smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000000854961 132378983 /nfs/dbraw/zinc/37/89/83/132378983.db2.gz KSKAPXZQBIVNAS-UHFFFAOYSA-N 0 2 363.395 2.232 50 5 FEBALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])c(C)n1 ZINC000095466340 542972082 /nfs/dbraw/zinc/97/20/82/542972082.db2.gz IPVKTWCBENFIBN-UHFFFAOYSA-N 0 2 352.328 2.316 50 5 FEBALN COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1 ZINC000003833670 204111857 /nfs/dbraw/zinc/11/18/57/204111857.db2.gz RJLLYYHFZOIBMY-UHFFFAOYSA-N 0 2 365.367 2.363 50 5 FEBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cnc2onc(C)c2c1 ZINC000058171177 205254687 /nfs/dbraw/zinc/25/46/87/205254687.db2.gz RDNHLJHSZGNQRI-UHFFFAOYSA-N 0 2 364.339 2.249 50 5 FEBALN COC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)s1 ZINC000095364826 542960431 /nfs/dbraw/zinc/96/04/31/542960431.db2.gz INMRUGRXUMPUTR-UHFFFAOYSA-N 0 2 372.380 2.252 50 5 FEBALN O=c1nc2n(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 ZINC000002214772 204029341 /nfs/dbraw/zinc/02/93/41/204029341.db2.gz VXZYELCHWJKUOM-UHFFFAOYSA-N 0 2 352.281 2.226 50 5 FEBALN Cc1ccc(Cn2cnc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000006373277 206241401 /nfs/dbraw/zinc/24/14/01/206241401.db2.gz KBFVAOQANQVYOU-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN O=C1N=NC(c2ccccc2NS(=O)(=O)c2ccccc2[N+](=O)[O-])O1 ZINC000328596251 553794561 /nfs/dbraw/zinc/79/45/61/553794561.db2.gz YZEWJDCRTGRKMV-UHFFFAOYSA-N 0 2 362.323 2.151 50 5 FEBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101172462 543026466 /nfs/dbraw/zinc/02/64/66/543026466.db2.gz DJVBVKDGXSKYIZ-ZBFHGGJFSA-N 0 2 369.308 2.335 50 5 FEBALN COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000001150648 203988392 /nfs/dbraw/zinc/98/83/92/203988392.db2.gz WQNTZTVPBZRUOS-UHFFFAOYSA-N 0 2 350.352 2.491 50 5 FEBALN CCOC(=O)c1sc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008816073 571133156 /nfs/dbraw/zinc/13/31/56/571133156.db2.gz WGIKJNUSSSZUFV-UHFFFAOYSA-N 0 2 371.396 2.337 50 5 FEBALN O=c1nc2n(-c3ccccc3F)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 ZINC000002230500 539347195 /nfs/dbraw/zinc/34/71/95/539347195.db2.gz ZTGMFDLJQLCOFW-UHFFFAOYSA-N 0 2 352.281 2.226 50 5 FEBALN O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc(-n2cccn2)nc1 ZINC000026539619 539788903 /nfs/dbraw/zinc/78/89/03/539788903.db2.gz FFEQAYMOECFLCZ-UHFFFAOYSA-N 0 2 363.330 2.115 50 5 FEBALN CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000036403765 539990222 /nfs/dbraw/zinc/99/02/22/539990222.db2.gz AJQAHLPICXLYLB-UHFFFAOYSA-N 0 2 371.393 2.409 50 5 FEBALN COC(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000028195953 539827758 /nfs/dbraw/zinc/82/77/58/539827758.db2.gz ZUHTXGBDYUZELI-UHFFFAOYSA-N 0 2 354.315 2.321 50 5 FEBALN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036144757 205006812 /nfs/dbraw/zinc/00/68/12/205006812.db2.gz CKAWYPVHDYMUOJ-HNNXBMFYSA-N 0 2 361.354 2.414 50 5 FEBALN O=C(C[S@@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC1CCCCC1 