smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@@H]1CCN(CC(F)(F)F)C1)c1cc([N+](=O)[O-])ccc1O ZINC000179444086 442458141 /nfs/dbraw/zinc/45/81/41/442458141.db2.gz IIFPELOACQLVKN-VIFPVBQESA-N 0 2 347.293 1.914 50 5 EDBALN C[C@@H]1CN(Cc2ccccc2NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])C[C@@H](C)O1 ZINC000046343385 441102570 /nfs/dbraw/zinc/10/25/70/441102570.db2.gz OZBWPWQMEWFCMD-NCZKRNLISA-N 0 2 333.388 1.900 50 5 EDBALN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000004289742 440914451 /nfs/dbraw/zinc/91/44/51/440914451.db2.gz NYBMWIZKZORODE-UHFFFAOYSA-N 0 2 336.329 1.749 50 5 EDBALN COC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O ZINC000013880765 441168030 /nfs/dbraw/zinc/16/80/30/441168030.db2.gz VWVWEGUHELJMAP-WEVVVXLNSA-N 0 2 338.297 1.510 50 5 EDBALN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCCN(CC(F)F)CC1 ZINC000097097538 442167428 /nfs/dbraw/zinc/16/74/28/442167428.db2.gz NGMMDCDNIXLDNC-UHFFFAOYSA-N 0 2 329.303 1.713 50 5 EDBALN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCCN(c2cccnn2)CC1 ZINC000179506258 233113728 /nfs/dbraw/zinc/11/37/28/233113728.db2.gz QQNHPQTZRQQDCK-UHFFFAOYSA-N 0 2 343.343 1.443 50 5 EDBALN Nc1ncnc2[nH]c(Sc3ccc4nsnc4c3[N+](=O)[O-])nc21 ZINC000003043917 440887597 /nfs/dbraw/zinc/88/75/97/440887597.db2.gz MMHJGQFBOWNEPO-UHFFFAOYSA-N 0 2 346.357 1.999 50 5 EDBALN NS(=O)(=O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004433515 440918844 /nfs/dbraw/zinc/91/88/44/440918844.db2.gz XUYNLMZNJLTECQ-UHFFFAOYSA-N 0 2 339.289 1.289 50 5 EDBALN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000103591183 280319788 /nfs/dbraw/zinc/31/97/88/280319788.db2.gz LCCZFLWFZTYNPY-DZGCQCFKSA-N 0 2 337.291 1.887 50 5 EDBALN O=C(Nc1ccc(I)cn1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000076022119 441579040 /nfs/dbraw/zinc/57/90/40/441579040.db2.gz BQWGETCBMBXPJI-RNFRBKRXSA-N 0 2 333.085 1.290 50 5 EDBALN Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1cccc(F)c1 ZINC000001422269 440843714 /nfs/dbraw/zinc/84/37/14/440843714.db2.gz BQCOLNACZKFBNI-UHFFFAOYSA-N 0 2 336.279 1.805 50 5 EDBALN COc1cccc(C(=O)NC(=O)OCCn2c(C)cnc2[N+](=O)[O-])c1 ZINC000001424613 440844912 /nfs/dbraw/zinc/84/49/12/440844912.db2.gz ZBGSSKZHYPBOIC-UHFFFAOYSA-N 0 2 348.315 1.675 50 5 EDBALN CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2C1=O ZINC000035877062 213052081 /nfs/dbraw/zinc/05/20/81/213052081.db2.gz QEHXQCNFUYNJGJ-UHFFFAOYSA-N 0 2 341.279 1.779 50 5 EDBALN O=C(Nc1ccc(I)cn1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000076022121 441579482 /nfs/dbraw/zinc/57/94/82/441579482.db2.gz BQWGETCBMBXPJI-NKWVEPMBSA-N 0 2 333.085 1.290 50 5 EDBALN O=C1[C@H]2ON=C(c3cccnc3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000104072394 219344894 /nfs/dbraw/zinc/34/48/94/219344894.db2.gz NWCFZYPDLOEEQX-JSGCOSHPSA-N 0 2 338.279 1.282 50 5 EDBALN C[C@@H]1CN(Cc2ccccc2NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C[C@@H](C)O1 ZINC000241588038 249303855 /nfs/dbraw/zinc/30/38/55/249303855.db2.gz OZBWPWQMEWFCMD-ZNEHSRBWSA-N 0 2 333.388 1.900 50 5 EDBALN COc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(NN)c1 ZINC000005557617 