCFHO COc1ccc(N2CCN(CCCC[NH2+]Cc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049625705 562666808 /nfs/dbraw/zinc/66/68/08/562666808.db2.gz XPMXMJQGODXVGJ-UHFFFAOYSA-N 1 3 571.549 5.955 1 10 KKCFHO CC[C@H]1C[N@@H+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691188 /nfs/dbraw/zinc/69/11/88/562691188.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[N@H+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691189 /nfs/dbraw/zinc/69/11/89/562691189.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[N@@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691190 /nfs/dbraw/zinc/69/11/90/562691190.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[N@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691191 /nfs/dbraw/zinc/69/11/91/562691191.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 1 3 553.795 6.258 1 10 KKCFHO C[NH+](C)CCNC(=O)c1cccc2c1nc1ccccc1c2NCCCCCCNS(=O)(=O)c1ccc2cccnc2c1 ZINC000064559068 562708306 /nfs/dbraw/zinc/70/83/06/562708306.db2.gz FTXUMWBNRTZKCQ-UHFFFAOYSA-N 1 3 598.773 5.178 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CNC(=O)OC(C)(C)C)c2c1 ZINC000095544681 562757788 /nfs/dbraw/zinc/75/77/88/562757788.db2.gz GSPJJCDRXMJKAL-UHFFFAOYSA-N 1 3 771.746 9.071 1 10 KKCFHO O=S(=O)(CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095721511 562788710 /nfs/dbraw/zinc/78/87/10/562788710.db2.gz RIRQQPDAFDZPCE-UHFFFAOYSA-N 1 3 766.949 9.931 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859259 562789609 /nfs/dbraw/zinc/78/96/09/562789609.db2.gz QNIMNAVFNIBCHS-UHFFFAOYSA-N 1 3 640.787 11.205 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859262 562789614 /nfs/dbraw/zinc/78/96/14/562789614.db2.gz RXJNISWOMFWARF-UHFFFAOYSA-N 1 3 654.814 11.595 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859254 562789617 /nfs/dbraw/zinc/78/96/17/562789617.db2.gz INLBFKJBWPPVDJ-UHFFFAOYSA-N 1 3 626.760 10.815 1 10 KKCFHO O=C(CCN1CCCCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCCCCC3)cc1C2=O ZINC000198764260 562872844 /nfs/dbraw/zinc/87/28/44/562872844.db2.gz DOMCCQXROQQPDQ-UHFFFAOYSA-N 1 3 572.750 5.651 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000026579240 561804382 /nfs/dbraw/zinc/80/43/82/561804382.db2.gz DRDILVFOZFUIBO-UHFFFAOYSA-N 1 3 599.562 9.498 1 10 KKCFHO c1ccc(N(CCCN2CCN(CCCNc3c4ccccc4[nH+]c4ccccc43)CC2)c2ccccc2)cc1 ZINC000040576076 562078299 /nfs/dbraw/zinc/07/82/99/562078299.db2.gz VFVSERXNRCNWCG-UHFFFAOYSA-N 1 3 529.732 7.036 1 10 KKCFHO C[NH+](C)CCNC(=O)c1ccc2c(c1)nc1ccccc1c2NCCCCCCNC(=O)c1ccc2ccccc2n1 ZINC000064559259 562708400 /nfs/dbraw/zinc/70/84/00/562708400.db2.gz NINHZSJQKGWPPD-UHFFFAOYSA-N 1 3 562.718 5.630 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095540494 562755755 /nfs/dbraw/zinc/75/57/55/562755755.db2.gz LYRXTUKNCWBKDW-SANMLTNESA-N 1 3 842.825 8.576 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)C(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C)c2c1 ZINC000095545462 562758067 /nfs/dbraw/zinc/75/80/67/562758067.db2.gz XXGNVUVMNONZCU-LHEWISCISA-N 1 3 842.869 9.569 1 10 KKCFHO O=S(=O)(CCCNc1ccnc2ccccc21)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000095678329 562788312 /nfs/dbraw/zinc/78/83/12/562788312.db2.gz ZMAUTPMZYBLUGN-UHFFFAOYSA-N 1 3 533.657 6.924 1 10 KKCFHO [O-]c1cc(Cc2c3ccc(O)cc3sc2-c2ccc(OCC[NH+]3CCCC3)cc2)ccc1C[NH+]1CCCC1 ZINC000028223294 561907534 /nfs/dbraw/zinc/90/75/34/561907534.db2.gz FWXFFAQBLUCZPF-UHFFFAOYSA-N 1 3 528.718 6.641 1 10 KKCFHO c1ccc2c(c1)CCc1ccccc1N2CCCN1CCN(CCCNc2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000043620455 562650265 /nfs/dbraw/zinc/65/02/65/562650265.db2.gz LVCSSHVDDZSJFQ-UHFFFAOYSA-N 1 3 555.770 7.135 1 10 KKCFHO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN3CCN(CCCN4c5ccccc5Sc5ccccc54)CC3)c2c1 ZINC000044306304 562653717 /nfs/dbraw/zinc/65/37/17/562653717.db2.gz XPYLJEYGJULWNO-UHFFFAOYSA-N 1 3 610.227 7.773 1 10 KKCFHO CC[C@H]1C[N@@H+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691176 /nfs/dbraw/zinc/69/11/76/562691176.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[N@H+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691177 /nfs/dbraw/zinc/69/11/77/562691177.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[N@@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691178 /nfs/dbraw/zinc/69/11/78/562691178.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[N@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691179 /nfs/dbraw/zinc/69/11/79/562691179.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[N@@H+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699188 /nfs/dbraw/zinc/69/91/88/562699188.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[N@H+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699189 /nfs/dbraw/zinc/69/91/89/562699189.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[N@@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699190 /nfs/dbraw/zinc/69/91/90/562699190.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@@H]3c4ccc([O-])c([C@@H]5CCC[N@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699191 /nfs/dbraw/zinc/69/91/91/562699191.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 1 3 553.795 6.258 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095540495 562755759 /nfs/dbraw/zinc/75/57/59/562755759.db2.gz LYRXTUKNCWBKDW-AREMUKBSSA-N 1 3 842.825 8.576 1 10 KKCFHO COc1ccc2c(c1)nc1cc(Cl)ccc1c2NCCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2cc(OC)ccc21 ZINC000005370752 561695674 /nfs/dbraw/zinc/69/56/74/561695674.db2.gz GMFGCBJSZMHJTR-UHFFFAOYSA-N 1 3 627.616 10.278 1 10 KKCFHO C[C@H](NC(=O)c1ccccc1)C(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026495429 561794180 /nfs/dbraw/zinc/79/41/80/561794180.db2.gz DPCLHCBIRDCSNZ-MHZLTWQESA-N 1 3 569.790 6.800 1 10 KKCFHO O=C(c1cccc2c1nc1ccccc1c2NCCC[NH2+]CCCNc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc21)N1CCOCC1 ZINC000027651856 561876631 /nfs/dbraw/zinc/87/66/31/561876631.db2.gz VKUZSBGMHPHEMG-UHFFFAOYSA-N 1 3 711.867 5.928 1 10 KKCFHO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCC[NH2+]CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000049778278 562681116 /nfs/dbraw/zinc/68/11/16/562681116.db2.gz LNUSUIGEDBJTHT-UHFFFAOYSA-N 1 3 648.763 5.789 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)C(=O)CC[NH+]3CCCCC3)c2c1 ZINC000095544698 562757804 /nfs/dbraw/zinc/75/78/04/562757804.db2.gz XKKOTZAWXHBAFL-UHFFFAOYSA-N 1 3 753.775 9.422 1 10 KKCFHO CC[NH+](CC)Cc1cc(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]C3CCCC3)cc2)ccc1[O-] ZINC000095586479 562773939 /nfs/dbraw/zinc/77/39/39/562773939.db2.gz