ZINC000001796126 119338698 /nfs/dbraw/zinc/33/86/98/119338698.db2.gz LZNCMEXOWZXVEV-DEOSSOPVSA-N 0 2 356.356 2.487 50 5 FEBALN COC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000004980363 539397332 /nfs/dbraw/zinc/39/73/32/539397332.db2.gz MIMDZVLJYRSZNT-UHFFFAOYSA-N 0 2 350.352 2.491 50 5 FEBALN Cc1ccccc1Cn1cnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000006373285 539427577 /nfs/dbraw/zinc/42/75/77/539427577.db2.gz BBCVPNZTWJKOOU-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1cnc(Br)cn1 ZINC000078876701 208203387 /nfs/dbraw/zinc/20/33/87/208203387.db2.gz SZMXBYBBEYFVSE-UHFFFAOYSA-N 0 2 373.188 2.257 50 5 FEBALN CC1=Nc2ncnn2[C@H](c2ccc(O)c([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000004199646 207007491 /nfs/dbraw/zinc/00/74/91/207007491.db2.gz ZCSWOIWKERHAAO-CQSZACIVSA-N 0 2 359.342 2.132 50 5 FEBALN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)n2ncnc2N1 ZINC000004199646 207007495 /nfs/dbraw/zinc/00/74/95/207007495.db2.gz ZCSWOIWKERHAAO-CQSZACIVSA-N 0 2 359.342 2.132 50 5 FEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccn3)cc2)[nH]1 ZINC000009273861 207263986 /nfs/dbraw/zinc/26/39/86/207263986.db2.gz GHAZFWIPPJPLRF-RMKNXTFCSA-N 0 2 366.333 2.116 50 5 FEBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1 ZINC000002813536 539354996 /nfs/dbraw/zinc/35/49/96/539354996.db2.gz WOINHOPRXCUJBU-UHFFFAOYSA-N 0 2 354.291 2.266 50 5 FEBALN COc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1NC(C)=O ZINC000024437084 539731165 /nfs/dbraw/zinc/73/11/65/539731165.db2.gz MWUUTSMASAWORL-UHFFFAOYSA-N 0 2 365.367 2.363 50 5 FEBALN Cc1ccc(N2C(=O)[C@@H]3ON=C(c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000006922894 539441687 /nfs/dbraw/zinc/44/16/87/539441687.db2.gz KDUOFNLMQJKNAU-GDBMZVCRSA-N 0 2 351.318 2.196 50 5 FEBALN COC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000021631688 539685869 /nfs/dbraw/zinc/68/58/69/539685869.db2.gz UTKPASVIOHKGJT-UHFFFAOYSA-N 0 2 366.351 2.191 50 5 FEBALN COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c(OC)c1 ZINC000055558166 540658502 /nfs/dbraw/zinc/65/85/02/540658502.db2.gz CRYDRGSFOUUFIN-UHFFFAOYSA-N 0 2 368.367 2.421 50 5 FEBALN COC(=O)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)c1 ZINC000009338451 209513693 /nfs/dbraw/zinc/51/36/93/209513693.db2.gz BFRHVOHVPMXNBK-UHFFFAOYSA-N 0 2 366.351 2.191 50 5 FEBALN Cc1ccc(N2C(=O)[C@H]3ON=C(c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000103561839 543114211 /nfs/dbraw/zinc/11/42/11/543114211.db2.gz KDUOFNLMQJKNAU-HOCLYGCPSA-N 0 2 351.318 2.196 50 5 FEBALN Cc1ccc(Cn2cnc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000002781037 539352945 /nfs/dbraw/zinc/35/29/45/539352945.db2.gz FVIXQTVMKVSEGI-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN CN(C(=O)[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1)c1ccccc1 ZINC000225490212 548737002 /nfs/dbraw/zinc/73/70/02/548737002.db2.gz DVYAGBXZXVTNPU-CQSZACIVSA-N 0 2 369.377 2.426 50 5 FEBALN Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)n1 ZINC000095397960 