440960247 /nfs/dbraw/zinc/96/02/47/440960247.db2.gz GGCPDTLPAFUQNI-UHFFFAOYSA-N 0 2 338.345 1.690 50 5 EDBALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)C(F)(F)F ZINC000013302063 441156939 /nfs/dbraw/zinc/15/69/39/441156939.db2.gz ZGAYOJCPMFXFRG-ZETCQYMHSA-N 0 2 336.222 1.063 50 5 EDBALN CC[C@H](C)OC(=O)C[S@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001796124 564087697 /nfs/dbraw/zinc/08/76/97/564087697.db2.gz KMCXWXKQZONUNU-QSIZCVBASA-N 0 2 330.318 1.952 50 5 EDBALN COC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000004680288 210245855 /nfs/dbraw/zinc/24/58/55/210245855.db2.gz RYRLKAXNVLEBMO-BJMVGYQFSA-N 0 2 338.297 1.510 50 5 EDBALN O=C(Nc1ccc(I)cn1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000076022107 441579552 /nfs/dbraw/zinc/57/95/52/441579552.db2.gz BQWGETCBMBXPJI-RQJHMYQMSA-N 0 2 333.085 1.290 50 5 EDBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H](N2CCCC2=O)C1 ZINC000071898182 441189482 /nfs/dbraw/zinc/18/94/82/441189482.db2.gz ONUJNWAILBRMKO-GFCCVEGCSA-N 0 2 333.344 1.527 50 5 EDBALN CCOC(=O)N1CCC(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000024472753 441311402 /nfs/dbraw/zinc/31/14/02/441311402.db2.gz LCNZVPUOQSTGAU-UHFFFAOYSA-N 0 2 337.332 1.651 50 5 EDBALN CCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000035817509 213050969 /nfs/dbraw/zinc/05/09/69/213050969.db2.gz YJOCNPKDGYJHKP-CYBMUJFWSA-N 0 2 335.316 1.882 50 5 EDBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(CC(F)F)c2)c1 ZINC000194634166 442927924 /nfs/dbraw/zinc/92/79/24/442927924.db2.gz CEFOKFQTYRWNRT-UHFFFAOYSA-N 0 2 332.288 1.857 50 5 EDBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000162686458 442114743 /nfs/dbraw/zinc/11/47/43/442114743.db2.gz XUIHAZDJFMNMFM-LLVKDONJSA-N 0 2 331.332 1.444 50 5 EDBALN O=c1nc2n(CCOc3ccccc3)c3ccccc3nc-2c(=O)[nH]1 ZINC000008783555 211006161 /nfs/dbraw/zinc/00/61/61/211006161.db2.gz XDVNNSQCKORYLI-UHFFFAOYSA-N 0 2 334.335 1.664 50 5 EDBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000071898230 441189323 /nfs/dbraw/zinc/18/93/23/441189323.db2.gz BIJDOGZMEIIOEK-ZDUSSCGKSA-N 0 2 347.371 1.775 50 5 EDBALN Cc1cc(NCCCc2n[nH]c(=O)[nH]2)c2cccc([N+](=O)[O-])c2n1 ZINC000095463615 441931848 /nfs/dbraw/zinc/93/18/48/441931848.db2.gz UXLGRXGTWWFZGW-UHFFFAOYSA-N 0 2 328.332 1.908 50 5 EDBALN CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000004199542 210144146 /nfs/dbraw/zinc/14/41/46/210144146.db2.gz LTHYULLPASFQPP-CYBMUJFWSA-N 0 2 345.315 1.744 50 5 EDBALN CN1CCC2(CCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)C1=O ZINC000376028348 289908457 /nfs/dbraw/zinc/90/84/57/289908457.db2.gz JKUBILZZGCLGGX-UHFFFAOYSA-N 0 2 333.344 1.385 50 5 EDBALN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCCN(CC(F)F)CC1 ZINC000097235730 219001707 /nfs/dbraw/zinc/00/17/07/219001707.db2.gz JPYWGWCZZBBJPN-UHFFFAOYSA-N 0 2 329.303 1.713 50 5 EDBALN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000103591186 219316201 /nfs/dbraw/zinc/31/62/01/219316201.db2.gz LCCZFLWFZTYNPY-UKRRQHHQSA-N 0 2 337.291 1.887 50 5 EDBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ncn(-c2ccccc2)n1 ZINC000181366003 234163928 /nfs/dbraw/zinc/16/39/28/234163928.db2.gz BYCXJRURJCLEIY-UHFFFAOYSA-N 0 2 345.340 1.976 50 5 EDBALN O=C(N[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc([N+](=O)[O-])cc1O ZINC000096012424 441981354 /nfs/dbraw/zinc/98/13/54/441981354.db2.gz QOAVIZAUFUDIKN-ZETCQYMHSA-N 0 2 347.249 1.193 50 5 EDBALN CN(C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])s2)cn1 ZINC000069660527 442004782 /nfs/dbraw/zinc/00/47/82/442004782.db2.gz NDPDCXXQZKLTDV-UHFFFAOYSA-N 0 2 328.375 1.918 50 5 EDBALN Cc1c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1C ZINC000006414881 440990716 /nfs/dbraw/zinc/99/07/16/440990716.db2.gz LAXSLZNMQLWJPM-BQYQJAHWSA-N 0 2 326.312 1.942 50 5 EDBALN CCn1cnnc1C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000069737262 215551404 /nfs/dbraw/zinc/55/14/04/215551404.db2.gz WWRKXLNMXGCBQI-UHFFFAOYSA-N 0 2 345.359 1.932 50 5 EDBALN O=C(NCCCc1n[nH]c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1Cl ZINC000075092710 441492967 /nfs/dbraw/zinc/49/29/67/441492967.db2.gz LRZVUXJTLQFIKT-UHFFFAOYSA-N 0 2 325.712 1.022 50 5 EDBALN COc1cc(OC)c(OC)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000032689362 441565884 /nfs/dbraw/zinc/56/58/84/441565884.db2.gz YMKHEANJECGDTL-PLNGDYQASA-N 0 2 349.299 1.580 50 5 EDBALN Cn1c(=O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S ZINC000101495141 441156299 /nfs/dbraw/zinc/15/62/99/441156299.db2.gz KKGDHPBSYNNGRV-SECBINFHSA-N 0 2 347.356 1.495 50 5 EDBALN Cn1c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S ZINC000101495141 441156301 /nfs/dbraw/zinc/15/63/01/441156301.db2.gz KKGDHPBSYNNGRV-SECBINFHSA-N 0 2 347.356 1.495 50 5 EDBALN CC(C)(C)OC(=O)C[S@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001796125 564087702 /nfs/dbraw/zinc/08/77/02/564087702.db2.gz DEYZQHHOXRDMSQ-JOCHJYFZSA-N 0 2 330.318 1.952 50 5 EDBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1O ZINC000004614465 210232729 /nfs/dbraw/zinc/23/27/29/210232729.db2.gz IKYRNCXEHOBFQO-ONEGZZNKSA-N 0 2 335.272 1.277 50 5 EDBALN C[C@@H]1C[N@@H+](CCN(C)C(=O)c2ccc([N+](=O)[O-])c([O-])c2)C[C@H](C)O1 ZINC000194738195 442945646 /nfs/dbraw/zinc/94/56/46/442945646.db2.gz HGRFOHPQEWPULV-TXEJJXNPSA-N 0 2 337.376 1.482 50 5 EDBALN C[C@@H]1C[N@H+](CCN(C)C(=O)c2ccc([N+](=O)[O-])c([O-])c2)C[C@H](C)O1 ZINC000194738195 442945648 /nfs/dbraw/zinc/94/56/48/442945648.db2.gz HGRFOHPQEWPULV-TXEJJXNPSA-N 0 2 337.376 1.482 50 5 EDBALN O=C1[C@@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@@H]2C(=O)N1c1ccccc1 ZINC000101033628 219114517 /nfs/dbraw/zinc/11/45/17/219114517.db2.gz POUUGZABYYMHEO-HIFRSBDPSA-N 0 2 337.291 1.887 50 5 EDBALN CC[C@@H](C)OC(=O)C[S@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001796123 564087711 /nfs/dbraw/zinc/08/77/11/564087711.db2.gz KMCXWXKQZONUNU-CWMRNNLJSA-N 0 2 330.318 1.952 50 5 EDBALN Cc1n[nH]c(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)n1 ZINC000103254402 219276336 /nfs/dbraw/zinc/27/63/36/219276336.db2.gz XRSPFRMRCHTLPM-UHFFFAOYSA-N 0 2 346.303 1.348 50 5 EDBALN O=C(NCc1nncn1-c1ccccc1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000060628025 441254514 /nfs/dbraw/zinc/25/45/14/441254514.db2.gz