smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)(C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])NC(=O)OC(C)(C)C ZINC000745940964 1078697183 /nfs/dbraw/zinc/69/71/83/1078697183.db2.gz LNYXYEBPDVEECB-UHFFFAOYSA-N -1 1 402.473 2.352 20 5 HEBDMM C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000770504702 1078869858 /nfs/dbraw/zinc/86/98/58/1078869858.db2.gz RPQCCXGCWVHMJC-GXFFZTMASA-N -1 1 410.427 2.186 20 5 HEBDMM C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000770504708 1078870187 /nfs/dbraw/zinc/87/01/87/1078870187.db2.gz RPQCCXGCWVHMJC-ZWNOBZJWSA-N -1 1 410.427 2.186 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]CCCOC[C@H]1CCOC1 ZINC000740895112 1076295260 /nfs/dbraw/zinc/29/52/60/1076295260.db2.gz FIMRNMQNIOYUNB-LLVKDONJSA-N -1 1 423.285 2.079 20 5 HEBDMM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2F)c1 ZINC000742030154 1076725736 /nfs/dbraw/zinc/72/57/36/1076725736.db2.gz QTVKSOWMOBJQTP-UHFFFAOYSA-N -1 1 410.362 2.266 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]CCCOC1CCOCC1 ZINC000742306499 1076813638 /nfs/dbraw/zinc/81/36/38/1076813638.db2.gz QCNQYMAPOYFZCM-UHFFFAOYSA-N -1 1 423.285 2.221 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742321307 1076823419 /nfs/dbraw/zinc/82/34/19/1076823419.db2.gz PKXUCPNVGRBWOI-CHWSQXEVSA-N -1 1 414.484 2.352 20 5 HEBDMM CC(C)(C)OC(=O)NCC[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000742648210 1076857813 /nfs/dbraw/zinc/85/78/13/1076857813.db2.gz LNIQHBGWGPRBMR-UHFFFAOYSA-N -1 1 424.273 2.160 20 5 HEBDMM CCOC(=O)c1sc(C[N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)nc1C ZINC000771768907 1079522823 /nfs/dbraw/zinc/52/28/23/1079522823.db2.gz JUWJGLTZHDEWPX-UHFFFAOYSA-N -1 1 417.440 2.462 20 5 HEBDMM CCNC(=O)COc1ccc([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)cc1 ZINC000768267374 1080451587 /nfs/dbraw/zinc/45/15/87/1080451587.db2.gz RPAZSBAZIBRIIM-UHFFFAOYSA-N -1 1 411.411 2.358 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2cccc(NS(C)(=O)=O)c2)cc([N+](=O)[O-])c1F ZINC000768269336 1080452340 /nfs/dbraw/zinc/45/23/40/1080452340.db2.gz RGZJRRMSVQYWPS-UHFFFAOYSA-N -1 1 403.413 2.215 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C3=NNC(=O)CC3)cc2)cc([N+](=O)[O-])c1F ZINC000768280886 1080482517 /nfs/dbraw/zinc/48/25/17/1080482517.db2.gz YZZFWNQGBSBJJH-UHFFFAOYSA-N -1 1 406.395 2.457 20 5 HEBDMM Cn1ncnc1COc1ccc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000746591007 1080692941 /nfs/dbraw/zinc/69/29/41/1080692941.db2.gz HETGYACTTZEIHD-UHFFFAOYSA-N -1 1 407.383 2.242 20 5 HEBDMM O=C(Nc1cccc(C[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c1)[C@@H]1CCCO1 ZINC000768814708 1080808675 /nfs/dbraw/zinc/80/86/75/1080808675.db2.gz WRNXJJRWYKCBSK-AWEZNQCLSA-N -1 1 411.461 2.252 20 5 HEBDMM CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C[C@H]21 ZINC000770721420 1078948011 /nfs/dbraw/zinc/94/80/11/1078948011.db2.gz NZIQHXUZMNVPHB-IACUBPJLSA-N -1 1 406.439 2.461 20 5 HEBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](CO)C3CC3)cc2)cc1[N+](=O)[O-] ZINC000771002381 1079100332 /nfs/dbraw/zinc/10/03/32/1079100332.db2.gz KNMCHUVZCDAHPO-KRWDZBQOSA-N -1 1 419.459 2.205 20 5 HEBDMM NS(=O)(=O)c1ccc([O-])c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1 ZINC000771486500 1079356463 /nfs/dbraw/zinc/35/64/63/1079356463.db2.gz XJHARQVFZILSSJ-UHFFFAOYSA-N -1 1 420.447 2.190 20 5 HEBDMM COc1ccc(S(=O)(=O)[N-]c2cccc(N3CCCNC3=O)c2)cc1[N+](=O)[O-] ZINC000743264965 1077018080 /nfs/dbraw/zinc/01/80/80/1077018080.db2.gz XKFPYMXDYBUCIL-UHFFFAOYSA-N -1 1 406.420 2.324 20 5 HEBDMM C[C@H]1CN(c2ccc(C[N-]S(=O)(=O)c3csc([N+](=O)[O-])c3)cn2)C[C@H](C)O1 ZINC000768804294 1080781256 /nfs/dbraw/zinc/78/12/56/1080781256.db2.gz CPSQTJUEXXAFJP-RYUDHWBXSA-N -1 1 412.493 2.143 20 5 HEBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@@H]1CCCCC12OCCO2 ZINC000746472507 1079027254 /nfs/dbraw/zinc/02/72/54/1079027254.db2.gz OFFXXGWPFBJWPY-CYBMUJFWSA-N -1 1 421.269 2.321 20 5 HEBDMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]CCS(=O)(=O)Cc1ccccc1 ZINC000739949409 1076095995 /nfs/dbraw/zinc/09/59/95/1076095995.db2.gz GSCIEMVYVABLMN-UHFFFAOYSA-N -1 1 418.880 2.142 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]CCCOC[C@@H]1CCOC1 ZINC000740895113 1076295332 /nfs/dbraw/zinc/29/53/32/1076295332.db2.gz FIMRNMQNIOYUNB-NSHDSACASA-N -1 1 423.285 2.079 20 5 HEBDMM CN(C)C(=O)c1cccc(CC[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1 ZINC000742307526 1076813968 /nfs/dbraw/zinc/81/39/68/1076813968.db2.gz PUPAFPGWYZEXCT-UHFFFAOYSA-N -1 1 411.867 2.471 20 5 HEBDMM CC(=O)N1CCc2c1cccc2NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000768887849 1080833928 /nfs/dbraw/zinc/83/39/28/1080833928.db2.gz SZDWEIUDIBQBDG-UHFFFAOYSA-N -1 1 405.388 2.003 20 5 HEBDMM CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C[C@@H]21 ZINC000770721422 1078948774 /nfs/dbraw/zinc/94/87/74/1078948774.db2.gz NZIQHXUZMNVPHB-KWCYVHTRSA-N -1 1 406.439 2.461 20 5 HEBDMM COC(=O)[C@H]([N-]C(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(O)c1 