smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccccc2)n1 ZINC000328969958 569422870 /nfs/dbraw/zinc/42/28/70/569422870.db2.gz DHIGNMIOOPTKCK-UHFFFAOYSA-N 1 0 412.881 3.266 40 5 HGBBRO CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154352 568590370 /nfs/dbraw/zinc/59/03/70/568590370.db2.gz GYTUSYPJDFYEJK-UHFFFAOYSA-N 1 0 418.881 3.454 40 5 HGBBRO CC(C)(C)NC(=O)COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006858813 569154504 /nfs/dbraw/zinc/15/45/04/569154504.db2.gz FYVAIWZYTBFIHD-UHFFFAOYSA-N 1 0 400.479 3.090 40 5 HGBBRO CC(C)(C)C(=O)OC[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1 ZINC000005006055 568430968 /nfs/dbraw/zinc/43/09/68/568430968.db2.gz GALXEIUOWABKPF-QHCPKHFHSA-N 1 0 406.543 3.231 40 5 HGBBRO CC[C@@H]1[C@@H](O)[N+]2(Cc3ccccc3)[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@H]3[C@@H]5O ZINC000100744751 569359746 /nfs/dbraw/zinc/35/97/46/569359746.db2.gz KIPHTHYSVQAMJV-SKIUHBFYSA-N 1 0 417.573 3.270 40 5 HGBBRO COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H]([N+](C)(C)C)CC2 ZINC000001598897 557275230 /nfs/dbraw/zinc/27/52/30/557275230.db2.gz TVELBPKUCOPSHY-KRWDZBQOSA-N 1 0 400.495 3.442 40 5 HGBBRO COc1ccc(C(O)(C(=O)OCC[N+]2(C)CCCCC2)c2ccc(OC)cc2)cc1 ZINC000004683786 557581035 /nfs/dbraw/zinc/58/10/35/557581035.db2.gz TUUPYTCUMBDGRD-UHFFFAOYSA-N 1 0 414.522 3.113 40 5 HGBBRO COc1ccccc1[C@H]1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000004082876 560598458 /nfs/dbraw/zinc/59/84/58/560598458.db2.gz HWQOIKLWBXMRDS-JKBLPZPRSA-N 1 0 402.511 3.252 40 5 HGBBRO Cc1cc(OCC(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc(C)c1Cl ZINC000020154340 568590708 /nfs/dbraw/zinc/59/07/08/568590708.db2.gz DCKJYXNJQXWBRK-UHFFFAOYSA-N 1 0 418.881 3.292 40 5 HGBBRO Cc1ccc(S(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-] ZINC000216941415 568845068 /nfs/dbraw/zinc/84/50/68/568845068.db2.gz LOJQXFDGTGJMOW-UHFFFAOYSA-N 1 0 405.476 3.177 40 5 HGBBRO O=[N+]([O-])c1ccc(NCC[NH2+]CCOc2nonc2-c2ccccc2)c(Cl)c1 ZINC000059384048 568952394 /nfs/dbraw/zinc/95/23/94/568952394.db2.gz KTBLBTVNKDKVMZ-UHFFFAOYSA-N 1 0 403.826 3.379 40 5 HGBBRO Cc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1[N+](=O)[O-] ZINC000224664221 569280657 /nfs/dbraw/zinc/28/06/57/569280657.db2.gz MDRQSXICTPVDAH-UHFFFAOYSA-N 1 0 403.504 3.368 40 5 HGBBRO C[NH+](C)CCCn1ccc2nc3ccn(-c4ccc(Cl)cc4)c(=O)c3cc2c1=O ZINC000038829029 558816080 /nfs/dbraw/zinc/81/60/80/558816080.db2.gz MTFVSUOZOVRJBG-UHFFFAOYSA-N 1 0 408.889 3.306 40 5 HGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000020154225 568590443 /nfs/dbraw/zinc/59/04/43/568590443.db2.gz PDNUGECHFPKUEX-UHFFFAOYSA-N 1 0 405.252 3.019 40 5 HGBBRO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000017088270 569273837 /nfs/dbraw/zinc/27/38/37/569273837.db2.gz ZYTMYIBQHCCHJJ-UHFFFAOYSA-N 1 0 409.490 3.199 40 5 