571133451 /nfs/dbraw/zinc/13/34/51/571133451.db2.gz XZSUJCIMYZOQNC-UHFFFAOYSA-N 0 2 372.200 2.862 50 5 FEBALN Cc1nc(N2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-] ZINC000008836099 539492893 /nfs/dbraw/zinc/49/28/93/539492893.db2.gz WSDNPEXWRZMBLX-UHFFFAOYSA-N 0 2 360.330 2.182 50 5 FEBALN Cc1cc(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1O ZINC000004173476 207004319 /nfs/dbraw/zinc/00/43/19/207004319.db2.gz OJONMIMHCSATCE-NSCUHMNNSA-N 0 2 368.143 2.331 50 5 FEBALN Cc1ccc(N2C(=O)[C@@H]3ON=C(c4ccc(F)cc4)C3=C2O)cc1[N+](=O)[O-] ZINC000103555645 543114243 /nfs/dbraw/zinc/11/42/43/543114243.db2.gz BKCHBGKVJZTYME-GDBMZVCRSA-N 0 2 369.308 2.335 50 5 FEBALN Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccccc1Cl ZINC000001422368 539341756 /nfs/dbraw/zinc/34/17/56/539341756.db2.gz ZRALNMUCRJEPKG-UHFFFAOYSA-N 0 2 352.734 2.320 50 5 FEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(F)c(Br)c2)[nH]1 ZINC000030840506 539892007 /nfs/dbraw/zinc/89/20/07/539892007.db2.gz CCAODUBCHJOUIE-RQOWECAXSA-N 0 2 356.107 2.043 50 5 FEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(O)c(Br)c2)[nH]1 ZINC000015009209 211113231 /nfs/dbraw/zinc/11/32/31/211113231.db2.gz UCKWOQZFDRKOMP-HNQUOIGGSA-N 0 2 354.116 2.022 50 5 FEBALN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(C(C)=O)c1O ZINC000328596130 210110994 /nfs/dbraw/zinc/11/09/94/210110994.db2.gz UDIKVWLKDHESLJ-UHFFFAOYSA-N 0 2 366.351 2.312 50 5 FEBALN COC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000028195841 539827710 /nfs/dbraw/zinc/82/77/10/539827710.db2.gz GLRAFSQCPKLUDX-UHFFFAOYSA-N 0 2 354.315 2.321 50 5 FEBALN Cc1ccc(N2C(=O)[C@H]3ON=C(c4ccc(F)cc4)C3=C2O)cc1[N+](=O)[O-] ZINC000103555631 222338982 /nfs/dbraw/zinc/33/89/82/222338982.db2.gz BKCHBGKVJZTYME-HOCLYGCPSA-N 0 2 369.308 2.335 50 5 FEBALN COC(=O)c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1C ZINC000001129241 210321011 /nfs/dbraw/zinc/32/10/11/210321011.db2.gz QAIDTXYNZNTUQB-UHFFFAOYSA-N 0 2 350.352 2.491 50 5 FEBALN Cc1ccc(N2C(=O)[C@H]3ON=C(c4ccc(F)cc4)C3=C2O)cc1[N+](=O)[O-] ZINC000101194651 222265255 /nfs/dbraw/zinc/26/52/55/222265255.db2.gz BKCHBGKVJZTYME-ZBFHGGJFSA-N 0 2 369.308 2.335 50 5 FEBALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)nc1 ZINC000084191678 571078918 /nfs/dbraw/zinc/07/89/18/571078918.db2.gz YHBCIGZQCVCZES-UHFFFAOYSA-N 0 2 372.200 2.283 50 5 FEBALN O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000012626700 539568856 /nfs/dbraw/zinc/56/88/56/539568856.db2.gz OLHZTYLYPNNKII-UHFFFAOYSA-N 0 2 352.350 2.475 50 5 FEBALN COC(=O)c1cn(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000003630731 539372254 /nfs/dbraw/zinc/37/22/54/539372254.db2.gz BGARWEUGILHBAU-UHFFFAOYSA-N 0 2 367.317 2.080 50 5 FEBALN Cc1ccc(N2C(=O)[C@H]3ON=C(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000103625445 543115723 /nfs/dbraw/zinc/11/57/23/543115723.db2.gz FAGLVIMPTPTPBH-HOCLYGCPSA-N 0 2 351.318 2.196 50 5 FEBALN Cc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)c[nH]2)cc1[N+](=O)[O-] ZINC000225396831 