ZINC000771562203 1079385795 /nfs/dbraw/zinc/38/57/95/1079385795.db2.gz MJLNHMSPONXCNZ-OAHLLOKOSA-N -1 1 410.329 2.431 20 5 HEBDMM C[C@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000742287410 1076817067 /nfs/dbraw/zinc/81/70/67/1076817067.db2.gz FPLHMYZAAZGUMU-QWHCGFSZSA-N -1 1 414.484 2.304 20 5 HEBDMM C[C@@H]1CN(C(=O)Cn2cc([N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cn2)C[C@@H](C)O1 ZINC000742413840 1076836076 /nfs/dbraw/zinc/83/60/76/1076836076.db2.gz KWYGMASLYGMXDQ-VXGBXAGGSA-N -1 1 404.383 2.079 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C1CCCC1 ZINC000767602293 1080000064 /nfs/dbraw/zinc/00/00/64/1080000064.db2.gz DPTAOVFCISXOBW-ZDUSSCGKSA-N -1 1 414.484 2.352 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2cccc(OCC(=O)N(C)C)c2)cc([N+](=O)[O-])c1F ZINC000768266330 1080450667 /nfs/dbraw/zinc/45/06/67/1080450667.db2.gz PZQWXPULOGVNIA-UHFFFAOYSA-N -1 1 411.411 2.310 20 5 HEBDMM O=C(COC(=O)c1c([O-])cc(F)cc1F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000745515032 1078534032 /nfs/dbraw/zinc/53/40/32/1078534032.db2.gz GKLZEYSGJFKRTB-UHFFFAOYSA-N -1 1 421.356 2.084 20 5 HEBDMM O=C1C[C@@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CN1c1c(F)cccc1F ZINC000770716117 1078944524 /nfs/dbraw/zinc/94/45/24/1078944524.db2.gz GENLSQMEVPRKJA-SECBINFHSA-N -1 1 415.349 2.096 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C1CC1 ZINC000741257027 1076445606 /nfs/dbraw/zinc/44/56/06/1076445606.db2.gz ZBAZLIUHSOISBU-GFCCVEGCSA-N -1 1 403.432 2.316 20 5 HEBDMM CC(C)(C)OC(=O)N1CCCC[C@@H]1C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742283432 1076815593 /nfs/dbraw/zinc/81/55/93/1076815593.db2.gz BGGHZMAINDWZKE-GFCCVEGCSA-N -1 1 400.457 2.058 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000744471844 1077407443 /nfs/dbraw/zinc/40/74/43/1077407443.db2.gz JKEATJWBPJBVBB-UHFFFAOYSA-N -1 1 400.387 2.409 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCOCC3)c2)cc([N+](=O)[O-])c1F ZINC000768265276 1080449310 /nfs/dbraw/zinc/44/93/10/1080449310.db2.gz BJMOPCUPQAOWFV-UHFFFAOYSA-N -1 1 423.422 2.316 20 5 HEBDMM Cc1ccc([C@H](CN2CCOCC2)[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768802786 1080780847 /nfs/dbraw/zinc/78/08/47/1080780847.db2.gz DYXFPIYJWGWWDN-INIZCTEOSA-N -1 1 411.505 2.317 20 5 HEBDMM O=C(Nc1ccncc1)c1ccc(C[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768814037 1080794671 /nfs/dbraw/zinc/79/46/71/1080794671.db2.gz WHUIXCHSGVPDAA-UHFFFAOYSA-N -1 1 418.456 2.204 20 5 HEBDMM Cc1cccc(CN2CCN(C(=O)COC(=O)c3cc([O-])cc([N+](=O)[O-])c3)CC2)c1 ZINC000769048834 1080894253 /nfs/dbraw/zinc/89/42/53/1080894253.db2.gz SCIDWSFBGHNGLY-UHFFFAOYSA-N -1 1 413.430 2.110 20 5 HEBDMM COCc1ccc([N-]S(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)cc1 ZINC000766579974 1079120047 /nfs/dbraw/zinc/12/00/47/1079120047.db2.gz IOXLHGGDJTWIEE-UHFFFAOYSA-N -1 1 407.404 2.499 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C1CC1 ZINC000741257029 1076445639 /nfs/dbraw/zinc/44/56/39/1076445639.db2.gz ZBAZLIUHSOISBU-LBPRGKRZSA-N -1 1 403.432 2.316 20 5 HEBDMM CO[C@@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(F)(F)F ZINC000742297725 1076821465 /nfs/dbraw/zinc/82/14/65/1076821465.db2.gz UZDXJWOXMXFJBL-VIFPVBQESA-N -1 1 407.164 2.213 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)c1 ZINC000744866705 1077627964 /nfs/dbraw/zinc/62/79/64/1077627964.db2.gz OBRKXUWYHHWJKH-UHFFFAOYSA-N -1 1 407.400 2.306 20 5 HEBDMM O=C(COC(=O)Cc1cccc([N+](=O)[O-])c1)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000745334535 1077805468 /nfs/dbraw/zinc/80/54/68/1077805468.db2.gz IKOJXJRJONEHHC-UHFFFAOYSA-N -1 1 408.313 2.239 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(NS(C)(=O)=O)c2)cc([N+](=O)[O-])c1F ZINC000768267342 1080451517 /nfs/dbraw/zinc/45/15/17/1080451517.db2.gz CFFGSQUMBUBGJW-UHFFFAOYSA-N -1 1 421.403 2.354 20 5 HEBDMM CNS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)c1C ZINC000768284087 1080457586 /nfs/dbraw/zinc/45/75/86/1080457586.db2.gz BOGKVUNGDGGYSL-UHFFFAOYSA-N -1 1 417.440 2.060 20 5 HEBDMM COc1cccc([C@H]([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000768796478 1080801658 /nfs/dbraw/zinc/80/16/58/1080801658.db2.gz JATSNNVTBSOXED-HNNXBMFYSA-N -1 1 408.461 2.466 20 5 HEBDMM O=C(c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000769187390 1080997978 /nfs/dbraw/zinc/99/79/78/1080997978.db2.gz BZGSJJTXISTXHJ-INIZCTEOSA-N -1 1 412.431 2.473 20 5 HEBDMM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-]c1cccnc1Br)OCCO2 ZINC000769857413 1078580019 /nfs/dbraw/zinc/58/00/19/1078580019.db2.gz MNDBOBFQEUCABG-UHFFFAOYSA-N -1 1 416.209 2.324 20 5 HEBDMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000770147925 1078747513 /nfs/dbraw/zinc/74/75/13/1078747513.db2.gz WRYCEMIMSFXOJV-UHFFFAOYSA-N -1 1 418.278 2.353 20 5 HEBDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]CCc1ccc(Br)cc1F ZINC000742292980 1076819113 /nfs/dbraw/zinc/81/91/13/1076819113.db2.gz FIDJOTNFGWHGNO-UHFFFAOYSA-N -1 1 404.217 2.412 20 5 HEBDMM