smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(-c2ccc(OCC(=O)[O-])cc2)nc2ccc(Br)cc2c1C(=O)[O-] ZINC000002503260 568777350 /nfs/dbraw/zinc/77/73/50/568777350.db2.gz AXXUXBZPFBQSHL-UHFFFAOYSA-N -2 0 416.227 4.134 50 0 HIAARL O=C([O-])c1sc2c(c1-c1ccc(F)cc1)NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000015082339 558719606 /nfs/dbraw/zinc/71/96/06/558719606.db2.gz GJJPOVHUGBJBAI-CQSZACIVSA-N -2 0 411.410 4.425 50 0 HIAARL CCc1cc2c(cc1[O-])oc(CCCC(=O)[O-])c(-c1nc3ccccc3n1C)c2=O ZINC000011867627 569399043 /nfs/dbraw/zinc/39/90/43/569399043.db2.gz KODPITQHKXKVIM-UHFFFAOYSA-N -2 0 406.438 4.022 50 0 HIAARL CC(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cc1 ZINC000032585937 519837875 /nfs/dbraw/zinc/83/78/75/519837875.db2.gz UUAYVIXCFZWILD-UHFFFAOYSA-N -2 0 404.307 4.133 50 0 HIAARL COc1ccc(-n2cc(C(=O)[O-])c3c2[C@@H](c2ccc(C(=O)[O-])cc2)CC(=O)N3)cc1 ZINC000040312753 523326323 /nfs/dbraw/zinc/32/63/23/523326323.db2.gz KOFGYYXDEFCEQF-MRXNPFEDSA-N -2 0 406.394 4.006 50 0 HIAARL O=C([O-])c1csc(Br)c1-c1c(Br)scc1C(=O)[O-] ZINC000039929723 558822750 /nfs/dbraw/zinc/82/27/50/558822750.db2.gz RXSWBKUWNRCEGS-UHFFFAOYSA-N -2 0 412.080 4.398 50 0 HIAARL O=C([O-])C[C@H](c1ccncc1)c1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263586212 568878856 /nfs/dbraw/zinc/87/88/56/568878856.db2.gz RHIGLLQMIMECCQ-MRXNPFEDSA-N -2 0 405.381 4.306 50 0 HIAARL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)c1 ZINC000003356136 568886675 /nfs/dbraw/zinc/88/66/75/568886675.db2.gz PYQCVPCMOPXJBB-UHFFFAOYSA-N -2 0 417.870 4.418 50 0 HIAARL CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCC2)cc1 ZINC000064843786 569107726 /nfs/dbraw/zinc/10/77/26/569107726.db2.gz FMQUMAYAGUXURI-UHFFFAOYSA-N -2 0 417.531 4.084 50 0 HIAARL O=C([O-])c1ccccc1NCP(CNc1ccccc1C(=O)[O-])c1ccccc1 ZINC000002311390 557692100 /nfs/dbraw/zinc/69/21/00/557692100.db2.gz VKHXUTMZNLQLBT-UHFFFAOYSA-N -2 0 408.394 4.329 50 0 HIAARL O=C([O-])c1cc(-n2c(=S)[n-]nc2-c2cncc(Br)c2)ccc1Cl ZINC000012321358 568470938 /nfs/dbraw/zinc/47/09/38/568470938.db2.gz RENQNWMGSMQKMZ-UHFFFAOYSA-N -2 0 411.668 4.106 50 0 HIAARL Nc1ccccc1/C=C(/C(=O)[O-])c1cccc(/C(=C/c2ccccc2N)C(=O)[O-])c1 ZINC000071785254 569013083 /nfs/dbraw/zinc/01/30/83/569013083.db2.gz XCEOTJVUVCCYHV-LRVMPXQBSA-N -2 0 400.434 4.101 50 0 HIAARL Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(CC(C)C)CC(C)C)c1 ZINC000064843977 569107874 /nfs/dbraw/zinc/10/78/74/569107874.db2.gz BKVYKEOVHLWCBZ-UHFFFAOYSA-N -2 0 419.547 4.007 50 0 HIAARL CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000079061821 569426419 /nfs/dbraw/zinc/42/64/19/569426419.db2.gz PJRPKQZMGXXSFT-UHFFFAOYSA-N -2 0 410.300 4.341 50 0 HIAARL O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000002582901 557358341 /nfs/dbraw/zinc/35/83/41/557358341.db2.gz XCXYWQCQTBCRHC-UHFFFAOYSA-N -2 0 