smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1 ZINC000005360509 552500087 /nfs/dbraw/zinc/50/00/87/552500087.db2.gz HEQCUEYDTMSOGJ-XIMCHAMWSA-N 1 2 511.970 2.029 50 30 KEEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)cc1 ZINC000005360512 552500107 /nfs/dbraw/zinc/50/01/07/552500107.db2.gz HEQCUEYDTMSOGJ-ROJKJRQJSA-N 1 2 511.970 2.029 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000006173477 552558992 /nfs/dbraw/zinc/55/89/92/552558992.db2.gz KYWVJORWKLJBJL-QHCPKHFHSA-N 1 2 513.616 2.238 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000006173478 552559035 /nfs/dbraw/zinc/55/90/35/552559035.db2.gz KYWVJORWKLJBJL-HSZRJFAPSA-N 1 2 513.616 2.238 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000008837678 553164471 /nfs/dbraw/zinc/16/44/71/553164471.db2.gz SNMZKPJFRJANLG-NRFANRHFSA-N 1 2 519.645 2.299 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000008837679 553164459 /nfs/dbraw/zinc/16/44/59/553164459.db2.gz SNMZKPJFRJANLG-OAQYLSRUSA-N 1 2 519.645 2.299 50 30 KEEALO NC(=S)N=NC1c2cc(OCCN3CCOCC3)ccc2-c2ccc(OCC[NH+]3CCOCC3)cc21 ZINC000013136501 553453079 /nfs/dbraw/zinc/45/30/79/553453079.db2.gz VWTYTVOZWMPXBO-UHFFFAOYSA-N 1 2 511.648 2.086 50 30 KEEALO COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013786093 553490594 /nfs/dbraw/zinc/49/05/94/553490594.db2.gz WLGSTPWOYXIGIL-FQEVSTJZSA-N 1 2 502.575 2.441 50 30 KEEALO COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013786095 553490616 /nfs/dbraw/zinc/49/06/16/553490616.db2.gz WLGSTPWOYXIGIL-HXUWFJFHSA-N 1 2 502.575 2.441 50 30 KEEALO CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)c1 ZINC000016806208 553583188 /nfs/dbraw/zinc/58/31/88/553583188.db2.gz UFKFGPPGSMAUBO-HSZRJFAPSA-N 1 2 513.616 2.238 50 30 KEEALO CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)c1 ZINC000016806210 553583227 /nfs/dbraw/zinc/58/32/27/553583227.db2.gz UFKFGPPGSMAUBO-QHCPKHFHSA-N 1 2 513.616 2.238 50 30 KEEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019994696 553652524 /nfs/dbraw/zinc/65/25/24/553652524.db2.gz PWPFBQWKPVFZBE-JOCHJYFZSA-N 1 2 517.604 2.139 50 30 KEEALO Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019994700 553652885 /nfs/dbraw/zinc/65/28/85/553652885.db2.gz PWPFBQWKPVFZBE-QFIPXVFZSA-N 1 2 517.604 2.139 50 30 KEEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)[N@@H+](C)CC3)OCO2 ZINC000020113423 553695467 /nfs/dbraw/zinc/69/54/67/553695467.db2.gz BPIXAXMKIBJQLE-NRFANRHFSA-N 1 2 517.538 2.469 50 30 biogenic KEEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)[N@H+](C)CC3)OCO2 ZINC000020113423 553695465 /nfs/dbraw/zinc/69/54/65/553695465.db2.gz BPIXAXMKIBJQLE-NRFANRHFSA-N 1 2 517.538 2.469 50 30 biogenic KEEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)[N@@H+](C)CC3)OCO2 ZINC000020113426 553695449 /nfs/dbraw/zinc/69/54/49/553695449.db2.gz BPIXAXMKIBJQLE-OAQYLSRUSA-N 1 2 517.538 2.469 50 30 biogenic KEEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)[N@H+](C)CC3)OCO2 ZINC000020113426 553695447 /nfs/dbraw/zinc/69/54/47/553695447.db2.gz BPIXAXMKIBJQLE-OAQYLSRUSA-N 1 2 517.538 2.469 50 30 biogenic KEEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020309394 553636687 /nfs/dbraw/zinc/63/66/87/553636687.db2.gz KGGTZUAOJYFBHJ-QHCPKHFHSA-N 1 2 510.543 2.488 50 30 KEEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020309396 553636799 /nfs/dbraw/zinc/63/67/99/553636799.db2.gz KGGTZUAOJYFBHJ-HSZRJFAPSA-N 1 2 510.543 2.488 50 30 KEEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000027020864 553824078 /nfs/dbraw/zinc/82/40/78/553824078.db2.gz SHKJKQTZFOWIKN-DEOSSOPVSA-N 1 2 510.543 2.473 50 