HGBBRO O=C(O[C@@H]1C[N+]2(Br)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 ZINC000005063826 557633218 /nfs/dbraw/zinc/63/32/18/557633218.db2.gz LBQSJEBSLPOUEZ-VCDSYBKSSA-N 1 0 417.323 3.385 40 5 in-vitro HGBBRO C[NH+](C)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000225563449 568773813 /nfs/dbraw/zinc/77/38/13/568773813.db2.gz INNCNYMWQVKJOQ-UHFFFAOYSA-N 1 0 413.474 3.222 40 5 HGBBRO C[NH+]1CCN(c2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216929196 568841363 /nfs/dbraw/zinc/84/13/63/568841363.db2.gz HRKVGYCTALEPOB-UHFFFAOYSA-N 1 0 400.504 3.219 40 5 HGBBRO CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CC[NH+](C[C@@H]2CC=CCC2)CC1 ZINC000003784384 568926267 /nfs/dbraw/zinc/92/62/67/568926267.db2.gz ZDLBNXXKDMLZMF-OAHLLOKOSA-N 1 0 402.495 3.126 40 5 world HGBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000015357104 568877476 /nfs/dbraw/zinc/87/74/76/568877476.db2.gz CWOJRXQBMQFOBE-UHFFFAOYSA-N 1 0 403.504 3.368 40 5 HGBBRO CC[C@H]1[C@@H](O)[N+]2(Cc3ccccc3)[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@@H]1[C@H]3[C@@H]5O ZINC000102918330 559153593 /nfs/dbraw/zinc/15/35/93/559153593.db2.gz KIPHTHYSVQAMJV-RBGHOZGUSA-N 1 0 417.573 3.270 40 5 HGBBRO O=C(O[C@H]1C[N+]2(Br)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 ZINC000001688449 557280713 /nfs/dbraw/zinc/28/07/13/557280713.db2.gz LBQSJEBSLPOUEZ-DWVUQKNYSA-N 1 0 417.323 3.385 40 5 in-vitro HGBBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C(F)(F)F)n1 ZINC000328969988 569422924 /nfs/dbraw/zinc/42/29/24/569422924.db2.gz DIBQSHSQGFXQMN-UHFFFAOYSA-N 1 0 418.807 3.008 40 5 HGBBRO Cc1c(Nc2cc(-c3ccccc3)nc(NCCC[NH+](C)C)n2)cccc1[N+](=O)[O-] ZINC000328994376 569423327 /nfs/dbraw/zinc/42/33/27/569423327.db2.gz JCUQVEZGKDMLLG-UHFFFAOYSA-N 1 0 406.490 3.311 40 5 HGBBRO C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(-c2ccccc2)n1 ZINC000329039135 569424020 /nfs/dbraw/zinc/42/40/20/569424020.db2.gz RVYONKSEGFCTDI-UHFFFAOYSA-N 1 0 410.453 3.142 40 5 HGBBRO COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@H]([N+](C)(C)C)CC2 ZINC000005734927 557671823 /nfs/dbraw/zinc/67/18/23/557671823.db2.gz TVELBPKUCOPSHY-QGZVFWFLSA-N 1 0 400.495 3.442 40 5 HGBBRO O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154397 568590685 /nfs/dbraw/zinc/59/06/85/568590685.db2.gz FISSZGRDXNOYPT-UHFFFAOYSA-N 1 0 406.895 3.389 40 5 HGBBRO Cn1cc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc21 ZINC000015674877 291242378 /nfs/dbraw/zinc/24/23/78/291242378.db2.gz FTNPTCBBWHVABB-XLIONFOSSA-N 1 0 419.441 3.444 40 5 biogenic,in-vitro HGBBRO CC[N@H+](CCO)C[C@@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 ZINC000005840877 557677148 /nfs/dbraw/zinc/67/71/48/557677148.db2.gz RCBZMNRNGFRNBY-CYBMUJFWSA-N 1 0 401.488 3.438 40 5 HGBBRO COc1cc(OCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1[N+](=O)[O-] ZINC000219830374 