RQWIVOOZZDCFBD-XDFJSJKPSA-N 1 3 544.740 5.212 1 10 KKCFHO O=S(=O)(CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095678428 562788322 /nfs/dbraw/zinc/78/83/22/562788322.db2.gz YTYVUEZYXPHWKP-UHFFFAOYSA-N 1 3 738.895 9.150 1 10 KKCFHO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(OCCCCOc2cc(NS(C)(=O)=O)ccc2Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000095754017 562788872 /nfs/dbraw/zinc/78/88/72/562788872.db2.gz ADWGRQPIYNKDMR-UHFFFAOYSA-N 1 3 812.974 9.558 1 10 KKCFHO O=S(=O)(CCCCCCNc1ccnc2ccccc21)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000095785565 562789099 /nfs/dbraw/zinc/78/90/99/562789099.db2.gz RLMGEJGAGBUZKI-UHFFFAOYSA-N 1 3 575.738 8.094 1 10 KKCFHO COc1cc(NS(=O)(=O)CCCCS(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)c(OC)c2)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000095831709 562789273 /nfs/dbraw/zinc/78/92/73/562789273.db2.gz SJIPVTVPMMWEEW-UHFFFAOYSA-N 1 3 812.974 9.558 1 10 KKCFHO CC[C@]12C=C[C@H](c3cc4c(cc3[O-])NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccc(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846665 /nfs/dbraw/zinc/84/66/65/562846665.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 1 3 702.852 5.908 1 10 KKCFHO CC[C@]12C=C[C@H](c3cc4c(cc3[O-])NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccc(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846666 /nfs/dbraw/zinc/84/66/66/562846666.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 1 3 702.852 5.908 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@@H+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846667 /nfs/dbraw/zinc/84/66/67/562846667.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 1 3 702.852 5.908 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@H+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846668 /nfs/dbraw/zinc/84/66/68/562846668.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 1 3 702.852 5.908 1 10 KKCFHO Brc1ccc2c(c1)nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2cc(Br)ccc21 ZINC000150644783 562848974 /nfs/dbraw/zinc/84/89/74/562848974.db2.gz GVBHXHXCNBSVMF-UHFFFAOYSA-N 1 3 656.466 10.479 1 10 KKCFHO COc1ccc2c(c1)nc1ccc(Cl)cc1c2NCCCCCCCCNc1c2ccc(OC)cc2[nH+]c2ccc(Cl)cc21 ZINC000005439956 561695895 /nfs/dbraw/zinc/69/58/95/561695895.db2.gz UGXUTRRRMCSNJZ-UHFFFAOYSA-N 1 3 627.616 10.278 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccccc4[nH+]c4ccccc43)c2c1 ZINC000029251955 562011368 /nfs/dbraw/zinc/01/13/68/562011368.db2.gz BEIAZVORPPUAPE-UHFFFAOYSA-N 1 3 535.091 8.836 1 10 KKCFHO c1ccc2c(c1)nccc2NCCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000032130661 562037014 /nfs/dbraw/zinc/03/70/14/562037014.db2.gz WKZCKINWIPKVTM-UHFFFAOYSA-N 1 3 526.684 9.121 1 10 KKCFHO CC(C)(C)[NH2+]Cc1c([O-])cc(-c2ccc(Cl)cc2)c(C[NH2+]C(C)(C)C)c1Nc1cc[n+]([O-])c2cc(Cl)ccc12 ZINC000044053360 562652018 /nfs/dbraw/zinc/65/20/18/562652018.db2.gz XJIKXJSSZNPQOY-UHFFFAOYSA-N 1 3 567.561 7.672 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c2c1 ZINC000095611001 562784718 /nfs/dbraw/zinc/78/47/18/562784718.db2.gz KZEFNMKNSRDNFB-RRHRGVEJSA-N 1 3 827.854 10.486 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2c1 ZINC000095610998 562784745 /nfs/dbraw/zinc/78/47/45/562784745.db2.gz FXLTVQXEEAMFPN-KDXMTYKHSA-N 