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(Nc1ncccc1[O-])c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000022263296 284436672 /nfs/dbraw/zinc/43/66/72/284436672.db2.gz QMGMJAYEEZOOCR-UHFFFAOYSA-N -1 3 328.328 2.548 40 5 EFBBHM Cc1[nH]nc(SCC(=O)Nc2cc(Cl)ccc2[O-])c1[N+](=O)[O-] ZINC000003909526 471456632 /nfs/dbraw/zinc/45/66/32/471456632.db2.gz OMUPMBNSECRYJX-UHFFFAOYSA-N -1 3 342.764 2.716 40 5 EFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@@H]1CCCc2ccccc21 ZINC000006476205 471546835 /nfs/dbraw/zinc/54/68/35/471546835.db2.gz ZVWVBTFHAGCFRH-CQSZACIVSA-N -1 3 332.381 2.951 40 5 EFBBHM COc1ccc([N-]C(=S)NC(=O)c2cccs2)c([N+](=O)[O-])c1 ZINC000009064072 471709798 /nfs/dbraw/zinc/70/97/98/471709798.db2.gz CBHYYEJWJFAVEJ-UHFFFAOYSA-N -1 3 337.382 2.792 40 5 EFBBHM CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000016637533 471945163 /nfs/dbraw/zinc/94/51/63/471945163.db2.gz ONGRCSDJEORGTO-CYBMUJFWSA-N -1 3 345.277 2.848 40 5 EFBBHM CCCCc1c([O-])nc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc1=O ZINC000016639505 471945890 /nfs/dbraw/zinc/94/58/90/471945890.db2.gz CGVUNUKCOWJNFA-UHFFFAOYSA-N -1 3 335.272 2.566 40 5 EFBBHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCC1=CCCCC1 ZINC000032402330 472430086 /nfs/dbraw/zinc/43/00/86/472430086.db2.gz FLVFWTRSJVRYEN-UHFFFAOYSA-N -1 3 340.401 2.772 40 5 EFBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccccn2)[n-]1 ZINC000408583421 476968380 /nfs/dbraw/zinc/96/83/80/476968380.db2.gz ULUNUWMLXCXPGP-UHFFFAOYSA-N -1 3 327.325 2.739 40 5 EFBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccn2)n[n-]1 ZINC000408583421 476968386 /nfs/dbraw/zinc/96/83/86/476968386.db2.gz ULUNUWMLXCXPGP-UHFFFAOYSA-N -1 3 327.325 2.739 40 5 EFBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1n[n-]c(-c2ccccn2)n1 ZINC000408583421 476968395 /nfs/dbraw/zinc/96/83/95/476968395.db2.gz ULUNUWMLXCXPGP-UHFFFAOYSA-N -1 3 327.325 2.739 40 5 EFBBHM Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1[N-]S(C)(=O)=O ZINC000010366312 471734298 /nfs/dbraw/zinc/73/42/98/471734298.db2.gz YAUCVRXLLANIAA-UHFFFAOYSA-N -1 3 349.368 2.527 40 5 EFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1ccc(Cl)cc1 ZINC000013938052 471845392 /nfs/dbraw/zinc/84/53/92/471845392.db2.gz UGECUWHDTJDGLS-UHFFFAOYSA-N -1 3 340.788 2.769 40 5 EFBBHM CCOc1cc([N+](=O)[O-])c(C(=O)[N-]OCc2ccccc2)cc1OC ZINC000025285059 472087988 /nfs/dbraw/zinc/08/79/88/472087988.db2.gz LZKZTWSBLQYQCI-UHFFFAOYSA-N -1 3 346.339 2.864 40 5 EFBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ncccc2Cl)c1 ZINC000194646265 473931376 /nfs/dbraw/zinc/93/13/76/473931376.db2.gz HQBQCBHSOJIYTC-UHFFFAOYSA-N -1 3 327.749 2.585 40 5 EFBBHM CC(C)(Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000223391100 474184357 /nfs/dbraw/zinc/18/43/57/474184357.db2.gz