30 KEEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000027020870 553824000 /nfs/dbraw/zinc/82/40/00/553824000.db2.gz SHKJKQTZFOWIKN-XMMPIXPASA-N 1 2 510.543 2.473 50 30 KEEALO N#Cc1ccccc1N1CC[NH+](Cc2cc(=O)[nH]c(N3CCN(C(=O)c4ccccc4F)CC3)n2)CC1 ZINC000035926549 554099546 /nfs/dbraw/zinc/09/95/46/554099546.db2.gz CRFDXCZPYAJILA-UHFFFAOYSA-N 1 2 501.566 2.065 50 30 KEEALO CCc1ccc(C(=O)N2CCN(c3nc(C[NH+]4CCN(c5ccccc5C#N)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926550 554099746 /nfs/dbraw/zinc/09/97/46/554099746.db2.gz IHFDQLSCJARYBL-UHFFFAOYSA-N 1 2 511.630 2.489 50 30 KEEALO COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCC[NH+]2CCOCC2)ccc1N1CCOCC1 ZINC000038146210 554269541 /nfs/dbraw/zinc/26/95/41/554269541.db2.gz LYXDCHMCQXLWGP-UHFFFAOYSA-N 1 2 535.692 2.363 50 30 aggregator KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)CC1 ZINC000067337067 554530714 /nfs/dbraw/zinc/53/07/14/554530714.db2.gz LEKLTVAVMOIYJC-UHFFFAOYSA-N 1 2 530.695 2.147 50 30 KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337323 554531072 /nfs/dbraw/zinc/53/10/72/554531072.db2.gz PFULLXUIGYTNMM-UHFFFAOYSA-N 1 2 507.060 2.011 50 30 KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337390 554531043 /nfs/dbraw/zinc/53/10/43/554531043.db2.gz YEKSGVQGUSHWTD-UHFFFAOYSA-N 1 2 521.087 2.401 50 30 KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000067337569 554531309 /nfs/dbraw/zinc/53/13/09/554531309.db2.gz NVKIDOFLFQUCTD-UHFFFAOYSA-N 1 2 507.060 2.011 50 30 KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000067337858 554531977 /nfs/dbraw/zinc/53/19/77/554531977.db2.gz LODDSWQOZAECCW-UHFFFAOYSA-N 1 2 521.087 2.401 50 30 KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 ZINC000067338052 554531907 /nfs/dbraw/zinc/53/19/07/554531907.db2.gz FPCVIFJORSFSEJ-UHFFFAOYSA-N 1 2 521.087 2.320 50 30 KEEALO C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O ZINC000070692230 553610273 /nfs/dbraw/zinc/61/02/73/553610273.db2.gz VAQVCNUMZITNLC-LNBBNXLMSA-N 1 2 591.742 2.034 50 30 biogenic KEEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000070692246 553610376 /nfs/dbraw/zinc/61/03/76/553610376.db2.gz BKFYIZLRTHFTNH-DZXPEVJUSA-N 1 2 516.679 2.102 50 30 biogenic KEEALO C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000070698387 553614153 /nfs/dbraw/zinc/61/41/53/553614153.db2.gz HMUZKWHPGFTJTQ-KZRSSFNRSA-N 1 2 555.672 2.195 50 30 biogenic KEEALO C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000070698387 553614152 /nfs/dbraw/zinc/61/41/52/553614152.db2.gz HMUZKWHPGFTJTQ-KZRSSFNRSA-N 1 2 555.672 2.195 50 30 biogenic KEEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O ZINC000070708356 553632590 /nfs/dbraw/zinc/63/25/90/553632590.db2.gz DCUGDHFMGSIDFG-OJTKGDOSSA-N 1 2 591.742 2.298 50 30 biogenic KEEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O ZINC000070708358 553632565 /nfs/dbraw/zinc/63/25/65/553632565.db2.gz DCUGDHFMGSIDFG-NUEKUTNJSA-N 1 2 591.742 2.298 50 30 biogenic KEEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000070708361 553632536 /nfs/dbraw/zinc/63/25/36/553632536.db2.gz DCUGDHFMGSIDFG-PCTNRMHUSA-N 1 2 591.742 2.298 50 30 biogenic KEEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O ZINC000070708364 553632795 /nfs/dbraw/zinc/63/27/95/553632795.db2.gz DCUGDHFMGSIDFG-MESHBRTISA-N 1 2 591.742 2.298 50 30 biogenic KEEALO C=CC[NH+]1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000071328451 553635299 /nfs/dbraw/zinc/63/52/99/553635299.db2.gz PEBDLLKRNAHWJW-UHFFFAOYSA-N 1 2 521.087 2.401 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000097954926 553826729 /nfs/dbraw/zinc/82/67/29/553826729.db2.gz JGITXOJPUALVJL-HSZRJFAPSA-N 1 2 531.606 2.377 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000097954927 553826767 /nfs/dbraw/zinc/82/67/67/553826767.db2.gz JGITXOJPUALVJL-QHCPKHFHSA-N 1 2 531.606 2.377 50 30 KEEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Br)cc2)cc1 ZINC000097966565 553909228 /nfs/dbraw/zinc/90/92/28/553909228.db2.gz FGBUZNNYXYTZEG-XIMCHAMWSA-N 1 2 556.421 2.138 50 30 KEEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)cc1 ZINC000097966566 553909306 /nfs/dbraw/zinc/90/93/06/553909306.db2.gz FGBUZNNYXYTZEG-ROJKJRQJSA-N 1 2 556.421 2.138 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000097967426 553918579 /nfs/dbraw/zinc/91/85/79/553918579.db2.gz UGYMNJWESZWQGL-QHCPKHFHSA-N 1 2 531.606 2.377 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000097967427 553918618 /nfs/dbraw/zinc/91/86/18/553918618.db2.gz UGYMNJWESZWQGL-HSZRJFAPSA-N 1 2 531.606 2.377 50 30 KEEALO COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097968988 553935560 /nfs/dbraw/zinc/93/55/60/553935560.db2.gz AQLHWRUMHDFXDG-DEOSSOPVSA-N 1 2 543.642 2.246 50 30 KEEALO COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097968989 553935491 /nfs/dbraw/zinc/93/54/91/553935491.db2.gz AQLHWRUMHDFXDG-XMMPIXPASA-N 1 2 543.642 2.246 50 30 KEEALO COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000097969107 553936622 /nfs/dbraw/zinc/93/66/22/553936622.db2.gz IICKFVPBFHQRBR-VWLOTQADSA-N 1 2 573.668 2.255 50 30 KEEALO COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000097969108 553936525 /nfs/dbraw/zinc/93/65/25/553936525.db2.gz IICKFVPBFHQRBR-RUZDIDTESA-N 1 2 573.668 2.255 50 30 KEEALO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046793 554143887 /nfs/dbraw/zinc/14/38/87/554143887.db2.gz PNZQDQAZEJHKAX-PMERELPUSA-N 1 2 596.706 2.148 50 30 KEEALO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046794 554143878 /nfs/dbraw/zinc/14/38/78/554143878.db2.gz PNZQDQAZEJHKAX-SSEXGKCCSA-N 1 2 596.706 2.148 50 30 KEEALO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046823 554144017 /nfs/dbraw/zinc/14/40/17/554144017.db2.gz XINIMCLFVDDBCE-LJAQVGFWSA-N 1 2 533.581 2.279 50 30 KEEALO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046824 554144074 /nfs/dbraw/zinc/14/40/74/554144074.db2.gz XINIMCLFVDDBCE-GDLZYMKVSA-N 1 2 533.581 2.279 50 30 KEEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046835 554144151 /nfs/dbraw/zinc/14/41/51/554144151.db2.gz YVTCOIZDQOUTIN-PMERELPUSA-N 1 2 545.592 2.445 50 30 KEEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046836 554144132 /nfs/dbraw/zinc/14/41/32/554144132.db2.gz YVTCOIZDQOUTIN-SSEXGKCCSA-N 1 2 545.592 2.445 50 30 KEEALO COc1cccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000098047028 554146163 /nfs/dbraw/zinc/14/61/63/554146163.db2.gz DPJSCWIXTMRNQT-AREMUKBSSA-N 1 2 585.679 2.017 50 30 KEEALO COc1cccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000098047029 554146203 /nfs/dbraw/zinc/14/62/03/554146203.db2.gz DPJSCWIXTMRNQT-SANMLTNESA-N 1 2 585.679 2.017 50 30 KEEALO COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000098047030 554146079 /nfs/dbraw/zinc/14/60/79/554146079.db2.gz FMPSNSUVJYPPFY-HHHXNRCGSA-N 1 2 615.705 2.025 50 30 KEEALO COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000098047031 554146157 /nfs/dbraw/zinc/14/61/57/554146157.db2.gz FMPSNSUVJYPPFY-MHZLTWQESA-N 1 2 615.705 2.025 50 30 KEEALO CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)c1 ZINC000098047961 554158009 /nfs/dbraw/zinc/15/80/09/554158009.db2.gz YIYZJXRDFXKMFF-HSZRJFAPSA-N 1 2 531.606 2.377 50 30 KEEALO CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)c1 ZINC000098047962 554158050 /nfs/dbraw/zinc/15/80/50/554158050.db2.gz YIYZJXRDFXKMFF-QHCPKHFHSA-N 1 2 531.606 2.377 50 30 KEEALO CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047965 554158076 /nfs/dbraw/zinc/15/80/76/554158076.db2.gz SADZLRPBGRCWTN-HHHXNRCGSA-N 1 2 599.706 2.407 50 30 KEEALO CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047966 554158149 /nfs/dbraw/zinc/15/81/49/554158149.db2.gz SADZLRPBGRCWTN-MHZLTWQESA-N 1 2 599.706 2.407 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050311 554173643 /nfs/dbraw/zinc/17/36/43/554173643.db2.gz YVOXWUMUGDWTOP-RUZDIDTESA-N 1 2 573.643 2.147 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050312 554173634 /nfs/dbraw/zinc/17/36/34/554173634.db2.gz YVOXWUMUGDWTOP-VWLOTQADSA-N 1 2 573.643 2.147 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050313 554173605 /nfs/dbraw/zinc/17/36/05/554173605.db2.gz NHWKTYFPFFQFQA-RUZDIDTESA-N 1 2 573.643 2.147 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050314 554173698 /nfs/dbraw/zinc/17/36/98/554173698.db2.gz NHWKTYFPFFQFQA-VWLOTQADSA-N 1 2 573.643 2.147 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050315 554173673 /nfs/dbraw/zinc/17/36/73/554173673.db2.gz DSMMIKONIHKICZ-RUZDIDTESA-N 1 2 555.653 2.008 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050316 554173622 /nfs/dbraw/zinc/17/36/22/554173622.db2.gz DSMMIKONIHKICZ-VWLOTQADSA-N 1 2 555.653 2.008 50 30 KEEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098050334 554173907 /nfs/dbraw/zinc/17/39/07/554173907.db2.gz WPVLXFQGTJSJCP-HHHXNRCGSA-N 1 2 599.706 2.407 50 30 KEEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098050335 554174022 /nfs/dbraw/zinc/17/40/22/554174022.db2.gz WPVLXFQGTJSJCP-MHZLTWQESA-N 1 2 599.706 2.407 50 30 KEEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)cc1 ZINC000100254171 554263744 /nfs/dbraw/zinc/26/37/44/554263744.db2.gz FGBUZNNYXYTZEG-FMOWSKJYSA-N 1 2 556.421 2.138 50 30 KEEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Br)cc2)cc1 ZINC000100254177 554263765 /nfs/dbraw/zinc/26/37/65/554263765.db2.gz FGBUZNNYXYTZEG-KZSFWESRSA-N 1 2 556.421 2.138 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100837202 554484034 /nfs/dbraw/zinc/48/40/34/554484034.db2.gz YGUMOQFSRDFDAG-HSZRJFAPSA-N 1 2 561.682 2.070 50 30 KEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100837204 554484010 /nfs/dbraw/zinc/48/40/10/554484010.db2.gz YGUMOQFSRDFDAG-QHCPKHFHSA-N 1 2 561.682 2.070 50 30 KEEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000102490423 554939072 /nfs/dbraw/zinc/93/90/72/554939072.db2.gz MPSYLGVZAKYBHO-BUANBSPESA-N 1 2 539.585 2.349 50 30 KEEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000102490434 554939052 /nfs/dbraw/zinc/93/90/52/554939052.db2.gz MPSYLGVZAKYBHO-COUQNMRISA-N 1 2 539.585 2.349 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000102517248 554948510 /nfs/dbraw/zinc/94/85/10/554948510.db2.gz YJZWAODQYUIZFI-AYWGPLOBSA-N 1 2 513.616 2.081 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102517256 554948467 /nfs/dbraw/zinc/94/84/67/554948467.db2.gz YJZWAODQYUIZFI-ZHHPLPSFSA-N 1 2 513.616 2.081 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102552341 554962556 /nfs/dbraw/zinc/96/25/56/554962556.db2.gz HFWICRKQNUQMMJ-AYWGPLOBSA-N 1 2 531.606 2.220 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102552348 554962587 /nfs/dbraw/zinc/96/25/87/554962587.db2.gz HFWICRKQNUQMMJ-ZHHPLPSFSA-N 1 2 531.606 2.220 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000102560640 554968063 /nfs/dbraw/zinc/96/80/63/554968063.db2.gz