1 3 813.827 10.096 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c2c1 ZINC000095613261 562786174 /nfs/dbraw/zinc/78/61/74/562786174.db2.gz PMCOXUHLGWSJFH-RUZDIDTESA-N 1 3 785.773 9.459 1 10 KKCFHO O=S(=O)(CCCCNc1ccnc2ccccc21)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000095831692 562789296 /nfs/dbraw/zinc/78/92/96/562789296.db2.gz ICZMIGURBAADAK-UHFFFAOYSA-N 1 3 547.684 7.314 1 10 KKCFHO O=S(=O)(CCCCNc1c2ccccc2[nH+]c2ccccc21)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000095831691 562789318 /nfs/dbraw/zinc/78/93/18/562789318.db2.gz BETNNGBFBCSSOR-UHFFFAOYSA-N 1 3 597.744 8.467 1 10 KKCFHO CC[C@H]1C[N@@H+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851906 /nfs/dbraw/zinc/85/19/06/562851906.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[N@H+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851907 /nfs/dbraw/zinc/85/19/07/562851907.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[N@@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851908 /nfs/dbraw/zinc/85/19/08/562851908.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@H]1C[NH+]2CC[C@H]3c4ccc([O-])c([C@@H]5CCC[N@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851909 /nfs/dbraw/zinc/85/19/09/562851909.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 3 553.795 6.258 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@@H+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854785 /nfs/dbraw/zinc/85/47/85/562854785.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 1 3 718.851 5.120 1 10 KKCFHO CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@H+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854786 /nfs/dbraw/zinc/85/47/86/562854786.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 1 3 718.851 5.120 1 10 KKCFHO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[NH+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854787 /nfs/dbraw/zinc/85/47/87/562854787.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 1 3 718.851 5.120 1 10 KKCFHO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[NH+]6[C@H]97)c([O-])cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854788 /nfs/dbraw/zinc/85/47/88/562854788.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 1 3 718.851 5.120 1 10 KKCFHO Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@H]1[C@]1(C[C@@H]4C=CCCCC[N@@H+]4[C@H]12)C3 ZINC000377820938 562896187 /nfs/dbraw/zinc/89/61/87/562896187.db2.gz XSWRGRVWQZJKQT-XTQDWNIJSA-N 1 3 562.802 6.818 1 10 KKCFHO Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@H]1[C@]1(C[C@@H]4C=CCCCC[N@H+]4[C@H]12)C3 ZINC000377820938 562896188 /nfs/dbraw/zinc/89/61/88/562896188.db2.gz XSWRGRVWQZJKQT-XTQDWNIJSA-N 1 3 562.802 6.818 1 10 KKCFHO [O-]c1cc(CCCc2ccc(CCCc3ccc(C[NH+]4CCCCC4)c(O)c3)cc2)ccc1C[NH+]1CCCCC1 ZINC000474609369 562905603 /nfs/dbraw/zinc/90/56/03/562905603.db2.gz QIASPZYJSUPPSV-UHFFFAOYSA-N 1 3 540.792 7.420 1 10 KKCFHO C[NH2+]Cc1cc(CCC(=O)CC(=O)C2=C(CNC3=[NH+]CC=C3)Cc3[nH]ccc3[C@@H]2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1[O-] ZINC000085626910 565160169 /nfs/dbraw/zinc/16/01/69/565160169.db2.gz AVYFOGGUKAGINC-HQLCXMBOSA-N 1 3 676.858 7.149 1 10 biogenic,in-vitro KKCFHO CCC[NH+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000028640542 561942858 /nfs/dbraw/zinc/94/28/58/561942858.db2.gz