HRCMOUIRSYBSIS-UHFFFAOYSA-N -1 3 334.397 2.894 40 5 EFBBHM CC(C)C1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000409072645 476977015 /nfs/dbraw/zinc/97/70/15/476977015.db2.gz QYYCUEBGCCIOPL-CYBMUJFWSA-N -1 3 345.277 2.704 40 5 EFBBHM CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000409059529 476977293 /nfs/dbraw/zinc/97/72/93/476977293.db2.gz QHYAHJBTYDDMLE-ZDUSSCGKSA-N -1 3 345.277 2.704 40 5 EFBBHM CCOc1cccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000216270091 241178362 /nfs/dbraw/zinc/17/83/62/241178362.db2.gz IPIMXCNTLFSNNU-UHFFFAOYSA-N -1 3 336.369 2.935 40 5 EFBBHM Cc1ccc(CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010110525 211149265 /nfs/dbraw/zinc/14/92/65/211149265.db2.gz OTMXEIJBIBQZOY-UHFFFAOYSA-N -1 3 334.397 2.814 40 5 EFBBHM COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000005520512 544421148 /nfs/dbraw/zinc/42/11/48/544421148.db2.gz NFNQOCHTOGMAEJ-OAHLLOKOSA-N -1 3 346.295 2.599 40 5 EFBBHM Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)ccc1[O-] ZINC000000196074 471333846 /nfs/dbraw/zinc/33/38/46/471333846.db2.gz RRQBGHIZLRUWNH-UHFFFAOYSA-N -1 3 345.142 2.751 40 5 EFBBHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2cccs2)ccc1Cl ZINC000007213565 471598104 /nfs/dbraw/zinc/59/81/04/471598104.db2.gz ZVDLEIONWBNHOH-UHFFFAOYSA-N -1 3 332.790 2.788 40 5 EFBBHM Cc1cccc(CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000010110765 471728849 /nfs/dbraw/zinc/72/88/49/471728849.db2.gz WDGXMIXUINUZFS-UHFFFAOYSA-N -1 3 334.397 2.814 40 5 EFBBHM CN(C)Cc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c1 ZINC000097103185 472447024 /nfs/dbraw/zinc/44/70/24/472447024.db2.gz LABWIVBVBMYONL-UHFFFAOYSA-N -1 3 341.414 2.519 40 5 EFBBHM O=C1[N-]C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N1c1ccc(Cl)cc1 ZINC000409174005 476979602 /nfs/dbraw/zinc/97/96/02/476979602.db2.gz PKMMLZBOBRBHRD-YRNVUSSQSA-N -1 3 333.687 2.939 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)[n-]2)nc1 ZINC000221811950 564024072 /nfs/dbraw/zinc/02/40/72/564024072.db2.gz VQKWEANLOVSOSL-UHFFFAOYSA-N -1 3 329.341 2.838 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(COc3ccccc3)n2)nc1 ZINC000221811950 564024073 /nfs/dbraw/zinc/02/40/73/564024073.db2.gz VQKWEANLOVSOSL-UHFFFAOYSA-N -1 3 329.341 2.838 40 5 EFBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(F)c(F)c2)c1 ZINC000020049807 212098097 /nfs/dbraw/zinc/09/80/97/212098097.db2.gz USESUSBGPOILMP-UHFFFAOYSA-N -1 3 328.296 2.815 40 5 EFBBHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000019886487 212080113 /nfs/dbraw/zinc/08/01/13/212080113.db2.gz QYRJTZCSCWIVCF-UHFFFAOYSA-N -1 3 349.368 2.609 40 5 EFBBHM COC(=O)c1ccc(Sc2nnc(C(F)(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000078406563 217049245 /nfs/dbraw/zinc/04/92/45/217049245.db2.gz LZOFGTLLQHMVMY-UHFFFAOYSA-N -1 3 348.262 2.670 40 5 EFBBHM COC(=O)c1ccc(Sc2nc(C(F)(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000078406563 217049247 /nfs/dbraw/zinc/04/92/47/217049247.db2.gz LZOFGTLLQHMVMY-UHFFFAOYSA-N -1 3 348.262 2.670 40 5 EFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCc1ccc(F)cc1 ZINC000010543309 211179914 /nfs/dbraw/zinc/17/99/14/211179914.db2.gz UJVQPTFGQMQSCQ-UHFFFAOYSA-N -1 3 338.360 2.645 40 5 EFBBHM O=C([N-]c1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccco1 ZINC000000258671 471341391 /nfs/dbraw/zinc/34/13/91/471341391.db2.gz HAZCCFNUGACMLY-UHFFFAOYSA-N -1 3 330.325 2.882 40 5 EFBBHM CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000032138927 202223274 /nfs/dbraw/zinc/22/32/74/202223274.db2.gz XAUBXWOYYJLYAB-CYBMUJFWSA-N -1 3 345.277 2.848 40 5 EFBBHM O=[N+]([O-])c1cccc([C@@H]2CC(c3ccccc3[O-])=Nc3ncnn32)c1 ZINC000107635641 204241326 /nfs/dbraw/zinc/24/13/26/204241326.db2.gz YHJNTVDSYXNXKY-HNNXBMFYSA-N -1 3 335.323 2.948 40 5 EFBBHM Cc1ccc(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000024884787 472072139 /nfs/dbraw/zinc/07/21/39/472072139.db2.gz YTWXOWAEHXJMJX-UHFFFAOYSA-N -1 3 349.368 2.527 40 5 EFBBHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C)CCC(C)C ZINC000032402292 472430526 /nfs/dbraw/zinc/43/05/26/472430526.db2.gz SRKHTOZZWLLXFU-LLVKDONJSA-N -1 3 330.406 2.706 40 5 EFBBHM CN([N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000100376182 472527162 /nfs/dbraw/zinc/52/71/62/472527162.db2.gz FVDCODSYDRTMBQ-UHFFFAOYSA-N -1 3 333.260 2.875 40 5 EFBBHM CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000408738754 476972314 /nfs/dbraw/zinc/97/23/14/476972314.db2.gz NTGRHKICFQQTAZ-CYBMUJFWSA-N -1 3 345.277 2.848 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2nnc(C(F)(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000216905131 241219444 /nfs/dbraw/zinc/21/94/44/241219444.db2.gz VFWXSCGJWUODBS-UHFFFAOYSA-N -1 3 335.223 2.791 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2nc(C(F)(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000216905131 241219446 /nfs/dbraw/zinc/21/94/46/241219446.db2.gz VFWXSCGJWUODBS-UHFFFAOYSA-N -1 3 335.223 2.791 40 5 EFBBHM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000095852186 473224574 /nfs/dbraw/zinc/22/45/74/473224574.db2.gz HNTAKXSYJOAFSG-UHFFFAOYSA-N -1 3 332.228 2.664 40 5 EFBBHM Cc1cc(NC(=O)COC(=O)c2ccc([O-])cc2)c([N+](=O)[O-])cc1C ZINC000005694370 471517161 /nfs/dbraw/zinc/51/71/61/471517161.db2.gz ARZNUNUAXKYVTH-UHFFFAOYSA-N -1 3 344.323 2.713 40 5 EFBBHM Cc1nnc([N-]C(=O)c2ccc(Br)c([N+](=O)[O-])c2)s1 ZINC000014715623 471877175 /nfs/dbraw/zinc/87/71/75/471877175.db2.gz UWDPMTHDJMWYJJ-UHFFFAOYSA-N -1 3 343.162 2.770 40 5 EFBBHM CC(C)C1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000409059526 476976640 /nfs/dbraw/zinc/97/66/40/476976640.db2.gz