558302058 /nfs/dbraw/zinc/30/20/58/558302058.db2.gz GTOFMZYUDPIEDI-UHFFFAOYSA-N 1 0 415.446 3.094 40 5 HGBBRO COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N+](C)(C)C)CC2 ZINC000001576495 568694471 /nfs/dbraw/zinc/69/44/71/568694471.db2.gz OLIFELOHIWMTQA-KRWDZBQOSA-N 1 0 400.495 3.442 40 5 HGBBRO CC[N@H+](CCO)CCNc1ccc(CO)c2sc3cc(Cl)ccc3c(=O)c12 ZINC000005010732 569255683 /nfs/dbraw/zinc/25/56/83/569255683.db2.gz CTALNPUOYPMUNW-UHFFFAOYSA-N 1 0 406.935 3.287 40 5 HGBBRO CC[N@H+](CCNc1ccc(CO)c2sc3ccccc3c(=O)c12)CC(C)(C)O ZINC000005010737 557625421 /nfs/dbraw/zinc/62/54/21/557625421.db2.gz QHXAKFDWYXSMJM-UHFFFAOYSA-N 1 0 400.544 3.412 40 5 HGBBRO C[NH+](C)CCCn1ccc2nc3ccn(-c4ccccc4Cl)c(=O)c3cc2c1=O ZINC000038829025 558816076 /nfs/dbraw/zinc/81/60/76/558816076.db2.gz DYWKIWOFMLBEKD-UHFFFAOYSA-N 1 0 408.889 3.306 40 5 HGBBRO CN(C)C(=O)Oc1cccnc1C[N+](C)(C)COC(=O)C1C2CC3CC(C2)CC1C3 ZINC000045221510 524007956 /nfs/dbraw/zinc/00/79/56/524007956.db2.gz QSYYPMXNJLYQOL-UHFFFAOYSA-N 1 0 416.542 3.291 40 5 HGBBRO CC(C)(C)C(=O)OC[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000005006052 568430962 /nfs/dbraw/zinc/43/09/62/568430962.db2.gz GALXEIUOWABKPF-HSZRJFAPSA-N 1 0 406.543 3.231 40 5 HGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000020154226 568590484 /nfs/dbraw/zinc/59/04/84/568590484.db2.gz YDVNXMQLHRGMQD-UHFFFAOYSA-N 1 0 405.252 3.019 40 5 HGBBRO O=[N+]([O-])c1cccc(-c2nc3ccc(Br)cn3c2CN2CC[NH2+]CC2)c1 ZINC000002599718 568785230 /nfs/dbraw/zinc/78/52/30/568785230.db2.gz CZWIVFPCFXWDLZ-UHFFFAOYSA-N 1 0 416.279 3.077 40 5 HGBBRO O=C(CN1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1ccccc1[N+](=O)[O-] ZINC000004908271 559199399 /nfs/dbraw/zinc/19/93/99/559199399.db2.gz WTMGHGRFNIIQDM-AYHJJNSGSA-N 1 0 423.473 3.350 40 5 HGBBRO Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1 ZINC000004909078 559199409 /nfs/dbraw/zinc/19/94/09/559199409.db2.gz OFFUVKJWPHPDFD-UHFFFAOYSA-N 1 0 410.474 3.045 40 5 HGBBRO O=C(CN1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1cccc([N+](=O)[O-])c1 ZINC000004908293 559199417 /nfs/dbraw/zinc/19/94/17/559199417.db2.gz JELMMOLHVJAROT-YQQQUEKLSA-N 1 0 423.473 3.350 40 5 HGBBRO C[NH+](C)CCCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)n1 ZINC000328999286 568972047 /nfs/dbraw/zinc/97/20/47/568972047.db2.gz JVXVGMQDTVGFEL-UHFFFAOYSA-N 1 0 410.453 3.142 40 5 HGBBRO CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1 ZINC000020154329 568590434 /nfs/dbraw/zinc/59/04/34/568590434.db2.gz XPJMEFVUFUBOAR-UHFFFAOYSA-N 1 0 412.490 3.319 40 5 HGBBRO COc1cc(OCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)ccc1[N+](=O)[O-] ZINC000224687466 569281518 /nfs/dbraw/zinc/28/15/18/569281518.db2.gz PIZIYBMOTUFKCR-UHFFFAOYSA-N 1 0 413.474 3.285 40 5 HGBBRO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000408610670 