JRSYPYPFGPTVFP-UHFFFAOYSA-N 1 3 656.658 9.430 1 10 KKCFHO CCN(CC)CCn1nc2c3c1ccc(NCCCCCCC[NH+](CC)CC)c3C(=O)c1ccccc1-2 ZINC000028759704 561957627 /nfs/dbraw/zinc/95/76/27/561957627.db2.gz IBXCJEGZHYXRIL-UHFFFAOYSA-N 1 3 503.735 6.294 1 10 KKCFHO c1ccc2c(c1)[nH+]c1ccccc1c2NCCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 ZINC000044053493 562652016 /nfs/dbraw/zinc/65/20/16/562652016.db2.gz ZIQWDOJJNJTKMF-UHFFFAOYSA-N 1 3 559.783 7.501 1 10 KKCFHO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1 ZINC000044069758 562652138 /nfs/dbraw/zinc/65/21/38/562652138.db2.gz ISCNHBRWKDKWFW-UHFFFAOYSA-N 1 3 606.214 7.407 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(N[C@H](c3ccc(Cl)cc3)c3ccc(C[NH+]4CCCC4)cc3)c2c1 ZINC000049881840 562691205 /nfs/dbraw/zinc/69/12/05/562691205.db2.gz FLUJZEBIESJURW-HKBQPEDESA-N 1 3 542.510 8.501 1 10 KKCFHO CN(C)c1cccc2cc(S(=O)(=O)NCCCCCCNc3c4ccccc4nc4c(C(=O)NCC[NH+](C)C)cccc43)ccc21 ZINC000064559062 562708289 /nfs/dbraw/zinc/70/82/89/562708289.db2.gz BBQWQWHGOZDRSK-UHFFFAOYSA-N 1 3 640.854 5.849 1 10 KKCFHO CC[NH+](CC)Cc1cc(Nc2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]C3CCCC3)c2)ccc1[O-] ZINC000095591478 562775645 /nfs/dbraw/zinc/77/56/45/562775645.db2.gz WHCWEHIDPOSHMN-XDFJSJKPSA-N 1 3 544.740 5.212 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859253 562789663 /nfs/dbraw/zinc/78/96/63/562789663.db2.gz OVIRICDQMHZCKT-UHFFFAOYSA-N 1 3 612.733 10.425 1 10 KKCFHO [O-]c1c2cc(I)cc1CN1C=CC(=[NH+]Cc3ccc(cc3)C[NH+]=C3C=CN(C2)c2ccccc23)c2ccccc21 ZINC000377829948 562896228 /nfs/dbraw/zinc/89/62/28/562896228.db2.gz PGYXZIOIFHFWNL-UHFFFAOYSA-N 1 3 634.521 7.357 1 10 KKCFHO COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@H]3N(C)CC2)CC[N@@H+]1C ZINC000070454739 565120171 /nfs/dbraw/zinc/12/01/71/565120171.db2.gz BPJPWJSSKSLGNM-LOYHVIPDSA-N 1 3 622.762 6.646 1 10 biogenic,in-vitro KKCFHO COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@H]3N(C)CC2)CC[N@H+]1C ZINC000070454739 565120173 /nfs/dbraw/zinc/12/01/73/565120173.db2.gz BPJPWJSSKSLGNM-LOYHVIPDSA-N 1 3 622.762 6.646 1 10 biogenic,in-vitro KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000005373012 561695843 /nfs/dbraw/zinc/69/58/43/561695843.db2.gz PJKQWFZYJDFYFP-UHFFFAOYSA-N 1 3 627.616 10.278 1 10 KKCFHO O=C(NCC(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1)C(c1ccccc1)c1ccccc1 ZINC000026497274 561794551 /nfs/dbraw/zinc/79/45/51/561794551.db2.gz YACSDTJCAFRQSE-UHFFFAOYSA-N 1 3 645.888 7.930 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000026579241 561804297 /nfs/dbraw/zinc/80/42/97/561804297.db2.gz AWCCOINKBVLOIO-UHFFFAOYSA-N 1 3 655.670 11.058 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)C(=O)CC[NH+]3CCCC3)c2c1 ZINC000026579948 561805348 /nfs/dbraw/zinc/80/53/48/561805348.db2.gz AXGHORNACDBNJQ-UHFFFAOYSA-N 1 3 739.748 9.032 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH+](CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)CC3CC3)c2c1 ZINC000028640548 561942850 /nfs/dbraw/zinc/94/28/50/561942850.db2.gz NGZWXDCMMSEYRD-UHFFFAOYSA-N 1 3 668.669 9.430 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH+](CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)CCc3ccccc3)c2c1 ZINC000028640785 561942938 /nfs/dbraw/zinc/94/29/38/561942938.db2.gz