O=C1C[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CN1[C@H]1C[C@H]1c1ccccc1 ZINC000742343511 1076831444 /nfs/dbraw/zinc/83/14/44/1076831444.db2.gz AHKTYZVDRVUVSO-DZKIICNBSA-N -1 1 419.434 2.169 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1 ZINC000744579947 1077493892 /nfs/dbraw/zinc/49/38/92/1077493892.db2.gz HWLQEAUEBGMWPK-UHFFFAOYSA-N -1 1 400.343 2.197 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000745026726 1077709385 /nfs/dbraw/zinc/70/93/85/1077709385.db2.gz DEJYJGKFMCCBLG-HNNXBMFYSA-N -1 1 416.386 2.487 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2cccc(CS(C)(=O)=O)c2)cc([N+](=O)[O-])c1F ZINC000768269167 1080452248 /nfs/dbraw/zinc/45/22/48/1080452248.db2.gz FWPPGRRGBXUJCM-UHFFFAOYSA-N -1 1 402.425 2.388 20 5 HEBDMM COc1ccc([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)cc1-n1nnnc1C ZINC000768272399 1080454298 /nfs/dbraw/zinc/45/42/98/1080454298.db2.gz ODQNYTTYEKUQLM-UHFFFAOYSA-N -1 1 422.398 2.136 20 5 HEBDMM C[C@@H](C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])CC1(C)OCCO1 ZINC000741251241 1076421038 /nfs/dbraw/zinc/42/10/38/1076421038.db2.gz JGAJYNRLAKQJBZ-SNVBAGLBSA-N -1 1 423.285 2.425 20 5 HEBDMM CC1(C)[C@H]([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])[C@H]2CCO[C@@H]21 ZINC000741258390 1076447006 /nfs/dbraw/zinc/44/70/06/1076447006.db2.gz AFNNTBMHEAGVRK-WQAKAFBOSA-N -1 1 405.270 2.449 20 5 HEBDMM Cc1cc(C)[nH]c(=N[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)n1 ZINC000768498127 1080593059 /nfs/dbraw/zinc/59/30/59/1080593059.db2.gz UZQYKRNUOSCYEI-UHFFFAOYSA-N -1 1 402.230 2.070 20 5 HEBDMM CSCC[C@H]([N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)c1nnc2ccccn21 ZINC000768800081 1080777763 /nfs/dbraw/zinc/77/77/63/1080777763.db2.gz XDMQUTFUZVCHQC-NSHDSACASA-N -1 1 413.506 2.472 20 5 HEBDMM COC(=O)CCCOc1ccc(C[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768836759 1080818780 /nfs/dbraw/zinc/81/87/80/1080818780.db2.gz XXVUXHWJZYXOLV-UHFFFAOYSA-N -1 1 414.461 2.467 20 5 HEBDMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(-n3nnnc3C3CC3)ccc2F)cs1 ZINC000768861021 1080842900 /nfs/dbraw/zinc/84/29/00/1080842900.db2.gz FNZAOAVXMGEFNR-UHFFFAOYSA-N -1 1 410.412 2.449 20 5 HEBDMM CC(C)([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)NCC1CCCCC1 ZINC000769927069 1078661918 /nfs/dbraw/zinc/66/19/18/1078661918.db2.gz SCIOSZUOYHIIMB-UHFFFAOYSA-N -1 1 401.460 2.487 20 5 HEBDMM CN(C(=O)c1ccncc1)c1ccc(CNC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)cc1 ZINC000770512656 1078872376 /nfs/dbraw/zinc/87/23/76/1078872376.db2.gz MYOFSVAMGWUOOZ-UHFFFAOYSA-N -1 1 407.386 2.297 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-][C@@H]1CCCCC12OCCO2 ZINC000766837231 1079425555 /nfs/dbraw/zinc/42/55/55/1079425555.db2.gz ZYKRGGBTANDNPA-CYBMUJFWSA-N -1 1 421.269 2.321 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-][C@H]1CCCCC12OCCO2 ZINC000766837232 1079425449 /nfs/dbraw/zinc/42/54/49/1079425449.db2.gz ZYKRGGBTANDNPA-ZDUSSCGKSA-N -1 1 421.269 2.321 20 5 HEBDMM COC(=O)[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(C)(C)C ZINC000739987058 1076090499 /nfs/dbraw/zinc/09/04/99/1076090499.db2.gz COSJFLPALJZCLE-LLVKDONJSA-N -1 1 409.258 2.223 20 5 HEBDMM CC(C)(C)OC(=O)N1CCC[C@@H](CC[N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])C1 ZINC000742294511 1076820381 /nfs/dbraw/zinc/82/03/81/1076820381.db2.gz URQTXVCAXMVMHF-ZDUSSCGKSA-N -1 1 414.484 2.305 20 5 HEBDMM C[C@@H]1CN(C(=O)Cn2cc([N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cn2)C[C@H](C)O1 ZINC000742413839 1076836083 /nfs/dbraw/zinc/83/60/83/1076836083.db2.gz KWYGMASLYGMXDQ-TXEJJXNPSA-N -1 1 404.383 2.079 20 5 HEBDMM C[C@@H]1CN(c2ccc(C[N-]S(=O)(=O)c3csc([N+](=O)[O-])c3)cn2)C[C@H](C)O1 ZINC000768804295 1080781182 /nfs/dbraw/zinc/78/11/82/1080781182.db2.gz CPSQTJUEXXAFJP-TXEJJXNPSA-N -1 1 412.493 2.143 20 5 HEBDMM CC(C)(C)OC(=O)N1CC([N-]S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)C1 ZINC000786978350 1080935226 /nfs/dbraw/zinc/93/52/26/1080935226.db2.gz KPECUGXAXFDRJB-UHFFFAOYSA-N -1 1 409.823 2.285 20 5 HEBDMM CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000769193395 1080968575 /nfs/dbraw/zinc/96/85/75/1080968575.db2.gz ZAXMZHAIZXFTNY-AWEZNQCLSA-N -1 1 422.482 2.153 20 5 HEBDMM CC(C)(C)OC(=O)NCCCOC1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1 ZINC000770598143 1078901731 /nfs/dbraw/zinc/90/17/31/1078901731.db2.gz UTAPSFRKVMACQN-UHFFFAOYSA-N -1 1 424.454 2.231 20 5 HEBDMM CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)cc1F ZINC000771148406 1079161249 /nfs/dbraw/zinc/16/12/49/1079161249.db2.gz LVYZCKPZDHQNCJ-UHFFFAOYSA-N -1 1 407.376 2.045 20 5 HEBDMM O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc([O-])c(Cl)c3)CC2)cc1 ZINC000768156492 1080375354 /nfs/dbraw/zinc/37/53/54/1080375354.db2.gz LGQWTNPGIUYBLT-UHFFFAOYSA-N -1 1 411.867 2.460 20 5 HEBDMM Cc1ccc([C@@H](CN2CCOCC2)[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768802787 1080780738 /nfs/dbraw/zinc/78/07/38/1080780738.db2.gz DYXFPIYJWGWWDN-MRXNPFEDSA-N -1 1 411.505 2.317 