559221310 /nfs/dbraw/zinc/22/13/10/559221310.db2.gz RHFBKHKGHDVRTK-UHFFFAOYSA-N 1 0 410.430 3.166 40 5 HGBBRO COc1cc(OCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1[N+](=O)[O-] ZINC000224526561 569070109 /nfs/dbraw/zinc/07/01/09/569070109.db2.gz OZRNCKHPXFDZON-UHFFFAOYSA-N 1 0 413.474 3.285 40 5 HGBBRO CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CC[NH+](C[C@H]2CC=CCC2)CC1 ZINC000005316843 560564092 /nfs/dbraw/zinc/56/40/92/560564092.db2.gz ZDLBNXXKDMLZMF-HNNXBMFYSA-N 1 0 402.495 3.126 40 5 world HGBBRO COC(=O)c1ccc(-[n+]2cc(OC(C)=O)c3c4[nH]c5ccccc5n4c(C)nc2-3)cc1 ZINC000005705577 568453742 /nfs/dbraw/zinc/45/37/42/568453742.db2.gz SHVRHYYJDOZRLK-UHFFFAOYSA-O 1 0 415.429 3.266 40 5 HGBBRO Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)cc1 ZINC000004909072 559199434 /nfs/dbraw/zinc/19/94/34/559199434.db2.gz DADAPPPTUNDSHC-UHFFFAOYSA-N 1 0 410.474 3.045 40 5 HGBBRO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408607278 559221224 /nfs/dbraw/zinc/22/12/24/559221224.db2.gz KMHRJIGEVGKWSS-GOSISDBHSA-N 1 0 410.430 3.166 40 5 HGBBRO Cc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000015360787 568881416 /nfs/dbraw/zinc/88/14/16/568881416.db2.gz CDFQYMRISOZFMF-UHFFFAOYSA-N 1 0 403.504 3.368 40 5 HGBBRO CC[C@@H]1[C@@H](O)[N+]2(Cc3ccccc3)[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@@H]1[C@H]3[C@@H]5O ZINC000100744749 569359719 /nfs/dbraw/zinc/35/97/19/569359719.db2.gz KIPHTHYSVQAMJV-DZZVYKPMSA-N 1 0 417.573 3.270 40 5 HGBBRO CC[N@H+](CCO)C[C@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 ZINC000004707077 557585256 /nfs/dbraw/zinc/58/52/56/557585256.db2.gz RCBZMNRNGFRNBY-ZDUSSCGKSA-N 1 0 401.488 3.438 40 5 HGBBRO COc1ccc(Nc2cc(-c3ccccc3)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1 ZINC000328958469 569422752 /nfs/dbraw/zinc/42/27/52/569422752.db2.gz AOYKBCGBORHLFJ-UHFFFAOYSA-N 1 0 422.489 3.011 40 5 HGBBRO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408607281 559221323 /nfs/dbraw/zinc/22/13/23/559221323.db2.gz KMHRJIGEVGKWSS-SFHVURJKSA-N 1 0 410.430 3.166 40 5 HGBBRO CN(C)C(=O)Oc1cccnc1C[N+](C)(C)COC(=O)[C@@H]1C[C@H]2C[C@@H]3C[C@H]2C[C@H]1C3 ZINC000217653082 568473397 /nfs/dbraw/zinc/47/33/97/568473397.db2.gz BTUZUIDUPGWLIR-NTZUZEMLSA-N 1 0 416.542 3.291 40 5 HGBBRO Cc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000015357209 568877460 /nfs/dbraw/zinc/87/74/60/568877460.db2.gz MRONIASNNMUFNZ-UHFFFAOYSA-N 1 0 403.504 3.368 40 5 HGBBRO COc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000006297625 569037948 /nfs/dbraw/zinc/03/79/48/569037948.db2.gz XCBGIBSIXVVXPZ-UHFFFAOYSA-N 1 0 414.487 3.326 40 5 HGBBRO COc1cc(OCC(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1[N+](=O)[O-] ZINC000224841874 569292267 /nfs/dbraw/zinc/29/22/67/569292267.db2.gz RGFAHNOKYTTYIP-UHFFFAOYSA-N 1 0 413.474 3.285 40 5 HGBBRO