403.390 4.444 50 0 HIAARL O=C([O-])c1sc2c(c1-c1ccc(F)cc1)NC(=O)C[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000015082337 558719546 /nfs/dbraw/zinc/71/95/46/558719546.db2.gz GJJPOVHUGBJBAI-AWEZNQCLSA-N -2 0 411.410 4.425 50 0 HIAARL CCCN(CCC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000033253932 558922176 /nfs/dbraw/zinc/92/21/76/558922176.db2.gz BPWRFSVSIQIOLS-UHFFFAOYSA-N -2 0 412.458 4.090 50 0 HIAARL Cc1nn(-c2ccccc2)c(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C ZINC000055577181 568779831 /nfs/dbraw/zinc/77/98/31/568779831.db2.gz ZJCXCCDNQLIQNG-UHFFFAOYSA-N -2 0 413.499 4.112 50 0 HIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)cnc1N1CCCCCCC1 ZINC000035397610 569034996 /nfs/dbraw/zinc/03/49/96/569034996.db2.gz MIUSKSZIFBVSQE-UHFFFAOYSA-N -2 0 423.922 4.005 50 0 HIAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000064843953 569107818 /nfs/dbraw/zinc/10/78/18/569107818.db2.gz VHSHBMCMEVOKBI-UHFFFAOYSA-N -2 0 419.547 4.330 50 0 HIAARL Cc1cc([O-])c(C2=NCCS[C@H](c3cc(Cl)cc(Cl)c3[O-])C2)c(=O)o1 ZINC000005441411 558466627 /nfs/dbraw/zinc/46/66/27/558466627.db2.gz VDWMOPQIXKHBRF-AWEZNQCLSA-N -2 0 400.283 4.334 50 0 HIAARL CCCN(CCC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000064843755 569107709 /nfs/dbraw/zinc/10/77/09/569107709.db2.gz IOSQPUBNACVAKL-UHFFFAOYSA-N -2 0 419.547 4.330 50 0 HIAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Sc1ccccc1 ZINC000010516199 571304121 /nfs/dbraw/zinc/30/41/21/571304121.db2.gz KPSRVGXWOXYVJT-UHFFFAOYSA-N -2 0 415.492 4.345 50 0 HIAARL O=C([O-])c1scc(Br)c1-c1c(Br)csc1C(=O)[O-] ZINC000000984438 557131465 /nfs/dbraw/zinc/13/14/65/557131465.db2.gz MYTKRNOTGLCWJS-UHFFFAOYSA-N -2 0 412.080 4.398 50 0 HIAARL O=c1oc2ccccc2c([O-])c1C(c1ccco1)c1c(=O)oc2ccccc2c1[O-] ZINC000101040273 560766914 /nfs/dbraw/zinc/76/69/14/560766914.db2.gz DPCBACPQYAAEEZ-UHFFFAOYSA-N -2 0 402.358 4.084 50 0 HIAARL CC(C)(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cc1 ZINC000032585710 519037322 /nfs/dbraw/zinc/03/73/22/519037322.db2.gz NRLNQBWTQAXXSF-UHFFFAOYSA-N -2 0 418.334 4.307 50 0 HIAARL O=C([O-])c1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc(C(=O)[O-])c1 ZINC000003004927 557440472 /nfs/dbraw/zinc/44/04/72/557440472.db2.gz WDQGXDNXSXOZIH-UHFFFAOYSA-N -2 0 412.225 4.188 50 0 HIAARL O=C([O-])[C@H](Sc1nnc(S[C@@H](C(=O)[O-])c2ccccc2)s1)c1ccccc1 ZINC000012139040 558334566 /nfs/dbraw/zinc/33/45/66/558334566.db2.gz PNNFTBXFFZGNKP-ZIAGYGMSSA-N -2 0 418.521 4.374 50 0 HIAARL O=C([O-])c1cc(Br)ccc1Oc1ccc(Br)cc1C(=O)[O-] ZINC000074934320 526343596 /nfs/dbraw/zinc/34/35/96/526343596.db2.gz MVAAOKRMPXRIJL-UHFFFAOYSA-N -2 0 416.021 4.400 50 0 HIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)ccc1N1CCCCCCC1 ZINC000032962192 526353198 /nfs/dbraw/zinc/35/31/98/526353198.db2.gz UJHPUTUSJHAXAO-UHFFFAOYSA-N -2 0 