20 5 HEBDMM CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000769193396 1080968903 /nfs/dbraw/zinc/96/89/03/1080968903.db2.gz ZAXMZHAIZXFTNY-CQSZACIVSA-N -1 1 422.482 2.153 20 5 HEBDMM C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000741260429 1076448407 /nfs/dbraw/zinc/44/84/07/1076448407.db2.gz UTBLLMWPSIZVAT-YOEHRIQHSA-N -1 1 423.466 2.302 20 5 HEBDMM CO[C@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(F)(F)F ZINC000742297724 1076821529 /nfs/dbraw/zinc/82/15/29/1076821529.db2.gz UZDXJWOXMXFJBL-SECBINFHSA-N -1 1 407.164 2.213 20 5 HEBDMM CCC(CC)([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)OC ZINC000742338140 1076825977 /nfs/dbraw/zinc/82/59/77/1076825977.db2.gz LIEFWJKVYLWBJY-UHFFFAOYSA-N -1 1 409.258 2.367 20 5 HEBDMM O=C1C[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CN1[C@@H]1C[C@H]1c1ccccc1 ZINC000742343513 1076831464 /nfs/dbraw/zinc/83/14/64/1076831464.db2.gz AHKTYZVDRVUVSO-OFQRWUPVSA-N -1 1 419.434 2.169 20 5 HEBDMM COC(=O)COc1ccc([C@H](C)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1 ZINC000767251443 1079778614 /nfs/dbraw/zinc/77/86/14/1079778614.db2.gz RJTKLJDJULLODD-NSHDSACASA-N -1 1 412.395 2.325 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2cccc(Cn3cccnc3=O)c2)cc([N+](=O)[O-])c1F ZINC000768265924 1080450132 /nfs/dbraw/zinc/45/01/32/1080450132.db2.gz IWDKJZMTYBDIBX-UHFFFAOYSA-N -1 1 418.406 2.448 20 5 HEBDMM CSCC[C@@H]([N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)c1nnc2ccccn21 ZINC000768800080 1080777812 /nfs/dbraw/zinc/77/78/12/1080777812.db2.gz XDMQUTFUZVCHQC-LLVKDONJSA-N -1 1 413.506 2.472 20 5 HEBDMM O=C([O-])C1(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CCC1 ZINC000537364462 939265352 /nfs/dbraw/zinc/26/53/52/939265352.db2.gz UYTKUPSUBYWDIC-UHFFFAOYSA-N -1 1 419.415 2.133 20 5 HEBDMM O=C(N[C@@H](c1nn[n-]n1)c1ccc(Cl)c(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000769656597 1078493589 /nfs/dbraw/zinc/49/35/89/1078493589.db2.gz IBYPAIZBBAPWDT-CYBMUJFWSA-N -1 1 421.732 2.328 20 5 HEBDMM O=C(N[C@H](c1nn[n-]n1)c1ccc(Cl)c(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000769656599 1078493856 /nfs/dbraw/zinc/49/38/56/1078493856.db2.gz IBYPAIZBBAPWDT-ZDUSSCGKSA-N -1 1 421.732 2.328 20 5 HEBDMM C[C@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000742287411 1076817111 /nfs/dbraw/zinc/81/71/11/1076817111.db2.gz FPLHMYZAAZGUMU-STQMWFEESA-N -1 1 414.484 2.304 20 5 HEBDMM CC(C)(C)OC(=O)NC1(C[N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CCCCC1 ZINC000742288683 1076817440 /nfs/dbraw/zinc/81/74/40/1076817440.db2.gz UZODNCCQQSIUPJ-UHFFFAOYSA-N -1 1 414.484 2.496 20 5 HEBDMM CCOC(=O)[C@H](C[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])Cc1ccccc1 ZINC000742634452 1076859603 /nfs/dbraw/zinc/85/96/03/1076859603.db2.gz BSVGEYPARIXCSD-AWEZNQCLSA-N -1 1 410.423 2.434 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000745026730 1077709155 /nfs/dbraw/zinc/70/91/55/1077709155.db2.gz DEJYJGKFMCCBLG-OAHLLOKOSA-N -1 1 416.386 2.487 20 5 HEBDMM Cc1oc(CNS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])cc1C(=O)[O-] ZINC000798411108 1079608897 /nfs/dbraw/zinc/60/88/97/1079608897.db2.gz MVXVVSMVUNVCIB-UHFFFAOYSA-N -1 1 419.209 2.435 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc3nc4n(c(=O)c3c2)CCC4)cc([N+](=O)[O-])c1F ZINC000768267625 1080450714 /nfs/dbraw/zinc/45/07/14/1080450714.db2.gz VVNWRNSLWJEJCO-UHFFFAOYSA-N -1 1 418.406 2.499 20 5 HEBDMM COC(=O)C[C@H]([N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000768797036 1080802740 /nfs/dbraw/zinc/80/27/40/1080802740.db2.gz JWGGMUKHFRGDEZ-ZDUSSCGKSA-N -1 1 400.434 2.248 20 5 HEBDMM COC(=O)C[C@@H]([N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000768797027 1080802767 /nfs/dbraw/zinc/80/27/67/1080802767.db2.gz JWGGMUKHFRGDEZ-CYBMUJFWSA-N -1 1 400.434 2.248 20 5 HEBDMM O=C(COC(=O)COc1ccc([N+](=O)[O-])c2cccnc12)[N-]C(=O)c1ccccc1 ZINC000786783872 1080821227 /nfs/dbraw/zinc/82/12/27/1080821227.db2.gz YBHPGFXNILTNEU-UHFFFAOYSA-N -1 1 409.354 2.022 20 5 HEBDMM CCOC(CC[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])OCC ZINC000786896736 1080874037 /nfs/dbraw/zinc/87/40/37/1080874037.db2.gz CLKRRLCWQAYULU-UHFFFAOYSA-N -1 1 411.274 2.425 20 5 HEBDMM O=C(COC(=O)c1cc([O-])cc([N+](=O)[O-])c1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000769048663 1080894462 /nfs/dbraw/zinc/89/44/62/1080894462.db2.gz LUNPGMUBJPJPTF-UHFFFAOYSA-N -1 1 417.765 2.330 20 5 HEBDMM CC1(C)[C@H]([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])[C@H]2CCO[C@H]21 ZINC000741258388 1076447060 /nfs/dbraw/zinc/44/70/60/1076447060.db2.gz AFNNTBMHEAGVRK-OASPWFOLSA-N -1 1 405.270 2.449 20 5 HEBDMM Cn1cc(C(C)(C)[N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])cn1 ZINC000742306657 1076813696 /nfs/dbraw/zinc/81/36/96/1076813696.db2.gz INXBOUASBBGYPQ-UHFFFAOYSA-N -1 1 403.258 2.304 20 5 HEBDMM Cn1cc([C@@H](O)CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cn1 ZINC000742413842 1076836136 /nfs/dbraw/zinc/83/61/36/1076836136.db2.gz KXFUPTLJWRGSSI-SFHVURJKSA-N -1 1 417.447 