FBTZNLNWUXVVSS-UHFFFAOYSA-N 1 3 718.729 10.262 1 10 KKCFHO CCC[NH+](CCC)Cc1cc(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+][C@H](C)c3ccccc3)cc2)ccc1[O-] ZINC000095591805 562775776 /nfs/dbraw/zinc/77/57/76/562775776.db2.gz RJNMJOJNCLYOIW-AOJPLYQXSA-N 1 3 608.827 6.811 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859572 562789698 /nfs/dbraw/zinc/78/96/98/562789698.db2.gz LKRHRFUBZZTCDA-UHFFFAOYSA-N 1 3 668.841 11.985 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859619 562789729 /nfs/dbraw/zinc/78/97/29/562789729.db2.gz APZYYMVCWIPXDZ-UHFFFAOYSA-N 1 3 710.922 13.155 1 10 KKCFHO CSc1cccc2c1nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2c(SC)cccc12 ZINC000005439266 561695916 /nfs/dbraw/zinc/69/59/16/561695916.db2.gz WYOJTIWWMMMDJN-UHFFFAOYSA-N 1 3 590.862 10.398 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCC[NH2+]CCCNC(=O)c3cc(-c4ccccc4)nc4ccccc43)c2c1 ZINC000006005558 561701390 /nfs/dbraw/zinc/70/13/90/561701390.db2.gz GEJSTEAMNUHCIV-UHFFFAOYSA-N 1 3 590.127 7.087 1 10 KKCFHO CC(CCC(O)(c1ccccc1)c1ccccc1)(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026497264 561794592 /nfs/dbraw/zinc/79/45/92/561794592.db2.gz UFNFPRCIIMCYDD-UHFFFAOYSA-N 1 3 646.916 8.872 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000026580226 561805615 /nfs/dbraw/zinc/80/56/15/561805615.db2.gz NEIJVOTWLLXQNI-UHFFFAOYSA-N 1 3 683.724 11.838 1 10 KKCFHO CC[NH+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000028640545 561942894 /nfs/dbraw/zinc/94/28/94/561942894.db2.gz YJUDLZHUJCFVOG-UHFFFAOYSA-N 1 3 642.631 9.040 1 10 KKCFHO COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccccc4[nH+]c4ccccc43)c2c1 ZINC000029251949 562011248 /nfs/dbraw/zinc/01/12/48/562011248.db2.gz JTSLLHZQZIVHOR-UHFFFAOYSA-N 1 3 563.145 9.616 1 10 KKCFHO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1 ZINC000043532506 562649359 /nfs/dbraw/zinc/64/93/59/562649359.db2.gz YSWGOGSNLRINIE-UHFFFAOYSA-N 1 3 580.176 7.308 1 10 KKCFHO CN(C)c1cccc2cc(S(=O)(=O)NCCCCCCNc3c4ccccc4nc4cc(C(=O)NCC[NH+](C)C)ccc43)ccc21 ZINC000064559063 562708274 /nfs/dbraw/zinc/70/82/74/562708274.db2.gz ZJMSTGLCDHWYLT-UHFFFAOYSA-N 1 3 640.854 5.849 1 10 KKCFHO CC[NH+](CC)Cc1cc(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+][C@H](C)c3ccccc3)cc2)ccc1[O-] ZINC000095590949 562775457 /nfs/dbraw/zinc/77/54/57/562775457.db2.gz YIAHEZIUVPOGQS-ITUZVUEHSA-N 1 3 580.773 6.030 1 10 KKCFHO c1ccc2c(c1)nc1ccccc1c2Nc1ccccc1OCCCCCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095859261 562789620 /nfs/dbraw/zinc/78/96/20/562789620.db2.gz PPJIQEJCPOVHRD-UHFFFAOYSA-N 1 3 696.895 12.765 1 10 KKCFHO CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819949 562896120 /nfs/dbraw/zinc/89/61/20/562896120.db2.gz WTNYZKZWQFYUCX-MOEOKTRKSA-N 1 3 576.829 7.472 1 10 KKCFHO CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819949 562896121 /nfs/dbraw/zinc/89/61/21/562896121.db2.gz WTNYZKZWQFYUCX-MOEOKTRKSA-N 1 3 576.829 7.472 1 10 KKCFHO CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819950 562896134 /nfs/dbraw/zinc/89/61/34/562896134.db2.gz WTNYZKZWQFYUCX-PUAQXRLASA-N 1 3 576.829 7.472 1 10 KKCFHO CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819950 562896135 /nfs/dbraw/zinc/89/61/35/562896135.db2.gz WTNYZKZWQFYUCX-PUAQXRLASA-N 1 3 576.829 7.472 1 10 KKCFHO