QHYAHJBTYDDMLE-CYBMUJFWSA-N -1 3 345.277 2.704 40 5 EFBBHM Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1 ZINC000073314442 280916649 /nfs/dbraw/zinc/91/66/49/280916649.db2.gz BFZWEJRAMIQOMT-UHFFFAOYSA-N -1 3 349.412 2.766 40 5 EFBBHM O=Cc1ccc(Sc2nnc(-c3ccccn3)[n-]2)c([N+](=O)[O-])c1 ZINC000408584066 476968667 /nfs/dbraw/zinc/96/86/67/476968667.db2.gz ZVKCMYDIFAYBPD-UHFFFAOYSA-N -1 3 327.325 2.739 40 5 EFBBHM O=Cc1ccc(Sc2nc(-c3ccccn3)n[n-]2)c([N+](=O)[O-])c1 ZINC000408584066 476968671 /nfs/dbraw/zinc/96/86/71/476968671.db2.gz ZVKCMYDIFAYBPD-UHFFFAOYSA-N -1 3 327.325 2.739 40 5 EFBBHM O=Cc1ccc(Sc2n[n-]c(-c3ccccn3)n2)c([N+](=O)[O-])c1 ZINC000408584066 476968674 /nfs/dbraw/zinc/96/86/74/476968674.db2.gz ZVKCMYDIFAYBPD-UHFFFAOYSA-N -1 3 327.325 2.739 40 5 EFBBHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1noc2c1C[C@H](C)CC2 ZINC000020572109 212148060 /nfs/dbraw/zinc/14/80/60/212148060.db2.gz MDFHWAUDACBSHF-SECBINFHSA-N -1 3 331.328 2.969 40 5 EFBBHM COc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000003073301 471431550 /nfs/dbraw/zinc/43/15/50/471431550.db2.gz NWVFEWHAIDUWTL-UHFFFAOYSA-N -1 3 340.295 2.906 40 5 EFBBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1[N+](=O)[O-] ZINC000006316441 471540774 /nfs/dbraw/zinc/54/07/74/471540774.db2.gz HLWRLPIVLIIHEN-UHFFFAOYSA-N -1 3 328.296 2.982 40 5 EFBBHM CCOC(=O)c1cc([N+](=O)[O-])c([N-]Cc2ccco2)c([N+](=O)[O-])c1 ZINC000026508889 472139987 /nfs/dbraw/zinc/13/99/87/472139987.db2.gz ZVHOJFJXBHDPJL-UHFFFAOYSA-N -1 3 335.272 2.885 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccn3)[n-]2)c([N+](=O)[O-])c1 ZINC000073742163 472866033 /nfs/dbraw/zinc/86/60/33/472866033.db2.gz SCZLWULZZSAPQY-UHFFFAOYSA-N -1 3 344.312 2.834 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2nc(-c3ccccn3)n[n-]2)c([N+](=O)[O-])c1 ZINC000073742163 472866038 /nfs/dbraw/zinc/86/60/38/472866038.db2.gz SCZLWULZZSAPQY-UHFFFAOYSA-N -1 3 344.312 2.834 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(-c3ccccn3)n2)c([N+](=O)[O-])c1 ZINC000073742163 472866045 /nfs/dbraw/zinc/86/60/45/472866045.db2.gz SCZLWULZZSAPQY-UHFFFAOYSA-N -1 3 344.312 2.834 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3F)[n-]2)nc1 ZINC000409387013 476982952 /nfs/dbraw/zinc/98/29/52/476982952.db2.gz YSNPGKUPYQZZJB-UHFFFAOYSA-N -1 3 347.331 2.977 40 5 EFBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(COc3ccccc3F)n2)nc1 ZINC000409387013 476982958 /nfs/dbraw/zinc/98/29/58/476982958.db2.gz YSNPGKUPYQZZJB-UHFFFAOYSA-N -1 3 347.331 2.977 40 5 EFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCSC1CCCC1 ZINC000073637138 203269877 /nfs/dbraw/zinc/26/98/77/203269877.db2.gz YSPPTASDPANSKW-UHFFFAOYSA-N -1 3 330.431 2.549 40 5 EFBBHM Cc1cc(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)ccc1[N+](=O)[O-] ZINC000024881838 472072160 /nfs/dbraw/zinc/07/21/60/472072160.db2.gz RRLOMPVIYKIOGH-UHFFFAOYSA-N -1 3 349.368 2.527 40 5 EFBBHM COc1[n-]nc(C(=O)Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000004555732 210220692 /nfs/dbraw/zinc/22/06/92/210220692.db2.gz RHIZYMJUSFQDJQ-UHFFFAOYSA-N -1 3 331.115 2.886 40 5 EFBBHM COc1n[n-]c(C(=O)Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000004555732 210220697 /nfs/dbraw/zinc/22/06/97/210220697.db2.gz RHIZYMJUSFQDJQ-UHFFFAOYSA-N -1 3 331.115 2.886 40 5 EFBBHM COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)[n-]1 ZINC000216904771 241219555 /nfs/dbraw/zinc/21/95/55/241219555.db2.gz HNCZEUKBDFZIAQ-UHFFFAOYSA-N -1 3 330.272 2.588 40 5 EFBBHM COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C(F)F)n[n-]1 ZINC000216904771 241219563 /nfs/dbraw/zinc/21/95/63/241219563.db2.gz HNCZEUKBDFZIAQ-UHFFFAOYSA-N -1 3 330.272 2.588 40 5 EFBBHM COC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(C(F)F)n1 ZINC000216904771 241219566 /nfs/dbraw/zinc/21/95/66/241219566.db2.gz HNCZEUKBDFZIAQ-UHFFFAOYSA-N -1 3 330.272 2.588 40 5 EFBBHM COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000005520509 544421941 /nfs/dbraw/zinc/42/19/41/544421941.db2.gz NFNQOCHTOGMAEJ-HNNXBMFYSA-N -1 3 346.295 2.599 40 5 EFBBHM O=C(Nc1cccc([O-])c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000000294093 471343704 /nfs/dbraw/zinc/34/37/04/471343704.db2.gz RWBBHPGEZFMGPP-UHFFFAOYSA-N -1 3 326.264 2.659 40 5 EFBBHM CCOC(=O)C([O-])=Cc1cc(Br)c(OC)cc1[N+](=O)[O-] ZINC000001725959 471396236 /nfs/dbraw/zinc/39/62/36/471396236.db2.gz OTMRUOWCZFAQJW-YHYXMXQVSA-N -1 3 346.133 2.828 40 5 EFBBHM C=Cn1nnc([N-]C(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)n1 ZINC000010119656 471729583 /nfs/dbraw/zinc/72/95/83/471729583.db2.gz ZDCKCVGCLGMLAM-UHFFFAOYSA-N -1 3 340.299 2.503 40 5 EFBBHM O=C(CSc1n[n-]c(-c2ccccn2)n1)c1cccc([N+](=O)[O-])c1 ZINC000119849779 527047318 /nfs/dbraw/zinc/04/73/18/527047318.db2.gz VGOQXEGJANCAEW-UHFFFAOYSA-N -1 3 341.352 2.750 40 5 EFBBHM COCCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000059498697 214621944 /nfs/dbraw/zinc/62/19/44/214621944.db2.gz JVAFZDDHEPOEFS-UHFFFAOYSA-N -1 3 342.764 2.541 40 5 EFBBHM COc1cc(F)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F ZINC000194645778 323510367 /nfs/dbraw/zinc/51/03/67/323510367.db2.gz JZMPOKQMFWGMNQ-UHFFFAOYSA-N -1 3 344.295 2.682 40 5 EFBBHM N[C@H](c1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1)c1ccc(Cl)cc1 ZINC000095534040 473223960 /nfs/dbraw/zinc/22/39/60/473223960.db2.gz CUZCJIJLCBWTAZ-ZDUSSCGKSA-N -1 3 345.746 2.787 40 5 EFBBHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000005555405 471511380 /nfs/dbraw/zinc/51/13/80/471511380.db2.gz NVCSFZUAQQYOLZ-UHFFFAOYSA-N -1 3 326.761 2.727 40 5 EFBBHM COc1ccccc1[C@@H](C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016083754 