424.469 4.234 50 0 HIAARL O=C([O-])c1cc(NC(=O)CSCc2c(Cl)cccc2Cl)cc(C(=O)[O-])c1 ZINC000008417639 557787529 /nfs/dbraw/zinc/78/75/29/557787529.db2.gz JXRCLJNXFRQBSW-UHFFFAOYSA-N -2 0 414.266 4.262 50 0 HIAARL O=C([O-])c1cccc2cccc([N-]S(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4)c21 ZINC000011851814 559262078 /nfs/dbraw/zinc/26/20/78/559262078.db2.gz RFTXRECQUALKCO-UHFFFAOYSA-N -2 0 418.430 4.058 50 0 HIAARL Nc1ccccc1/C=C(/C(=O)[O-])c1cccc(/C(=C\c2ccccc2N)C(=O)[O-])c1 ZINC000043761405 527523653 /nfs/dbraw/zinc/52/36/53/527523653.db2.gz XCEOTJVUVCCYHV-IWGRKNQJSA-N -2 0 400.434 4.101 50 0 HIAARL O=C([O-])[C@H](Sc1nnc(S[C@H](C(=O)[O-])c2ccccc2)s1)c1ccccc1 ZINC000012139042 558334593 /nfs/dbraw/zinc/33/45/93/558334593.db2.gz PNNFTBXFFZGNKP-OKILXGFUSA-N -2 0 418.521 4.374 50 0 HIAARL COc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1 ZINC000006405203 557701570 /nfs/dbraw/zinc/70/15/70/557701570.db2.gz HZEHYLBWPXLYGM-UHFFFAOYSA-N -2 0 407.378 4.136 50 0 HIAARL COc1ccc(CC(=O)Nc2ccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1 ZINC000002333404 557338003 /nfs/dbraw/zinc/33/80/03/557338003.db2.gz UEHXRZLLMKYURZ-UHFFFAOYSA-N -2 0 421.405 4.065 50 0 HIAARL O=C([O-])c1cc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc(C(=O)[O-])c1 ZINC000010059980 557854681 /nfs/dbraw/zinc/85/46/81/557854681.db2.gz XCAZJRCOBHEYSA-UHFFFAOYSA-N -2 0 422.871 4.077 50 0 HIAARL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccccc2SCC(F)(F)F)cc1 ZINC000022475031 558491778 /nfs/dbraw/zinc/49/17/78/558491778.db2.gz NQLXGNPACVKGCN-UHFFFAOYSA-N -2 0 419.446 4.159 50 0 HIAARL CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccs1 ZINC000032971085 521373928 /nfs/dbraw/zinc/37/39/28/521373928.db2.gz PDJGDZBDOVPFRN-UHFFFAOYSA-N -2 0 416.524 4.274 50 0 HIAARL Cc1cc([O-])c(C2=NCCS[C@@H](c3cc(Cl)cc(Cl)c3[O-])C2)c(=O)o1 ZINC000005441526 558466710 /nfs/dbraw/zinc/46/67/10/558466710.db2.gz VDWMOPQIXKHBRF-CQSZACIVSA-N -2 0 400.283 4.334 50 0 HIAARL Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2C)c1 ZINC000000754690 845001190 /nfs/dbraw/zinc/00/11/90/845001190.db2.gz ZUIBSQDHEMMCJU-UHFFFAOYSA-N -2 0 424.478 4.055 50 0 HIAARL O=C([O-])c1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)[O-] ZINC000002582903 557358296 /nfs/dbraw/zinc/35/82/96/557358296.db2.gz SHDPRGMRALLFSS-UHFFFAOYSA-N -2 0 403.390 4.444 50 0 HIAARL O=C([O-])c1ccc(NC(Nc2ccc(C(=O)[O-])cc2)C(Cl)(Cl)Cl)cc1 ZINC000071766949 558840755 /nfs/dbraw/zinc/84/07/55/558840755.db2.gz ATVAJOOJXNLITB-UHFFFAOYSA-N -2 0 403.649 4.303 50 0 HIAARL O=C([O-])c1cccc(N[C@H](c2cc([N+](=O)[O-])ccc2[O-])n2cnc3ccccc32)c1 ZINC000096602727 568699184 /nfs/dbraw/zinc/69/91/84/568699184.db2.gz WMJXVIAYXAWXRO-FQEVSTJZSA-N -2 0 404.382 4.007 50 0 HIAARL O=C([O-])c1ccccc1NN=Cc1cc(Br)c([O-])c(Br)c1 ZINC000252477326 569059510 /nfs/dbraw/zinc/05/95/10/569059510.db2.gz