CCC(CC)C(=O)OC[C@@H](C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)C)c1ccccc1 ZINC000005964842 557682751 /nfs/dbraw/zinc/68/27/51/557682751.db2.gz QMSAITMOQPMPNH-VZEZWKOXSA-N 1 0 416.538 3.050 40 5 HGBBRO CC[C@@H]1[C@@H](O)[N+]2(Cc3ccccc3)[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@@H]1[C@H]3[C@@H]5O ZINC000102918333 559153554 /nfs/dbraw/zinc/15/35/54/559153554.db2.gz KIPHTHYSVQAMJV-PVLZPOAKSA-N 1 0 417.573 3.270 40 5 HGBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000015360750 568881407 /nfs/dbraw/zinc/88/14/07/568881407.db2.gz VJHVHUNPMRUULV-UHFFFAOYSA-N 1 0 403.504 3.368 40 5 HGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000020154234 568590516 /nfs/dbraw/zinc/59/05/16/568590516.db2.gz FAYQYFXTJAPOGZ-UHFFFAOYSA-N 1 0 405.252 3.019 40 5 HGBBRO CCC(CC)C(=O)OC[C@H](C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)C)c1ccccc1 ZINC000005964841 557682847 /nfs/dbraw/zinc/68/28/47/557682847.db2.gz QMSAITMOQPMPNH-QOOFGHBJSA-N 1 0 416.538 3.050 40 5 HGBBRO C[NH+](C)CCCn1ccc2nc3ccn(-c4cccc(Cl)c4)c(=O)c3cc2c1=O ZINC000038829027 558816089 /nfs/dbraw/zinc/81/60/89/558816089.db2.gz YAXZFZVQAHJDGX-UHFFFAOYSA-N 1 0 408.889 3.306 40 5 HGBBRO O=[N+]([O-])c1ccc(-c2nc3ccc(Br)cn3c2CN2CC[NH2+]CC2)cc1 ZINC000002599717 568785209 /nfs/dbraw/zinc/78/52/09/568785209.db2.gz RDIANWJOZGUWBO-UHFFFAOYSA-N 1 0 416.279 3.077 40 5 HGBBRO COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000009044885 557017474 /nfs/dbraw/zinc/01/74/74/557017474.db2.gz HWQOIKLWBXMRDS-MISFVKPISA-N 1 0 402.511 3.252 40 5 HGBBRO CN(C)C(=O)Oc1cccnc1C[N+](C)(C)COC(=O)[C@H]1C[C@H]2C[C@@H]3C[C@H]2C[C@H]1C3 ZINC000217653189 568473490 /nfs/dbraw/zinc/47/34/90/568473490.db2.gz BTUZUIDUPGWLIR-QTMHVTGLSA-N 1 0 416.542 3.291 40 5 HGBBRO COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H]([N+](C)(C)C)CC2 ZINC000005706998 560803993 /nfs/dbraw/zinc/80/39/93/560803993.db2.gz OLIFELOHIWMTQA-QGZVFWFLSA-N 1 0 400.495 3.442 40 5 HGBBRO COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154253 568590456 /nfs/dbraw/zinc/59/04/56/568590456.db2.gz JDODCYNUIKVORB-UHFFFAOYSA-N 1 0 406.442 3.419 40 5 HGBBRO Cc1cc(C)c(OCC(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)c(Cl)c1 ZINC000020154342 568590508 /nfs/dbraw/zinc/59/05/08/568590508.db2.gz ZTGUWQVZVJJPEH-UHFFFAOYSA-N 1 0 418.881 3.292 40 5 HGBBRO COc1ccccc1[C@@H]1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000004082877 560598606 /nfs/dbraw/zinc/59/86/06/560598606.db2.gz HWQOIKLWBXMRDS-VZUYKNSCSA-N 1 0 402.511 3.252 40 5 HGBBRO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000217029308 568855033 /nfs/dbraw/zinc/85/50/33/568855033.db2.gz USWKXJLTAVGDEN-UHFFFAOYSA-N 1 0 405.476 3.010 40 5 HGBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224671465 569281255 /nfs/dbraw/zinc/28/12/55/569281255.db2.gz MSKRDIKEQKOSRM-UHFFFAOYSA-N 1 0 403.504 3.368 40 5 HGBBRO