KPYZNALEMCJAOZ-UHFFFAOYSA-N 0 2 339.311 1.811 50 5 EDBALN CNC(=O)c1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC000031528706 441528114 /nfs/dbraw/zinc/52/81/14/441528114.db2.gz BEFBCRCFYXBONN-UHFFFAOYSA-N 0 2 343.339 1.932 50 5 EDBALN O=C(Cc1noc([C@H]2C[C@@H]2[N+](=O)[O-])n1)Nc1ccc2c(c1)OCCO2 ZINC000069778582 442039597 /nfs/dbraw/zinc/03/95/97/442039597.db2.gz CZGVTTJBIIXBQL-UWVGGRQHSA-N 0 2 346.299 1.155 50 5 EDBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccnc1-n1cccn1 ZINC000078556737 217076909 /nfs/dbraw/zinc/07/69/09/217076909.db2.gz YOYRTKMUNMJKRG-UHFFFAOYSA-N 0 2 345.340 1.976 50 5 EDBALN O=c1[nH]nc(CCCNc2ncc(Br)cc2[N+](=O)[O-])[nH]1 ZINC000095416559 218355551 /nfs/dbraw/zinc/35/55/51/218355551.db2.gz GQMWBYKDWCWLDU-UHFFFAOYSA-N 0 2 343.141 1.208 50 5 EDBALN O=C([O-])[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000095428047 218370286 /nfs/dbraw/zinc/37/02/86/218370286.db2.gz VCDKCGVYHAOWCW-JTQLQIEISA-N 0 2 327.724 1.736 50 5 EDBALN O=C([O-])[C@@H]1CCC[N@H+]1CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000095428047 218370289 /nfs/dbraw/zinc/37/02/89/218370289.db2.gz VCDKCGVYHAOWCW-JTQLQIEISA-N 0 2 327.724 1.736 50 5 EDBALN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc2[nH]nnc2c1 ZINC000408513094 447666996 /nfs/dbraw/zinc/66/69/96/447666996.db2.gz XFWCRQKXYBXDET-UHFFFAOYSA-N 0 2 349.328 1.676 50 5 EDBALN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc2n[nH]nc2c1 ZINC000408513094 447667002 /nfs/dbraw/zinc/66/70/02/447667002.db2.gz XFWCRQKXYBXDET-UHFFFAOYSA-N 0 2 349.328 1.676 50 5 EDBALN CCc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)n1 ZINC000069588427 441983026 /nfs/dbraw/zinc/98/30/26/441983026.db2.gz DQXOTCNUPJXDBJ-UHFFFAOYSA-N 0 2 331.350 2.554 50 5 EDBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000071898232 441189547 /nfs/dbraw/zinc/18/95/47/441189547.db2.gz BIJDOGZMEIIOEK-CYBMUJFWSA-N 0 2 347.371 1.775 50 5 EDBALN CCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000035817513 202310601 /nfs/dbraw/zinc/31/06/01/202310601.db2.gz YJOCNPKDGYJHKP-ZDUSSCGKSA-N 0 2 335.316 1.882 50 5 EDBALN COC(=O)c1cc(=O)c2cc3c(=O)cc(C(=O)OC)[nH]c3c(C)c2[nH]1 ZINC000039221270 441616495 /nfs/dbraw/zinc/61/64/95/441616495.db2.gz HFHHGELBOIGGNP-UHFFFAOYSA-N 0 2 342.307 1.251 50 5 EDBALN CC[C@@H](C)OC(=O)C[S@@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004303282 486556442 /nfs/dbraw/zinc/55/64/42/486556442.db2.gz KMCXWXKQZONUNU-PJLCYMMNSA-N 0 2 330.318 1.952 50 5 EDBALN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000035812700 202310787 /nfs/dbraw/zinc/31/07/87/202310787.db2.gz VPZZPQMUMVHANG-CYBMUJFWSA-N 0 2 335.316 1.880 50 5 EDBALN Cc1cc(I)cnc1NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000075402792 202381320 /nfs/dbraw/zinc/38/13/20/202381320.db2.gz NFIFEXCHIZUCGG-YUMQZZPRSA-N 0 2 347.112 1.598 50 5 EDBALN O=[N+]([O-])c1cnc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000006089003 440981534 /nfs/dbraw/zinc/98/15/34/440981534.db2.gz UFOCQXBIQASTKF-UHFFFAOYSA-N 0 2 330.303 1.760 50 5 EDBALN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000009116305 441103024 /nfs/dbraw/zinc/10/30/24/441103024.db2.gz