MAOFFAFMRHUKOP-UHFFFAOYSA-N -2 0 414.053 4.061 50 0 HIAARL O=C([O-])c1cccc(NC(Nc2cccc(C(=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000001603102 559056320 /nfs/dbraw/zinc/05/63/20/559056320.db2.gz IGZXUBTWKLORRQ-UHFFFAOYSA-N -2 0 403.649 4.303 50 0 HIAARL O=C([O-])c1ccc(N=C2C[C@@H](c3ccccc3)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000000974263 568759376 /nfs/dbraw/zinc/75/93/76/568759376.db2.gz ILPBPCQXVRDLNO-NRFANRHFSA-N -2 0 414.417 4.167 50 0 HIAARL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cc2ccccc2)c1 ZINC000003361147 568857286 /nfs/dbraw/zinc/85/72/86/568857286.db2.gz YMKNVBCIZLFSTD-UHFFFAOYSA-N -2 0 401.871 4.430 50 0 HIAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc3ccccc32)c(Br)s1 ZINC000032585621 526355577 /nfs/dbraw/zinc/35/55/77/526355577.db2.gz IVDOWWIXDJCVGA-UHFFFAOYSA-N -2 0 412.286 4.163 50 0 HIAARL CCCCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000033254012 558922438 /nfs/dbraw/zinc/92/24/38/558922438.db2.gz WDZWPTOQUQZISV-UHFFFAOYSA-N -2 0 412.458 4.090 50 0 HIAARL COc1ccc(-c2c3c(sc2C(=O)[O-])[C@@H](c2ccc(C(=O)[O-])cc2)CC(=O)N3)cc1 ZINC000061718851 559293254 /nfs/dbraw/zinc/29/32/54/559293254.db2.gz KTTMIIPCFBPPTJ-OAHLLOKOSA-N -2 0 423.446 4.294 50 0 HIAARL O=C([O-])c1ccc(N=C2C[C@H](c3ccccc3)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000000974262 568759351 /nfs/dbraw/zinc/75/93/51/568759351.db2.gz ILPBPCQXVRDLNO-OAQYLSRUSA-N -2 0 414.417 4.167 50 0 HIAARL O=C([O-])C[C@@H](c1ccncc1)c1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263586211 568878791 /nfs/dbraw/zinc/87/87/91/568878791.db2.gz RHIGLLQMIMECCQ-INIZCTEOSA-N -2 0 405.381 4.306 50 0 HIAARL O=c1oc2ccccc2c([O-])c1C(c1ccccc1)c1c(=O)oc2ccccc2c1[O-] ZINC000004746497 557592045 /nfs/dbraw/zinc/59/20/45/557592045.db2.gz GGWIGGMSOWGWLR-UHFFFAOYSA-N -2 0 412.397 4.491 50 0 HIAARL O=C([O-])[C@@H](Sc1nnc(S[C@H](C(=O)[O-])c2ccccc2)s1)c1ccccc1 ZINC000012139041 558334562 /nfs/dbraw/zinc/33/45/62/558334562.db2.gz PNNFTBXFFZGNKP-KBPBESRZSA-N -2 0 418.521 4.374 50 0 HIAARL Cc1cc(S(=O)(=O)[N-]c2ccccc2SCC(F)(F)F)sc1C(=O)[O-] ZINC000045774864 525423859 /nfs/dbraw/zinc/42/38/59/525423859.db2.gz DYRFNIYGDWEXLB-UHFFFAOYSA-N -2 0 411.448 4.210 50 0 HIAARL O=C([O-])c1cc2ccccc2cc1[N-]S(=O)(=O)c1ccccc1Br ZINC000013263030 560804468 /nfs/dbraw/zinc/80/44/68/560804468.db2.gz YHWSGHFBURLGJV-UHFFFAOYSA-N -2 0 406.257 4.101 50 0 HIAARL Cc1c(-c2cc(C(=O)[O-])c3ccccc3n2)c(C(=O)[O-])nn1-c1cccc(Cl)c1 ZINC000096306024 568723424 /nfs/dbraw/zinc/72/34/24/568723424.db2.gz BLFCBULRSNITIZ-UHFFFAOYSA-N -2 0 407.813 4.446 50 0 HIAARL Nc1ccccc1/C=C(\C(=O)[O-])c1cccc(/C(=C/c2ccccc2N)C(=O)[O-])c1 ZINC000071785255 569013080 /nfs/dbraw/zinc/01/30/80/569013080.db2.gz XCEOTJVUVCCYHV-AXPXABNXSA-N -2 0 400.434 4.101 50 0 HIAARL COc1ccc(-n2cc(C(=O)[O-])c3c2[C@H](c2ccc(C(=O)[O-])cc2)CC(=O)N3)cc1 