548732991 /nfs/dbraw/zinc/73/29/91/548732991.db2.gz GALVCGOWJCNSQS-UHFFFAOYSA-N 0 2 350.278 2.446 50 5 FEBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)cc1 ZINC000002803941 539353782 /nfs/dbraw/zinc/35/37/82/539353782.db2.gz ZNBIGCLIAXOICS-UHFFFAOYSA-N 0 2 359.367 2.035 50 5 FEBALN COC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000024973650 539745204 /nfs/dbraw/zinc/74/52/04/539745204.db2.gz NDEKVNQGNYJTMR-UHFFFAOYSA-N 0 2 350.352 2.111 50 5 FEBALN Cc1cc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1[N+](=O)[O-] ZINC000016000018 220174376 /nfs/dbraw/zinc/17/43/76/220174376.db2.gz RRQXTQVCNSWDSI-UHFFFAOYSA-N 0 2 360.370 2.049 50 5 FEBALN Cc1ccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1[N+](=O)[O-] ZINC000012751830 539571916 /nfs/dbraw/zinc/57/19/16/539571916.db2.gz DGTGWXZBNDXESB-UHFFFAOYSA-N 0 2 358.379 2.473 50 5 FEBALN COc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000005093952 539402504 /nfs/dbraw/zinc/40/25/04/539402504.db2.gz PYWBDADWHHJHAT-DUXPYHPUSA-N 0 2 368.143 2.325 50 5 FEBALN COc1cccc(C(=O)C=C(O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000101354960 222271802 /nfs/dbraw/zinc/27/18/02/222271802.db2.gz VCLXRUKSAMKPND-UHFFFAOYSA-N 0 2 372.333 2.393 50 5 FEBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1N1CCOCC1 ZINC000007055364 539446357 /nfs/dbraw/zinc/44/63/57/539446357.db2.gz VRWGUCDNUGRBTA-UHFFFAOYSA-N 0 2 363.395 2.232 50 5 FEBALN COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000004833442 539392848 /nfs/dbraw/zinc/39/28/48/539392848.db2.gz ZQBYWQHWWQOLSQ-UHFFFAOYSA-N 0 2 365.367 2.363 50 5 FEBALN Cc1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000008729269 539490582 /nfs/dbraw/zinc/49/05/82/539490582.db2.gz QGAQBZXPMRSUQF-ZDUSSCGKSA-N 0 2 362.411 2.326 50 5 FEBALN Cc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000008729269 539490585 /nfs/dbraw/zinc/49/05/85/539490585.db2.gz QGAQBZXPMRSUQF-ZDUSSCGKSA-N 0 2 362.411 2.326 50 5 FEBALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000009319767 539500503 /nfs/dbraw/zinc/50/05/03/539500503.db2.gz JUCXOSWVHWLBBA-UHFFFAOYSA-N 0 2 360.344 2.383 50 5 FEBALN Cc1cc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)ccc1[N+](=O)[O-] ZINC000010720936 539520196 /nfs/dbraw/zinc/52/01/96/539520196.db2.gz PSLVHNXXVMDRQQ-UHFFFAOYSA-N 0 2 358.379 2.473 50 5 FEBALN COc1ccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1[N+](=O)[O-] ZINC000010720956 539520021 /nfs/dbraw/zinc/52/00/21/539520021.db2.gz PJHIXEUOHRSAPJ-UHFFFAOYSA-N 0 2 374.378 2.174 50 5 FEBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(F)F ZINC000004503614 539386166 /nfs/dbraw/zinc/38/61/66/539386166.db2.gz YGPHUDAUJMWLOL-DUXPYHPUSA-N 0 2 355.253 2.164 50 5 FEBALN Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000032596089 539944101 /nfs/dbraw/zinc/94/41/01/539944101.db2.gz KTKUWSGZDUZURG-UHFFFAOYSA-N 0 2 359.367 2.191 50 5 FEBALN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1noc(-c2ccoc2)n1 ZINC000096004203 542987619 /nfs/dbraw/zinc/98/76/19/542987619.db2.gz