CIJBKHQPTFSEGT-AYWGPLOBSA-N 1 2 531.606 2.220 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000102560650 554967920 /nfs/dbraw/zinc/96/79/20/554967920.db2.gz CIJBKHQPTFSEGT-ZHHPLPSFSA-N 1 2 531.606 2.220 50 30 KEEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102709474 555016077 /nfs/dbraw/zinc/01/60/77/555016077.db2.gz HCWMIKKUSIOJFV-SBXHHDGASA-N 1 2 522.554 2.388 50 30 KEEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102709478 555016095 /nfs/dbraw/zinc/01/60/95/555016095.db2.gz HCWMIKKUSIOJFV-NXLSWJSLSA-N 1 2 522.554 2.388 50 30 KEEALO COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102856383 555087720 /nfs/dbraw/zinc/08/77/20/555087720.db2.gz XMXUTXNRVNCZSR-NXLSWJSLSA-N 1 2 543.642 2.090 50 30 KEEALO COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102856386 555087690 /nfs/dbraw/zinc/08/76/90/555087690.db2.gz XMXUTXNRVNCZSR-SBXHHDGASA-N 1 2 543.642 2.090 50 30 KEEALO COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102865532 555095192 /nfs/dbraw/zinc/09/51/92/555095192.db2.gz RQSBNYNEDKNSRX-IUKMQXEJSA-N 1 2 573.668 2.098 50 30 KEEALO COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102865534 555095252 /nfs/dbraw/zinc/09/52/52/555095252.db2.gz RQSBNYNEDKNSRX-NPJIAGGLSA-N 1 2 573.668 2.098 50 30 KEEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102925975 555150314 /nfs/dbraw/zinc/15/03/14/555150314.db2.gz XTFYYQYUMMZCFF-HFEWCJDKSA-N 1 2 526.546 2.470 50 30 KEEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102925979 555150403 /nfs/dbraw/zinc/15/04/03/555150403.db2.gz XTFYYQYUMMZCFF-IAMBOQNYSA-N 1 2 526.546 2.470 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000102926160 555150652 /nfs/dbraw/zinc/15/06/52/555150652.db2.gz RPJUMAUCSPIONY-MRJHHRETSA-N 1 2 519.645 2.142 50 30 KEEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000102926162 555150656 /nfs/dbraw/zinc/15/06/56/555150656.db2.gz RPJUMAUCSPIONY-JBCNATCCSA-N 1 2 519.645 2.142 50 30 KEEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102929158 555154774 /nfs/dbraw/zinc/15/47/74/555154774.db2.gz SDVCCNJQDMFPDB-HFEWCJDKSA-N 1 2 526.546 2.470 50 30 KEEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102929160 555154812 /nfs/dbraw/zinc/15/48/12/555154812.db2.gz SDVCCNJQDMFPDB-IAMBOQNYSA-N 1 2 526.546 2.470 50 30 KEEALO N#Cc1ccccc1N1CC[NH+](Cc2cc(=O)[nH]c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)n2)CC1 ZINC000103008119 555205018 /nfs/dbraw/zinc/20/50/18/555205018.db2.gz KTFJNPZQBXJVGU-UHFFFAOYSA-N 1 2 548.047 2.345 50 30 KEEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000104174129 571375949 /nfs/dbraw/zinc/37/59/49/571375949.db2.gz XTTRAPCVQYWWHN-SBXHHDGASA-N 1 2 527.643 2.389 50 30 KEEALO Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000104174135 571376010 /nfs/dbraw/zinc/37/60/10/571376010.db2.gz XTTRAPCVQYWWHN-NXLSWJSLSA-N 1 2 527.643 2.389 50 30 KEEALO C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253498157 572292267 /nfs/dbraw/zinc/29/22/67/572292267.db2.gz BKFYIZLRTHFTNH-FQPSTJGTSA-N 1 2 516.679 2.102 50 30 KEEALO C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253498158 572292240 /nfs/dbraw/zinc/29/22/40/572292240.db2.gz BKFYIZLRTHFTNH-LSSJOVMQSA-N 1 2 516.679 2.102 50 30 KEEALO C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253498159 572292278 /nfs/dbraw/zinc/29/22/78/572292278.db2.gz BKFYIZLRTHFTNH-QHBOZGBESA-N 1 2 516.679 2.102 50 30 KEEALO C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253498160 572292269 /nfs/dbraw/zinc/29/22/69/572292269.db2.gz BKFYIZLRTHFTNH-SSYFTZAJSA-N 1 2 516.679 2.102 50 30 KEEALO 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