ZINC000040312750 523327094 /nfs/dbraw/zinc/32/70/94/523327094.db2.gz KOFGYYXDEFCEQF-INIZCTEOSA-N -2 0 406.394 4.006 50 0 HIAARL Cc1cccc(OCC(=O)Nc2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)c1 ZINC000009057230 557820863 /nfs/dbraw/zinc/82/08/63/557820863.db2.gz QKXPSBYEZBBQJO-UHFFFAOYSA-N -2 0 421.405 4.201 50 0 HIAARL Cc1ccccc1OCC(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000010060511 557854762 /nfs/dbraw/zinc/85/47/62/557854762.db2.gz FXNGQOMTNAWJKK-UHFFFAOYSA-N -2 0 421.405 4.201 50 0 HIAARL O=C([O-])C[C@H](c1cccnc1)c1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263585434 568878571 /nfs/dbraw/zinc/87/85/71/568878571.db2.gz ILQWTVJRMXOJPM-MRXNPFEDSA-N -2 0 405.381 4.306 50 0 HIAARL CCCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000064843610 569107721 /nfs/dbraw/zinc/10/77/21/569107721.db2.gz CBQXSJNCYGAJCL-UHFFFAOYSA-N -2 0 419.547 4.015 50 0 HIAARL O=C([O-])C[C@@H](c1cccnc1)c1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263585433 568878549 /nfs/dbraw/zinc/87/85/49/568878549.db2.gz ILQWTVJRMXOJPM-INIZCTEOSA-N -2 0 405.381 4.306 50 0 HIAARL CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962133 519713617 /nfs/dbraw/zinc/71/36/17/519713617.db2.gz LGRCKLCMAYSTSH-UHFFFAOYSA-N -2 0 410.561 4.366 50 0 HIAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1O ZINC000013145968 558522927 /nfs/dbraw/zinc/52/29/27/558522927.db2.gz CYHIODSQJIJZQD-UHFFFAOYSA-N -2 0 419.842 4.337 50 0 HIAARL Cc1ccc(-c2ccncc2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1F ZINC000170652494 569295476 /nfs/dbraw/zinc/29/54/76/569295476.db2.gz JYHOCWHSOHOJRZ-UHFFFAOYSA-N -2 0 400.431 4.004 50 0 HIAARL Cc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)o1 ZINC000008923326 571159132 /nfs/dbraw/zinc/15/91/32/571159132.db2.gz VMPALWQBGYBTDM-UHFFFAOYSA-N -2 0 416.385 4.392 50 0 HIAARL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000032962050 520436252 /nfs/dbraw/zinc/43/62/52/520436252.db2.gz WAVHMUIGGASERZ-UHFFFAOYSA-N -2 0 402.925 4.137 50 0 HIAARL O=C([O-])c1ccc(N2CCCCCC2)c([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000032971122 526373006 /nfs/dbraw/zinc/37/30/06/526373006.db2.gz TWMDGMPKBCYOMT-UHFFFAOYSA-N -2 0 408.907 4.219 50 0 HIAARL O=C([O-])c1ccccc1NC(Nc1ccccc1C(=O)[O-])C(Cl)(Cl)Cl ZINC000071766952 558840749 /nfs/dbraw/zinc/84/07/49/558840749.db2.gz NDFVAUGNVUZCDM-UHFFFAOYSA-N -2 0 403.649 4.303 50 0 HIAARL O=C([O-])c1cccc(Br)c1-c1c(Br)cccc1C(=O)[O-] ZINC000095611600 559087489 /nfs/dbraw/zinc/08/74/89/559087489.db2.gz HSCXBNSKISLKRJ-UHFFFAOYSA-N -2 0 400.022 4.275 50 0 HIAARL CC(C)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)c1 ZINC000032588522 519842371 /nfs/dbraw/zinc/84/23/71/519842371.db2.gz XGVFHGJJACBHSH-UHFFFAOYSA-N -2 0 404.307 4.133 50 0 HIAARL O=C([O-])CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002244142 