VHMAKZABOGKIAP-UHFFFAOYSA-N 0 2 350.312 2.347 50 5 FEBALN COC(=O)c1ccc(S(=O)(=O)Nc2cccc(OC)c2)c([N+](=O)[O-])c1 ZINC000028195772 539827444 /nfs/dbraw/zinc/82/74/44/539827444.db2.gz XJZRQZBNUNRTED-UHFFFAOYSA-N 0 2 366.351 2.191 50 5 FEBALN COc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000035310606 539979445 /nfs/dbraw/zinc/97/94/45/539979445.db2.gz SFSOGXJWIZNEQL-UHFFFAOYSA-N 0 2 357.366 2.271 50 5 FEBALN O=C(NCc1ccccc1Cn1cccn1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000036447626 539990437 /nfs/dbraw/zinc/99/04/37/539990437.db2.gz VDWVJIYOFHSJFX-UHFFFAOYSA-N 0 2 352.350 2.475 50 5 FEBALN Cc1cccc(Cn2cnc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000006373281 206242511 /nfs/dbraw/zinc/24/25/11/206242511.db2.gz RUHSMOPIRSKOLX-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN Cc1ccccc1Cn1cnc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000017076417 204649899 /nfs/dbraw/zinc/64/98/99/204649899.db2.gz LXTYLSZHVNMZEO-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036144758 205006717 /nfs/dbraw/zinc/00/67/17/205006717.db2.gz CKAWYPVHDYMUOJ-OAHLLOKOSA-N 0 2 361.354 2.414 50 5 FEBALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000009882126 206248731 /nfs/dbraw/zinc/24/87/31/206248731.db2.gz JHTAAZFULRNWNR-UHFFFAOYSA-N 0 2 372.380 2.252 50 5 FEBALN C[C@@H]1CN(C(=O)C(C)(C)C)C[C@@H](C)N1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000293630536 552842109 /nfs/dbraw/zinc/84/21/09/552842109.db2.gz GMBNOLFWVPJWBL-VXGBXAGGSA-N 0 2 363.414 2.408 50 5 FEBALN Cc1ccc(N2C(=O)[C@@H]3C(c4ccc([N+](=O)[O-])cc4)=NO[C@@H]3C2=O)cc1 ZINC000100873439 543025875 /nfs/dbraw/zinc/02/58/75/543025875.db2.gz FAGLVIMPTPTPBH-ZBFHGGJFSA-N 0 2 351.318 2.196 50 5 FEBALN COc1cc([N+](=O)[O-])ccc1-n1c2ccccc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000096562582 542999287 /nfs/dbraw/zinc/99/92/87/542999287.db2.gz VXKKYACBPVVWKH-UHFFFAOYSA-N 0 2 364.317 2.096 50 5 FEBALN COc1ccc(C(=O)C=C(O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000100927915 543026436 /nfs/dbraw/zinc/02/64/36/543026436.db2.gz ZJZCDACAWDVYAW-UHFFFAOYSA-N 0 2 372.333 2.393 50 5 FEBALN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCO2 ZINC000035999923 205000346 /nfs/dbraw/zinc/00/03/46/205000346.db2.gz QDCMPSRGIPSCBQ-UHFFFAOYSA-N 0 2 361.335 2.156 50 5 FEBALN O=C(CCn1cnc2ccccc2c1=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000089866523 542772267 /nfs/dbraw/zinc/77/22/67/542772267.db2.gz KSFVHZSBBAALNJ-UHFFFAOYSA-N 0 2 354.322 2.039 50 5 FEBALN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1c[nH]nc1-c1ccccn1 ZINC000095427315 542969048 /nfs/dbraw/zinc/96/90/48/542969048.db2.gz MHEFFHVQLWGGLL-UHFFFAOYSA-N 0 2 359.367 2.489 50 5 FEBALN CC(=O)N(C)Cc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000032096313 539929258 /nfs/dbraw/zinc/92/92/58/539929258.db2.gz SXNQBDPFXNKXMU-UHFFFAOYSA-N 0 2 363.395 2.374 50 5 FEBALN CC1=Nc2ncnn2[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000004199649 204127727 /nfs/dbraw/zinc/12/77/27/204127727.db2.gz