471924791 /nfs/dbraw/zinc/92/47/91/471924791.db2.gz QTJAZFMKYXFFNG-LLVKDONJSA-N -1 3 336.369 2.643 40 5 EFBBHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000032138926 472416597 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2.787 40 5 EFBBHM O=[N+]([O-])c1ccc(N2CCN(C(=S)c3ccc([O-])cc3)CC2)cc1 ZINC000005658468 471514912 /nfs/dbraw/zinc/51/49/12/471514912.db2.gz QDPVXDFTNBSNGF-UHFFFAOYSA-N -1 3 343.408 2.798 40 5 EFBBHM COc1ccc([N-]C(=S)NC(=O)c2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000009064039 471709509 /nfs/dbraw/zinc/70/95/09/471709509.db2.gz IOWMXYOXQOHQNN-UHFFFAOYSA-N -1 3 349.343 2.869 40 5 EFBBHM COc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000014220740 471863138 /nfs/dbraw/zinc/86/31/38/471863138.db2.gz FIRAMSARBFGNOY-LLVKDONJSA-N -1 3 336.369 2.643 40 5 EFBBHM C[C@@H]1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1 ZINC000014258590 471866498 /nfs/dbraw/zinc/86/64/98/471866498.db2.gz FZOVTGYXWVZAHF-SSDOTTSWSA-N -1 3 349.368 2.725 40 5 EFBBHM CCCn1nnc([N-]C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1 ZINC000014258565 471866680 /nfs/dbraw/zinc/86/66/80/471866680.db2.gz PUCFXPHKQHEROR-UHFFFAOYSA-N -1 3 342.315 2.504 40 5 EFBBHM CC[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1nc(C)cs1 ZINC000185767290 473508283 /nfs/dbraw/zinc/50/82/83/473508283.db2.gz YBRLIUMDXIJIFF-GFCCVEGCSA-N -1 3 341.414 2.789 40 5 EFBBHM CCN(c1ccc([O-])cc1)S(=O)(=O)c1ccc(C)cc1[N+](=O)[O-] ZINC000252488041 474674543 /nfs/dbraw/zinc/67/45/43/474674543.db2.gz IHSRJLLWHZPUHU-UHFFFAOYSA-N -1 3 336.369 2.824 40 5 EFBBHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000408738755 476972586 /nfs/dbraw/zinc/97/25/86/476972586.db2.gz NTGRHKICFQQTAZ-ZDUSSCGKSA-N -1 3 345.277 2.848 40 5 EFBBHM CN(C)C(=O)c1cc([N+](=O)[O-])cc2[n-]c3cc([N+](=O)[O-])ccc3c21 ZINC000005508902 563535754 /nfs/dbraw/zinc/53/57/54/563535754.db2.gz RQFCCUSXKGMGLF-UHFFFAOYSA-N -1 3 328.284 2.839 40 5 EFBBHM O=[N+]([O-])c1cccc([C@H]2CC(c3ccccc3[O-])=Nc3ncnn32)c1 ZINC000107635637 204242140 /nfs/dbraw/zinc/24/21/40/204242140.db2.gz YHJNTVDSYXNXKY-OAHLLOKOSA-N -1 3 335.323 2.948 40 5 EFBBHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccs2)c1 ZINC000006640524 471555915 /nfs/dbraw/zinc/55/59/15/471555915.db2.gz KISMZUCTKPCHGY-UHFFFAOYSA-N -1 3 332.790 2.788 40 5 EFBBHM CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000409072647 476976257 /nfs/dbraw/zinc/97/62/57/476976257.db2.gz QYYCUEBGCCIOPL-ZDUSSCGKSA-N -1 3 345.277 2.704 40 5 EFBBHM CCOC(=O)c1ccc(Sc2nnc(C(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000216904379 535699839 /nfs/dbraw/zinc/69/98/39/535699839.db2.gz SLJQLOWZOIKVIG-UHFFFAOYSA-N -1 3 344.299 2.978 40 5 EFBBHM CCOC(=O)c1ccc(Sc2nc(C(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000216904379 535699844 /nfs/dbraw/zinc/69/98/44/535699844.db2.gz