2.275 20 5 HEBDMM O=C(OC1CCCC1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000767853788 1080176419 /nfs/dbraw/zinc/17/64/19/1080176419.db2.gz YYVVFYPBDUJERL-INIZCTEOSA-N -1 1 419.459 2.365 20 5 HEBDMM COC(=O)c1ccc(CNC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)c(Br)c1 ZINC000785849763 1080280495 /nfs/dbraw/zinc/28/04/95/1080280495.db2.gz PPDVCMBKYUXHLM-UHFFFAOYSA-N -1 1 410.180 2.175 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(-n3ccc(C(N)=O)n3)cc2)cc([N+](=O)[O-])c1F ZINC000768270787 1080452298 /nfs/dbraw/zinc/45/22/98/1080452298.db2.gz ZUMYHXILVPOOAI-UHFFFAOYSA-N -1 1 419.394 2.128 20 5 HEBDMM CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C[C@@H]21 ZINC000770721418 1078947982 /nfs/dbraw/zinc/94/79/82/1078947982.db2.gz NZIQHXUZMNVPHB-FPMFFAJLSA-N -1 1 406.439 2.461 20 5 HEBDMM CS(=O)(=O)c1cc(C(=O)Nc2nc(Br)ccc2[O-])cc([N+](=O)[O-])c1 ZINC000771574495 1079377589 /nfs/dbraw/zinc/37/75/89/1079377589.db2.gz LNQCBCLCUOUEQY-UHFFFAOYSA-N -1 1 416.209 2.114 20 5 HEBDMM COC(=O)CCCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)s1 ZINC000739667773 1076070317 /nfs/dbraw/zinc/07/03/17/1076070317.db2.gz UCTNIBSYZBASNA-UHFFFAOYSA-N -1 1 409.380 2.411 20 5 HEBDMM C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@H]1CN(Cc2ccccc2)CCO1 ZINC000741260428 1076448355 /nfs/dbraw/zinc/44/83/55/1076448355.db2.gz UTBLLMWPSIZVAT-WMLDXEAASA-N -1 1 423.466 2.302 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742321311 1076823400 /nfs/dbraw/zinc/82/34/00/1076823400.db2.gz PKXUCPNVGRBWOI-QWHCGFSZSA-N -1 1 414.484 2.352 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1 ZINC000744559957 1077469398 /nfs/dbraw/zinc/46/93/98/1077469398.db2.gz KHRFQLFLERADJA-UHFFFAOYSA-N -1 1 418.427 2.480 20 5 HEBDMM O=C(Cn1nc(C2CC2)cc(C(F)(F)F)c1=O)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000768330766 1080490422 /nfs/dbraw/zinc/49/04/22/1080490422.db2.gz RBCOXVFHOVAHKG-UHFFFAOYSA-N -1 1 410.308 2.004 20 5 HEBDMM O=C(OCCn1cc([N+](=O)[O-])cn1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000786490387 1080625082 /nfs/dbraw/zinc/62/50/82/1080625082.db2.gz NNCIMKUKYAOTKM-UHFFFAOYSA-N -1 1 416.415 2.449 20 5 HEBDMM COc1cccc([C@@H]([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000768796479 1080801682 /nfs/dbraw/zinc/80/16/82/1080801682.db2.gz JATSNNVTBSOXED-OAHLLOKOSA-N -1 1 408.461 2.466 20 5 HEBDMM C[C@@H](OC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000769045690 1080893569 /nfs/dbraw/zinc/89/35/69/1080893569.db2.gz CTMWOYBCJSGTGO-CYBMUJFWSA-N -1 1 415.402 2.321 20 5 HEBDMM O=C(c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000769187391 1080997920 /nfs/dbraw/zinc/99/79/20/1080997920.db2.gz BZGSJJTXISTXHJ-MRXNPFEDSA-N -1 1 412.431 2.473 20 5 HEBDMM COC(=O)[C@@H]([N-]C(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(O)c1 ZINC000771562197 1079385872 /nfs/dbraw/zinc/38/58/72/1079385872.db2.gz MJLNHMSPONXCNZ-HNNXBMFYSA-N -1 1 410.329 2.431 20 5 HEBDMM CN(C)c1nc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cs1 ZINC000747290442 1079578906 /nfs/dbraw/zinc/57/89/06/1079578906.db2.gz HARKIUMQOQGRLS-UHFFFAOYSA-N -1 1 421.298 2.358 20 5 HEBDMM Cc1cc(C)[nH]c(=N[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)n1 ZINC000746591637 1080702805 /nfs/dbraw/zinc/70/28/05/1080702805.db2.gz NYGYYBUUXVZAJX-UHFFFAOYSA-N -1 1 402.230 2.070 20 5 HEBDMM O=C(COc1ccc([N+](=O)[O-])c2cccnc12)OCCC[N-]C(=O)C(F)(F)F ZINC000786782691 1080821299 /nfs/dbraw/zinc/82/12/99/1080821299.db2.gz JCAUFYGHPCQMFO-UHFFFAOYSA-N -1 1 401.297 2.134 20 5 HEBDMM C[C@H](OC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000769045704 1080893564 /nfs/dbraw/zinc/89/35/64/1080893564.db2.gz DAFOSXMWIBVURG-JTQLQIEISA-N -1 1 408.388 2.100 20 5 HEBDMM CCCCCCn1cc(S(=O)(=O)[N-][C@@H](C)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O ZINC000769635883 1081154969 /nfs/dbraw/zinc/15/49/69/1081154969.db2.gz LCBUDOYUICHFEI-ZDUSSCGKSA-N -1 1 424.479 2.477 20 5 HEBDMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccnc2Br)c([N+](=O)[O-])c1 ZINC000769854196 1078576296 /nfs/dbraw/zinc/57/62/96/1078576296.db2.gz LLGOJXVEOVIAKN-UHFFFAOYSA-N -1 1 403.170 2.461 20 5 HEBDMM COC(=O)c1ccc(S(=O)(=O)[N-]c2cccnc2Br)c([N+](=O)[O-])c1 ZINC000769857795 1078582571 /nfs/dbraw/zinc/58/25/71/1078582571.db2.gz VUDAUNIIRNDVIV-UHFFFAOYSA-N -1 1 416.209 2.340 20 5 HEBDMM CCn1cc(S(=O)(=O)[N-]C[C@@H](O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])n1 ZINC000766568889 1079104814 /nfs/dbraw/zinc/10/48/14/1079104814.db2.gz WTUWVGYRODPREJ-QGZVFWFLSA-N -1 1 416.459 2.490 20 5 HEBDMM CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cccnc2[N+](=O)[O-])cc1 ZINC000738342752 1075984881 /nfs/dbraw/zinc/98/48/81/1075984881.db2.gz GLAVBGIZOUVAMT-UHFFFAOYSA-N -1 1 415.449 2.299 20 5 HEBDMM Cc1cc(N2CCC[C@H]([N-]S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])C2)n(C)n1 ZINC000767600542 1079999257 /nfs/dbraw/zinc/99/92/57/1079999257.db2.gz MHSGURCIAHNEOB-ZDUSSCGKSA-N -1 1 413.887 2.237 20 5 HEBDMM NC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c(F)c1 