IZKLWSYEFJRKIQ-UHFFFAOYSA-N 0 2 328.325 1.885 50 5 EDBALN O=C(CN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1ccccc1)N1CCCCC1 ZINC000071894263 441186930 /nfs/dbraw/zinc/18/69/30/441186930.db2.gz DAHHLNBPEYWVAW-HUUCEWRRSA-N 0 2 331.372 1.697 50 5 EDBALN COc1ccc(S(=O)(=O)Nc2ccc3n[nH]nc3c2)cc1[N+](=O)[O-] ZINC000390834152 447501783 /nfs/dbraw/zinc/50/17/83/447501783.db2.gz SWIKZQOSAVRVCV-UHFFFAOYSA-N 0 2 349.328 1.676 50 5 EDBALN COc1ccc(S(=O)(=O)Nc2ccc3nn[nH]c3c2)cc1[N+](=O)[O-] ZINC000390834152 447501789 /nfs/dbraw/zinc/50/17/89/447501789.db2.gz SWIKZQOSAVRVCV-UHFFFAOYSA-N 0 2 349.328 1.676 50 5 EDBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)s1 ZINC000069900992 442070336 /nfs/dbraw/zinc/07/03/36/442070336.db2.gz XMSZNLIISOELSE-UHFFFAOYSA-N 0 2 328.371 1.992 50 5 EDBALN COc1ccc2c(c1OC)C(=O)N(c1cc([N+](=O)[O-])ccc1O)[C@@H]2O ZINC000036123099 213070511 /nfs/dbraw/zinc/07/05/11/213070511.db2.gz NMJJCCSORNJUCQ-OAHLLOKOSA-N 0 2 346.295 1.969 50 5 EDBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1O ZINC000033403643 441594909 /nfs/dbraw/zinc/59/49/09/441594909.db2.gz IKYRNCXEHOBFQO-ARJAWSKDSA-N 0 2 335.272 1.277 50 5 EDBALN Cc1cc(NS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)nn1C ZINC000170599565 442233989 /nfs/dbraw/zinc/23/39/89/442233989.db2.gz BAJUIXPUFOBAJF-UHFFFAOYSA-N 0 2 328.325 1.885 50 5 EDBALN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036128360 213071426 /nfs/dbraw/zinc/07/14/26/213071426.db2.gz XULFDOQRTWOEIJ-LBPRGKRZSA-N 0 2 337.357 1.656 50 5 EDBALN N=C1NC(=O)C(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)S1 ZINC000006084001 440979886 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COC(=O)c1cc(NC(=O)c2ccc3[nH]nnc3c2)cc([N+](=O)[O-])c1 ZINC000346274868 536560764 /nfs/dbraw/zinc/56/07/64/536560764.db2.gz INSNTPKWSWCFKD-UHFFFAOYSA-N 0 2 341.283 1.905 50 5 EDBALN O=C(NCCc1cn2ccccc2n1)c1ccc([N+](=O)[O-])cc1O ZINC000097373296 442192919 /nfs/dbraw/zinc/19/29/19/442192919.db2.gz AZDGZKPAXBBPBD-UHFFFAOYSA-N 0 2 326.312 1.921 50 5 EDBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@@H]1COCCN1C1CCCC1 ZINC000189354253 442926939 /nfs/dbraw/zinc/92/69/39/442926939.db2.gz PPCLQADODPBOPR-AWEZNQCLSA-N 0 2 335.360 1.882 50 5 EDBALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN ZINC000003885820 210083996 /nfs/dbraw/zinc/08/39/96/210083996.db2.gz PGWTXTSOYGXUNI-UHFFFAOYSA-N 0 2 338.345 1.690 50 5 EDBALN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cn1 ZINC000069675363 442009113 /nfs/dbraw/zinc/00/91/13/442009113.db2.gz PLMXFXFBKLAUOE-UHFFFAOYSA-N 0 2 327.293 1.938 50 5 EDBALN COc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)c([N+](=O)[O-])c1 ZINC000022410785 212295421 /nfs/dbraw/zinc/29/54/21/212295421.db2.gz NCQPUGXARBXRNM-UHFFFAOYSA-N 0 2 340.361 1.755 50 5 EDBALN N=C1NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000006057681 440979221 /nfs/dbraw/zinc/97/92/21/440979221.db2.gz PTJMKLNDLNNHER-MRVPVSSYSA-N 0 2 328.737 1.743 50 5 EDBALN N=C1NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000006057681 440979233 /nfs/dbraw/zinc/97/92/33/440979233.db2.gz PTJMKLNDLNNHER-MRVPVSSYSA-N 0 2 328.737 1.743 50 5 EDBALN