SLJQLOWZOIKVIG-UHFFFAOYSA-N -1 3 344.299 2.978 40 5 EFBBHM COc1ccccc1[C@H](C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016083755 471925693 /nfs/dbraw/zinc/92/56/93/471925693.db2.gz QTJAZFMKYXFFNG-NSHDSACASA-N -1 3 336.369 2.643 40 5 EFBBHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000016637530 471945621 /nfs/dbraw/zinc/94/56/21/471945621.db2.gz ONGRCSDJEORGTO-ZDUSSCGKSA-N -1 3 345.277 2.848 40 5 EFBBHM CC(=O)c1cccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000030873325 472351141 /nfs/dbraw/zinc/35/11/41/472351141.db2.gz DAORAENQWICWJG-UHFFFAOYSA-N -1 3 334.353 2.739 40 5 EFBBHM CC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1nc(C)cs1 ZINC000185767267 473508502 /nfs/dbraw/zinc/50/85/02/473508502.db2.gz YBRLIUMDXIJIFF-LBPRGKRZSA-N -1 3 341.414 2.789 40 5 EFBBHM Cc1cc([N-]C(=O)COc2ccc([N+](=O)[O-])cc2C(F)(F)F)on1 ZINC000194107261 473843757 /nfs/dbraw/zinc/84/37/57/473843757.db2.gz UCWXMHROZWVXIK-UHFFFAOYSA-N -1 3 345.233 2.928 40 5 EFBBHM COc1ccc([C@@H]([N-]c2ncc([N+](=O)[O-])s2)c2nccn2C)cc1 ZINC000195506871 474084964 /nfs/dbraw/zinc/08/49/64/474084964.db2.gz XADSNKQLTCOUDL-CYBMUJFWSA-N -1 3 345.384 2.995 40 5 EFBBHM COc1ccc([C@H]([N-]c2ncc([N+](=O)[O-])s2)c2nccn2C)cc1 ZINC000195506873 474085672 /nfs/dbraw/zinc/08/56/72/474085672.db2.gz XADSNKQLTCOUDL-ZDUSSCGKSA-N -1 3 345.384 2.995 40 5 EFBBHM COC(=O)c1ccc(Sc2nnc(C(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000216904221 536804252 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CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(C(F)F)n1 ZINC000216904823 241219213 /nfs/dbraw/zinc/21/92/13/241219213.db2.gz HGNOZVKFCATIJZ-UHFFFAOYSA-N -1 3 344.299 2.978 40 5 EFBBHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1noc2c1C[C@@H](C)CC2 ZINC000020572110 212147906 /nfs/dbraw/zinc/14/79/06/212147906.db2.gz MDFHWAUDACBSHF-VIFPVBQESA-N -1 3 331.328 2.969 40 5 EFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@H]1CCCc2ccccc21 ZINC000006476201 471547544 /nfs/dbraw/zinc/54/75/44/471547544.db2.gz ZVWVBTFHAGCFRH-AWEZNQCLSA-N -1 3 332.381 2.951 40 5 EFBBHM O=C([N-]c1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1 ZINC000012948700 471808524 /nfs/dbraw/zinc/80/85/24/471808524.db2.gz MQWKDRAMFCYTAL-UHFFFAOYSA-N -1 3 333.691 2.674 40 5 EFBBHM COc1ccc([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000014220741 471863010 /nfs/dbraw/zinc/86/30/10/471863010.db2.gz FIRAMSARBFGNOY-NSHDSACASA-N -1 3 336.369 2.643 40 5 EFBBHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000014398625 471871513 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EFBBHM O=C1[N-]C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N1c1cccc(Cl)c1 ZINC000409108290 476978727 /nfs/dbraw/zinc/97/87/27/476978727.db2.gz ZMONSOGKRRWGML-YRNVUSSQSA-N -1 3 333.687 2.939 40 5 EFBBHM