ZINC000768502636 1080595855 /nfs/dbraw/zinc/59/58/55/1080595855.db2.gz DUOMSGWRIYJSNU-UHFFFAOYSA-N -1 1 418.200 2.396 20 5 HEBDMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(N3CCCS3(=O)=O)ccc2F)cs1 ZINC000768879839 1080829517 /nfs/dbraw/zinc/82/95/17/1080829517.db2.gz ABNLUDYCQSYJGU-UHFFFAOYSA-N -1 1 421.453 2.136 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-][C@@H](CCO)c1ccco1 ZINC000768898804 1080838871 /nfs/dbraw/zinc/83/88/71/1080838871.db2.gz GBJHZKAQINDCLX-JTQLQIEISA-N -1 1 405.226 2.352 20 5 HEBDMM COc1cccc(C(=O)OCC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)c1[N+](=O)[O-] ZINC000769602478 1081165999 /nfs/dbraw/zinc/16/59/99/1081165999.db2.gz WRWCREIXVKHJFO-UHFFFAOYSA-N -1 1 424.312 2.318 20 5 HEBDMM CCn1cc(S(=O)(=O)[N-]C[C@H](O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])n1 ZINC000766568888 1079104330 /nfs/dbraw/zinc/10/43/30/1079104330.db2.gz WTUWVGYRODPREJ-KRWDZBQOSA-N -1 1 416.459 2.490 20 5 HEBDMM Cc1ccoc1C(=O)NCCC[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000738408578 1075994843 /nfs/dbraw/zinc/99/48/43/1075994843.db2.gz KFMAWTCONFRRGC-UHFFFAOYSA-N -1 1 401.828 2.248 20 5 HEBDMM CC(C)(CC(=O)[O-])NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000767037920 1079623455 /nfs/dbraw/zinc/62/34/55/1079623455.db2.gz DDQLMLJACDMGKY-UHFFFAOYSA-N -1 1 421.431 2.379 20 5 HEBDMM Cc1cc([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])cn(C)c1=O ZINC000767717244 1080049785 /nfs/dbraw/zinc/04/97/85/1080049785.db2.gz VHYYJSRTIAPOJQ-UHFFFAOYSA-N -1 1 402.226 2.165 20 5 HEBDMM COC(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)c(Br)c1 ZINC000786009358 1080372770 /nfs/dbraw/zinc/37/27/70/1080372770.db2.gz WLYROOUMMHGKPD-UHFFFAOYSA-N -1 1 410.180 2.175 20 5 HEBDMM NC(=O)c1ccc(F)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1 ZINC000768506288 1080596566 /nfs/dbraw/zinc/59/65/66/1080596566.db2.gz YLSKWPQIHSXLAK-UHFFFAOYSA-N -1 1 418.200 2.396 20 5 HEBDMM CCOC(=O)CN(C(=O)COC(=O)c1cc([O-])cc([N+](=O)[O-])c1)c1ccccc1 ZINC000769047860 1080893940 /nfs/dbraw/zinc/89/39/40/1080893940.db2.gz PRGBDQKAPSXFJY-UHFFFAOYSA-N -1 1 402.359 2.054 20 5 HEBDMM CO[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)C(F)(F)F ZINC000746663825 1081077028 /nfs/dbraw/zinc/07/70/28/1081077028.db2.gz AGFBXRIMEPJEPV-SECBINFHSA-N -1 1 407.164 2.213 20 5 HEBDMM CCCCCCn1cc(S(=O)(=O)[N-][C@H](C)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O ZINC000769635881 1081155272 /nfs/dbraw/zinc/15/52/72/1081155272.db2.gz LCBUDOYUICHFEI-CYBMUJFWSA-N -1 1 424.479 2.477 20 5 HEBDMM Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-n2ncn(C)c2=O)cc1 ZINC000770643553 1078911710 /nfs/dbraw/zinc/91/17/10/1078911710.db2.gz IQMDJAFQIGNFEF-UHFFFAOYSA-N -1 1 423.838 2.242 20 5 HEBDMM Cc1nc(C(C)(C)[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)no1 ZINC000742287898 1076816941 /nfs/dbraw/zinc/81/69/41/1076816941.db2.gz MPEFFIBUAQZPRW-UHFFFAOYSA-N -1 1 405.230 2.262 20 5 HEBDMM C[C@@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000742287409 1076817060 /nfs/dbraw/zinc/81/70/60/1076817060.db2.gz FPLHMYZAAZGUMU-OLZOCXBDSA-N -1 1 414.484 2.304 20 5 HEBDMM CC(C)N(CCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC000742290514 1076818547 /nfs/dbraw/zinc/81/85/47/1076818547.db2.gz MFIYNLOZGICMKZ-UHFFFAOYSA-N -1 1 402.473 2.304 20 5 HEBDMM CC(C)(C)OC(=O)N1CCCC[C@H]([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])C1 ZINC000742297087 1076820924 /nfs/dbraw/zinc/82/09/24/1076820924.db2.gz NXLVMPHMUWXDIA-LBPRGKRZSA-N -1 1 400.457 2.058 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(CCS(C)(=O)=O)cc2)cc([N+](=O)[O-])c1F ZINC000768286196 1080459286 /nfs/dbraw/zinc/45/92/86/1080459286.db2.gz XROOHHAUMPYTBX-UHFFFAOYSA-N -1 1 416.452 2.430 20 5 HEBDMM O=C(Nc1ccc([O-])c(C(=O)NCCn2cc([N+](=O)[O-])cn2)c1)OCC(F)(F)F ZINC000770036209 1078698830 /nfs/dbraw/zinc/69/88/30/1078698830.db2.gz KHGRYZVERMVBRD-UHFFFAOYSA-N -1 1 417.300 2.038 20 5 HEBDMM C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@H]1CN(Cc2ccccc2)CCO1 ZINC000741260427 1076448383 /nfs/dbraw/zinc/44/83/83/1076448383.db2.gz UTBLLMWPSIZVAT-RHSMWYFYSA-N -1 1 423.466 2.302 20 5 HEBDMM CC(C)(C)OC(=O)N1CCCC[C@@H]([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])C1 ZINC000742297085 1076820879 /nfs/dbraw/zinc/82/08/79/1076820879.db2.gz NXLVMPHMUWXDIA-GFCCVEGCSA-N -1 1 400.457 2.058 20 5 HEBDMM C[C@H]1CN(C(=O)Cn2cc([N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cn2)C[C@H](C)O1 ZINC000742413838 1076835900 /nfs/dbraw/zinc/83/59/00/1076835900.db2.gz KWYGMASLYGMXDQ-RYUDHWBXSA-N -1 1 404.383 2.079 20 5 HEBDMM COC(=O)COc1ccc([C@@H](C)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1 ZINC000767251441 1079778570 /nfs/dbraw/zinc/77/85/70/1079778570.db2.gz RJTKLJDJULLODD-LLVKDONJSA-N -1 1 412.395 2.325 20 5 HEBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]C[C@H](CO)Cc1cc(F)c(F)c(F)c1 ZINC000767562766 1079972692 /nfs/dbraw/zinc/97/26/92/1079972692.db2.gz SQRFUIGWHKCFMK-SNVBAGLBSA-N -1 1 422.356 2.281 20 5 HEBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]C[C@@H](CO)Cc1cc(F)c(F)c(F)c1 ZINC000767562765 1079972843 /nfs/dbraw/zinc/97/28/43/1079972843.db2.gz SQRFUIGWHKCFMK-JTQLQIEISA-N -1 1 422.356 2.281 20 5 HEBDMM O=C([O-])c1coc(CNS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])c1 ZINC000785704153 1080213564 /nfs/dbraw/zinc/21/35/64/1080213564.db2.gz JQBFGRNXGRCXGP-UHFFFAOYSA-N -1 1 405.182 2.127 20 5 HEBDMM Cc1nnnn1-c1cc([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)ccc1F ZINC000768272742 1080454570 /nfs/dbraw/zinc/45/45/70/1080454570.db2.gz TXHDFQGLFZHKHE-UHFFFAOYSA-N -1 1 410.362 2.266 20 5 HEBDMM CC(C)[C@H]([N-]S(=O)(=O)c1ccc(N2CCOC2=O)c([N+](=O)[O-])c1)C(F)(F)F ZINC000786892507 1080871577 /nfs/dbraw/zinc/87/15/77/1080871577.db2.gz VUFBJMQIBXSAHG-LBPRGKRZSA-N -1 1 411.358 2.417 20 5 HEBDMM O=C(COC(=O)c1cc(Br)cc([N+](=O)[O-])c1)[N-]C(=O)c1ccccc1 ZINC000770158118 1078758684 /nfs/dbraw/zinc/75/86/84/1078758684.db2.gz SWVPFLCPLHKMMF-UHFFFAOYSA-N -1 1 407.176 2.471 20 5 HEBDMM CCNC(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc21 ZINC000743263245 1077017740 /nfs/dbraw/zinc/01/77/40/1077017740.db2.gz AQTUZZOYBTXOKQ-UHFFFAOYSA-N -1 1 420.447 2.496 20 5 HEBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cnn(C)n3)cc2)cc1[N+](=O)[O-] ZINC000785687029 1080163676 /nfs/dbraw/zinc/16/36/76/1080163676.db2.gz PACAGTRVFJKTBK-UHFFFAOYSA-N -1 1 416.419 2.085 20 5 HEBDMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=c2[nH]cccc2[N+](=O)[O-])c(C(F)(F)F)c1 ZINC000746598877 1080756499 /nfs/dbraw/zinc/75/64/99/1080756499.db2.gz NBFREAKXCWVRCO-UHFFFAOYSA-N -1 1 407.286 2.222 20 5 HEBDMM CC(=O)N1CCc2c1cccc2NS(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000768886792 1080833467 /nfs/dbraw/zinc/83/34/67/1080833467.db2.gz NCWINJBCDKXKTQ-UHFFFAOYSA-N -1 1 405.388 2.003 20 5 HEBDMM CCOC(CC[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])OCC ZINC000786898637 1080874736 /nfs/dbraw/zinc/87/47/36/1080874736.db2.gz LBHIWJZXAAYELO-UHFFFAOYSA-N -1 1 411.274 2.425 20 5 HEBDMM COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc([O-])cc([N+](=O)[O-])c2)cc1OC ZINC000769047674 1080894205 /nfs/dbraw/zinc/89/42/05/1080894205.db2.gz JYXIYGRCJJHYDZ-LLVKDONJSA-N -1 1 404.375 2.179 20 5 HEBDMM C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000770504705 1078870157 /nfs/dbraw/zinc/87/01/57/1078870157.db2.gz RPQCCXGCWVHMJC-MFKMUULPSA-N -1 1 410.427 2.186 20 5 HEBDMM C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cc(F)ccc1N1CCC(O)CC1 ZINC000770611450 1078916446 /nfs/dbraw/zinc/91/64/46/1078916446.db2.gz LZVCKLIQSAAPOG-NSHDSACASA-N -1 1 404.398 2.287 20 5 HEBDMM CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C[C@H]21 ZINC000770721424 1078948585 /nfs/dbraw/zinc/94/85/85/1078948585.db2.gz NZIQHXUZMNVPHB-MRVWCRGKSA-N -1 1 406.439 2.461 20 5 HEBDMM COc1ccc(C(=O)[N-]C(=O)COC(=O)C(C)(C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000740390160 1076159906 /nfs/dbraw/zinc/15/99/06/1076159906.db2.gz AVQJLXUIUDOVND-UHFFFAOYSA-N -1 1 400.387 2.381 20 5 HEBDMM O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(=O)oc3cc([O-])ccc23)CC1 ZINC000740886224 1076285432 /nfs/dbraw/zinc/28/54/32/1076285432.db2.gz FHQNZJNFJGGEAQ-UHFFFAOYSA-N -1 1 409.398 2.365 20 5 HEBDMM C[C@H](C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])CC1(C)OCCO1 ZINC000741251237 1076421009 /nfs/dbraw/zinc/42/10/09/1076421009.db2.gz JGAJYNRLAKQJBZ-JTQLQIEISA-N -1 1 423.285 2.425 20 5 HEBDMM CCOC(=O)[C@@H](C[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])Cc1ccccc1 ZINC000742634453 1076859641 /nfs/dbraw/zinc/85/96/41/1076859641.db2.gz BSVGEYPARIXCSD-CQSZACIVSA-N -1 1 410.423 2.434 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2cccc(N3C(=O)CN(C)C3=O)c2)cc([N+](=O)[O-])c1F ZINC000768267213 1080451561 /nfs/dbraw/zinc/45/15/61/1080451561.db2.gz OIWCXKFMTDYLBX-UHFFFAOYSA-N -1 1 422.394 2.242 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-][C@H](CCO)c1ccco1 ZINC000768898805 1080838845 /nfs/dbraw/zinc/83/88/45/1080838845.db2.gz GBJHZKAQINDCLX-SNVBAGLBSA-N -1 1 405.226 2.352 20 5 HEBDMM CCOC(=O)c1csc(CC[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1 ZINC000786873335 1080864046 /nfs/dbraw/zinc/86/40/46/1080864046.db2.gz CVQAPZSHZSJNQZ-UHFFFAOYSA-N -1 1 419.868 2.402 20 5 HEBDMM O=C1[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1c1ccc(Cl)cc1 ZINC000739976012 1076089651 /nfs/dbraw/zinc/08/96/51/1076089651.db2.gz JBPYJFCSOVIHHL-CYBMUJFWSA-N -1 1 413.814 2.471 20 5 HEBDMM O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Br)[N-]C(=O)c1ccccc1 ZINC000740409553 1076165798 /nfs/dbraw/zinc/16/57/98/1076165798.db2.gz DUNJVKFVTFFQIR-UHFFFAOYSA-N -1 1 407.176 2.471 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742321309 1076823457 /nfs/dbraw/zinc/82/34/57/1076823457.db2.gz PKXUCPNVGRBWOI-OLZOCXBDSA-N -1 1 414.484 2.352 20 5 HEBDMM COc1ccc(OCCOC(=O)c2sccc2[N-]S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000744796261 1077596342 /nfs/dbraw/zinc/59/63/42/1077596342.db2.gz RZMDVLLGEZYGPK-UHFFFAOYSA-N -1 1 416.433 