ZCSWOIWKERHAAO-AWEZNQCLSA-N 0 2 359.342 2.132 50 5 FEBALN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)c([N+](=O)[O-])c2)n2ncnc2N1 ZINC000004199649 204127730 /nfs/dbraw/zinc/12/77/30/204127730.db2.gz ZCSWOIWKERHAAO-AWEZNQCLSA-N 0 2 359.342 2.132 50 5 FEBALN Cc1cccc(Cn2cnc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1 ZINC000006502373 204250333 /nfs/dbraw/zinc/25/03/33/204250333.db2.gz SUQHRDDZVWVITI-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000058246351 540835913 /nfs/dbraw/zinc/83/59/13/540835913.db2.gz MYPGNOVJCWWERQ-UHFFFAOYSA-N 0 2 366.351 2.175 50 5 FEBALN CC(C)(C)NC(=O)N1CCC(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000096004366 209095055 /nfs/dbraw/zinc/09/50/55/209095055.db2.gz PRGVCYVXXHGAEC-UHFFFAOYSA-N 0 2 364.402 2.003 50 5 FEBALN Cc1ccc(N2C(=O)[C@@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1 ZINC000101089740 209220207 /nfs/dbraw/zinc/22/02/07/209220207.db2.gz KDUOFNLMQJKNAU-ZBFHGGJFSA-N 0 2 351.318 2.196 50 5 FEBALN COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000008660760 207240825 /nfs/dbraw/zinc/24/08/25/207240825.db2.gz AZGZZSBKMCSHTB-UHFFFAOYSA-N 0 2 353.312 2.312 50 5 FEBALN CCCC1=NC(=S)N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C1C(=O)OCC ZINC000035358008 539981306 /nfs/dbraw/zinc/98/13/06/539981306.db2.gz PRGJGMGVHORJTL-AWEZNQCLSA-N 0 2 365.411 2.437 50 5 FEBALN CCCC1=C(C(=O)OCC)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000035358008 539981308 /nfs/dbraw/zinc/98/13/08/539981308.db2.gz PRGJGMGVHORJTL-AWEZNQCLSA-N 0 2 365.411 2.437 50 5 FEBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101343700 209223916 /nfs/dbraw/zinc/22/39/16/209223916.db2.gz HDHFHLPFEOKSPN-GDBMZVCRSA-N 0 2 369.308 2.335 50 5 FEBALN Cc1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000008729266 207244827 /nfs/dbraw/zinc/24/48/27/207244827.db2.gz QGAQBZXPMRSUQF-CYBMUJFWSA-N 0 2 362.411 2.326 50 5 FEBALN Cc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000008729266 207244831 /nfs/dbraw/zinc/24/48/31/207244831.db2.gz QGAQBZXPMRSUQF-CYBMUJFWSA-N 0 2 362.411 2.326 50 5 FEBALN CCOC(=O)c1ccc(-n2c3ccccc3cc3c(=O)[nH]c(=O)nc2-3)cc1 ZINC000005053752 207076851 /nfs/dbraw/zinc/07/68/51/207076851.db2.gz IEGIYGUERGFPCB-UHFFFAOYSA-N 0 2 361.357 2.356 50 5 FEBALN O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000008778934 207249781 /nfs/dbraw/zinc/24/97/81/207249781.db2.gz WVQJWFQFGAGAAB-UHFFFAOYSA-N 0 2 354.315 2.306 50 5 FEBALN C[NH+]1CCN(c2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000072190700 136143790 /nfs/dbraw/zinc/14/37/90/136143790.db2.gz PEMYYMJRUFTHIB-UHFFFAOYSA-N 0 2 369.377 2.276 50 5 FEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(F)c(Br)c2)[nH]1 ZINC000015009206 539609530 /nfs/dbraw/zinc/60/95/30/539609530.db2.gz CCAODUBCHJOUIE-DUXPYHPUSA-N 0 2 356.107 2.456 50 5 FEBALN CCOC(=O)c1sc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1C ZINC000008816209 518488814 /nfs/dbraw/zinc/48/88/14/518488814.db2.gz YZZRPTAXQPWSKB-UHFFFAOYSA-N 0 2 371.396 2.337 50 5 FEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2O)[nH]1 ZINC000003898358 539374473 /nfs/dbraw/zinc/37/44/73/539374473.db2.gz DVPCHIHYYCWWSD-HNQUOIGGSA-N 0 2 354.116 2.022 50 5 FEBALN COC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000058160900 540830325 /nfs/dbraw/zinc/83/03/25/540830325.db2.gz QXKBEVPOCCAFIZ-UHFFFAOYSA-N 0 2 366.351 2.191 50 5 FEBALN CN(C(=O)[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1)c1ccccc1 ZINC000225490246 548735986 /nfs/dbraw/zinc/73/59/86/548735986.db2.gz DVYAGBXZXVTNPU-AWEZNQCLSA-N 0 2 369.377 2.426 50 5 FEBALN Cc1cccc(Cn2cnc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000002804314 539353819 /nfs/dbraw/zinc/35/38/19/539353819.db2.gz ALXXLALVGMDYHL-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2F)[nH]1 ZINC000004810955 539393282 /nfs/dbraw/zinc/39/32/82/539393282.db2.gz NBIJLQDSIURNNW-DAFODLJHSA-N 0 2 356.107 2.456 50 5 FEBALN COc1ccc(C(=O)C=C(O)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000101354857 222271022 /nfs/dbraw/zinc/27/10/22/222271022.db2.gz JQLGEPIAQNTZPL-UHFFFAOYSA-N 0 2 372.333 2.393 50 5 FEBALN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2nc3ccccn3n2)c1Cl ZINC000225400527 548732628 /nfs/dbraw/zinc/73/26/28/548732628.db2.gz FUTXJXVWELHLBJ-UHFFFAOYSA-N 0 2 367.774 2.400 50 5 FEBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002058287 210379187 /nfs/dbraw/zinc/37/91/87/210379187.db2.gz KAUCWJXQOCJYTE-UHFFFAOYSA-N 0 2 353.312 2.312 50 5 FEBALN O=C1[C@H]2ON=C(c3ccc(F)cc3)C2=C(O)N1c1cccc([N+](=O)[O-])c1 ZINC000101100398 222262374 /nfs/dbraw/zinc/26/23/74/222262374.db2.gz DPCWFQHMPAMFFM-HIFRSBDPSA-N 0 2 355.281 2.026 50 5 FEBALN CCCC1=NC(=S)N[C@H](c2ccc(O)c([N+](=O)[O-])c2)C1C(=O)OCC ZINC000035358011 539981641 /nfs/dbraw/zinc/98/16/41/539981641.db2.gz PRGJGMGVHORJTL-CQSZACIVSA-N 0 2 365.411 2.437 50 5 FEBALN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000035358011 539981644 /nfs/dbraw/zinc/98/16/44/539981644.db2.gz PRGJGMGVHORJTL-CQSZACIVSA-N 0 2 365.411 2.437 50 5 FEBALN COc1ccc(OC)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1 ZINC000055555968 221071249 /nfs/dbraw/zinc/07/12/49/221071249.db2.gz DZJOPGYSGDWLJZ-UHFFFAOYSA-N 0 2 368.367 2.421 50 5 FEBALN Cc1ccccc1Cn1cnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000002782190 539352875 /nfs/dbraw/zinc/35/28/75/539352875.db2.gz MAWXLTHDFDPCNC-UHFFFAOYSA-N 0 2 373.394 2.344 50 5 FEBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101153389 222263586 /nfs/dbraw/zinc/26/35/86/222263586.db2.gz HDHFHLPFEOKSPN-ZBFHGGJFSA-N 0 2 369.308 2.335 50 5 FEBALN C[C@H]1CN(C(=O)C(C)(C)C)C[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000293630534 223078631 /nfs/dbraw/zinc/07/86/31/223078631.db2.gz GMBNOLFWVPJWBL-RYUDHWBXSA-N 0 2 363.414 2.408 50 5 FEBALN Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)nc1 ZINC000089652303 542767257 /nfs/dbraw/zinc/76/72/57/542767257.db2.gz ULMWOGXKTVSFBY-UHFFFAOYSA-N 0 2 372.200 2.862 50 5 FEBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)c1 ZINC000006373297 263345114 /nfs/dbraw/zinc/34/51/14/263345114.db2.gz