557330678 /nfs/dbraw/zinc/33/06/78/557330678.db2.gz IMAOCPQKEUWDNC-FQEVSTJZSA-N -2 0 411.454 4.013 50 0 HIAARL O=C([O-])CCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002244143 557330750 /nfs/dbraw/zinc/33/07/50/557330750.db2.gz IMAOCPQKEUWDNC-HXUWFJFHSA-N -2 0 411.454 4.013 50 0 HIAARL O=C([O-])c1sc2c(c1-c1cccc(F)c1)NC(=O)C[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000061717579 559292503 /nfs/dbraw/zinc/29/25/03/559292503.db2.gz UZYAFRWTXIJYTP-AWEZNQCLSA-N -2 0 411.410 4.425 50 0 HIAARL CCCCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1Cl ZINC000033254010 558922350 /nfs/dbraw/zinc/92/23/50/558922350.db2.gz BGGALSOAAXKWTI-UHFFFAOYSA-N -2 0 410.923 4.465 50 0 HIAARL O=C([O-])c1ccc(NN=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000252475146 569288119 /nfs/dbraw/zinc/28/81/19/569288119.db2.gz UPXIZEXESVPPEC-UHFFFAOYSA-N -2 0 414.053 4.061 50 0 HIAARL COc1ccccc1C(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000004649247 557575384 /nfs/dbraw/zinc/57/53/84/557575384.db2.gz ASRRSZIEHPUKMU-UHFFFAOYSA-N -2 0 407.378 4.136 50 0 HIAARL O=C([O-])c1cccc(N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])n2cnc3ccccc32)c1 ZINC000096602728 568699158 /nfs/dbraw/zinc/69/91/58/568699158.db2.gz WMJXVIAYXAWXRO-HXUWFJFHSA-N -2 0 404.382 4.007 50 0 HIAARL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962029 521376237 /nfs/dbraw/zinc/37/62/37/521376237.db2.gz GWHDIZQYLFADFM-UHFFFAOYSA-N -2 0 416.524 4.274 50 0 HIAARL CCCCN(CC)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000033253570 558921767 /nfs/dbraw/zinc/92/17/67/558921767.db2.gz INMSQYQOYQSVKZ-UHFFFAOYSA-N -2 0 412.458 4.090 50 0 HIAARL COc1ccc(-c2c3c(sc2C(=O)[O-])[C@H](c2ccc(C(=O)[O-])cc2)CC(=O)N3)cc1 ZINC000061718850 559293178 /nfs/dbraw/zinc/29/31/78/559293178.db2.gz KTTMIIPCFBPPTJ-HNNXBMFYSA-N -2 0 423.446 4.294 50 0 HIAARL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1 ZINC000032962067 521044688 /nfs/dbraw/zinc/04/46/88/521044688.db2.gz HNIAVILGSMOPPW-UHFFFAOYSA-N -2 0 414.936 4.137 50 0 HIAARL COc1ccccc1S(=O)(=O)[N-]c1cc(F)c(OC2CCCCC2)cc1C(=O)[O-] ZINC000072301051 558750901 /nfs/dbraw/zinc/75/09/01/558750901.db2.gz NQSLPNNJAWWNEI-UHFFFAOYSA-N -2 0 423.462 4.045 50 0 HIAARL O=C([O-])c1sc2c(c1-c1cccc(F)c1)NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000061717580 559292507 /nfs/dbraw/zinc/29/25/07/559292507.db2.gz UZYAFRWTXIJYTP-CQSZACIVSA-N -2 0 411.410 4.425 50 0 HIAARL CCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000001216811 568835350 /nfs/dbraw/zinc/83/53/50/568835350.db2.gz BOORNHVHNLYANI-UHFFFAOYSA-N -2 0 412.442 4.227 50 0 biogenic HIAARL Cc1cc([O-])c(C(c2ccc(Cl)c(Cl)c2)c2c([O-])cc(C)oc2=O)c(=O)o1 ZINC000004313205 568961335 /nfs/dbraw/zinc/96/13/35/568961335.db2.gz AWRKRHCPQOUFMV-UHFFFAOYSA-N -2 0 409.221 4.108 50 0 HIAARL