ILYQZNPTGBWBAJ-UHFFFAOYSA-N 0 2 359.367 2.035 50 5 FEBALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 ZINC000022195075 220378625 /nfs/dbraw/zinc/37/86/25/220378625.db2.gz HCBGRTFVMVOYNU-GFCCVEGCSA-N 0 2 350.400 2.263 50 5 FEBALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 ZINC000022195075 220378627 /nfs/dbraw/zinc/37/86/27/220378627.db2.gz HCBGRTFVMVOYNU-GFCCVEGCSA-N 0 2 350.400 2.263 50 5 FEBALN COc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)c1 ZINC000035334133 132935971 /nfs/dbraw/zinc/93/59/71/132935971.db2.gz OCUCLTAENLKLJL-UHFFFAOYSA-N 0 2 357.366 2.271 50 5 FEBALN Cc1ccc(N2C(=O)[C@@H]3ON=C(c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000103625453 543115813 /nfs/dbraw/zinc/11/58/13/543115813.db2.gz FAGLVIMPTPTPBH-GDBMZVCRSA-N 0 2 351.318 2.196 50 5 FEBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005008007 539399661 /nfs/dbraw/zinc/39/96/61/539399661.db2.gz PXIIDHBNJKCZFB-UHFFFAOYSA-N 0 2 353.312 2.312 50 5 FEBALN Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c1=O ZINC000018094168 220223285 /nfs/dbraw/zinc/22/32/85/220223285.db2.gz DSDZNFWMBVFTOE-UHFFFAOYSA-N 0 2 355.763 2.178 50 5 FEBALN COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1 ZINC000006191781 539422627 /nfs/dbraw/zinc/42/26/27/539422627.db2.gz SNEXJPOBJSJOQH-UHFFFAOYSA-N 0 2 365.367 2.363 50 5 FEBALN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000055546046 221070466 /nfs/dbraw/zinc/07/04/66/221070466.db2.gz SQVWZAPAMWLOAF-UHFFFAOYSA-N 0 2 366.351 2.175 50 5 FEBALN CCNC(=O)COc1cccc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000096014132 542987482 /nfs/dbraw/zinc/98/74/82/542987482.db2.gz IPSQTYLXQNUJJH-UHFFFAOYSA-N 0 2 359.338 2.068 50 5 FEBALN C[C@@H]1CN(C(=O)C(C)(C)C)C[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000293630535 534299317 /nfs/dbraw/zinc/29/93/17/534299317.db2.gz GMBNOLFWVPJWBL-TXEJJXNPSA-N 0 2 363.414 2.408 50 5 FEBALN COC(=O)c1cc(C(=O)Nc2nc(-c3ccccc3)n[nH]2)cc([N+](=O)[O-])c1 ZINC000025157352 539750239 /nfs/dbraw/zinc/75/02/39/539750239.db2.gz RQNJNYQQEUCSIO-UHFFFAOYSA-N 0 2 367.321 2.419 50 5 FEBALN CN(C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000028293970 539829709 /nfs/dbraw/zinc/82/97/09/539829709.db2.gz CVVWTQPNPXQTNF-UHFFFAOYSA-N 0 2 366.355 2.370 50 5 FEBALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 ZINC000022195077 220378709 /nfs/dbraw/zinc/37/87/09/220378709.db2.gz HCBGRTFVMVOYNU-LBPRGKRZSA-N 0 2 350.400 2.263 50 5 FEBALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 ZINC000022195077 220378712 /nfs/dbraw/zinc/37/87/12/220378712.db2.gz HCBGRTFVMVOYNU-LBPRGKRZSA-N 0 2 350.400 2.263 50 5 FEBALN COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)cc1OC ZINC000055555439 221071496 /nfs/dbraw/zinc/07/14/96/221071496.db2.gz ATRSNMAKIUXKIW-UHFFFAOYSA-N 0 2 368.367 2.421 50 5 FEBALN COC(=O)c1sccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000009606190 539504894 /nfs/dbraw/zinc/50/48/94/539504894.db2.gz GPORKEGQZSKMAQ-UHFFFAOYSA-N 0 2 372.380 2.252 50 5 FEBALN