2.272 20 5 HEBDMM COc1ccc(OCCOC(=O)Cc2c(C)nc3cc(=O)[n-]n3c2C)c([N+](=O)[O-])c1 ZINC000744954465 1077676176 /nfs/dbraw/zinc/67/61/76/1077676176.db2.gz OVLLDWJXWDFWGY-UHFFFAOYSA-N -1 1 416.390 2.133 20 5 HEBDMM O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3ccc([O-])c(Cl)c3)CC2)c1 ZINC000768158058 1080376954 /nfs/dbraw/zinc/37/69/54/1080376954.db2.gz WLTAVKRBNMPVJY-UHFFFAOYSA-N -1 1 411.867 2.460 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(CS(C)(=O)=O)cc2)cc([N+](=O)[O-])c1F ZINC000768274367 1080455422 /nfs/dbraw/zinc/45/54/22/1080455422.db2.gz RBIUBWJMCDGHIU-UHFFFAOYSA-N -1 1 402.425 2.388 20 5 HEBDMM O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000770105492 1078727488 /nfs/dbraw/zinc/72/74/88/1078727488.db2.gz SHUZGNBBLMKQFY-UHFFFAOYSA-N -1 1 415.284 2.464 20 5 HEBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@H]1CCCCC12OCCO2 ZINC000746472509 1079027805 /nfs/dbraw/zinc/02/78/05/1079027805.db2.gz OFFXXGWPFBJWPY-ZDUSSCGKSA-N -1 1 421.269 2.321 20 5 HEBDMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]CCS(=O)(=O)Cc1ccccc1 ZINC000739949464 1076095902 /nfs/dbraw/zinc/09/59/02/1076095902.db2.gz JBPIRHHXZYEMBM-UHFFFAOYSA-N -1 1 418.880 2.142 20 5 HEBDMM CC(C)(C)OC(=O)NCC1([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CCCC1 ZINC000742294106 1076819446 /nfs/dbraw/zinc/81/94/46/1076819446.db2.gz WCLAWFHDTYAXFF-UHFFFAOYSA-N -1 1 400.457 2.106 20 5 HEBDMM CC(C)C[C@@H](CNC(=O)OC(C)(C)C)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742295028 1076820019 /nfs/dbraw/zinc/82/00/19/1076820019.db2.gz PMLPBUALTLGWNF-LBPRGKRZSA-N -1 1 402.473 2.208 20 5 HEBDMM C[C@H](CN1CCN(c2ccccc2)CC1)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000742302120 1076822847 /nfs/dbraw/zinc/82/28/47/1076822847.db2.gz GPKMRHQOSMITIW-OAHLLOKOSA-N -1 1 422.482 2.223 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1 ZINC000744456509 1077399846 /nfs/dbraw/zinc/39/98/46/1077399846.db2.gz GHMWPJITJNPARG-UHFFFAOYSA-N -1 1 407.400 2.306 20 5 HEBDMM Cc1cc(N2CCC[C@@H]([N-]S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])C2)n(C)n1 ZINC000767600541 1079998996 /nfs/dbraw/zinc/99/89/96/1079998996.db2.gz MHSGURCIAHNEOB-CYBMUJFWSA-N -1 1 413.887 2.237 20 5 HEBDMM CNC(=O)CCOc1ccc([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)cc1 ZINC000768272562 1080454329 /nfs/dbraw/zinc/45/43/29/1080454329.db2.gz RTXKHABUDVPZSB-UHFFFAOYSA-N -1 1 411.411 2.358 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C[C@H]3CC(=O)NC3=O)cc2)cc([N+](=O)[O-])c1F ZINC000768277862 1080481942 /nfs/dbraw/zinc/48/19/42/1080481942.db2.gz AWCWPLDPMIIXNN-LBPRGKRZSA-N -1 1 421.406 2.048 20 5 HEBDMM C[C@@H](OC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000769045707 1080893603 /nfs/dbraw/zinc/89/36/03/1080893603.db2.gz DAFOSXMWIBVURG-SNVBAGLBSA-N -1 1 408.388 2.100 20 5 HEBDMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2cc([N+](=O)[O-])ccc2N)c1 ZINC000746321323 1078858411 /nfs/dbraw/zinc/85/84/11/1078858411.db2.gz BYZNNOCWEPEIGT-UHFFFAOYSA-N -1 1 408.436 2.165 20 5 HEBDMM C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000770504699 1078869883 /nfs/dbraw/zinc/86/98/83/1078869883.db2.gz RPQCCXGCWVHMJC-GWCFXTLKSA-N -1 1 410.427 2.186 20 5 HEBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](CO)C3CC3)cc2)cc1[N+](=O)[O-] ZINC000771002383 1079100442 /nfs/dbraw/zinc/10/04/42/1079100442.db2.gz KNMCHUVZCDAHPO-QGZVFWFLSA-N -1 1 419.459 2.205 20 5 HEBDMM CC(C)c1[nH]nc(C(=O)[N-]n2cnc3sc4c(c3c2=O)CCCC4)c1[N+](=O)[O-] ZINC000771244900 1079225598 /nfs/dbraw/zinc/22/55/98/1079225598.db2.gz XUSBUAISZDDBLX-UHFFFAOYSA-N -1 1 402.436 2.475 20 5 HEBDMM COC(=O)CCCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1 ZINC000739667829 1076070357 /nfs/dbraw/zinc/07/03/57/1076070357.db2.gz VNHDZABBJHLVTB-UHFFFAOYSA-N -1 1 409.380 2.411 20 5 HEBDMM O=C1C[C@@H](Cc2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)C(=O)N1 ZINC000739675216 1076071391 /nfs/dbraw/zinc/07/13/91/1076071391.db2.gz YZXSCVRBAKXALJ-LLVKDONJSA-N -1 1 423.834 2.254 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C1CCCC1 ZINC000767602292 1079999879 /nfs/dbraw/zinc/99/98/79/1079999879.db2.gz DPTAOVFCISXOBW-CYBMUJFWSA-N -1 1 414.484 2.352 20 5 HEBDMM C[C@@H]1CN(c2ccc(C[N-]S(=O)(=O)c3csc([N+](=O)[O-])c3)cn2)C[C@@H](C)O1 ZINC000768804296 1080781236 /nfs/dbraw/zinc/78/12/36/1080781236.db2.gz CPSQTJUEXXAFJP-VXGBXAGGSA-N -1 1 412.493 2.143 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-][C@H](CO)c1ccsc1 ZINC000770277338 1078804546 /nfs/dbraw/zinc/80/45/46/1078804546.db2.gz VVZGRDMZZWNYCP-SNVBAGLBSA-N -1 1 407.267 2.431 20 5 HEBDMM C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000741260426 1076448347 /nfs/dbraw/zinc/44/83/47/1076448347.db2.gz UTBLLMWPSIZVAT-PBHICJAKSA-N -1 1 423.466 2.302 20 5 HEBDMM CC(C)(C)OC(=O)CC[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000742302957 1076812416 /nfs/dbraw/zinc/81/24/16/1076812416.db2.gz SNUANJQKPMGCIQ-UHFFFAOYSA-N -1 1 409.258 2.367 20 5 HEBDMM COC(=O)[C@H](C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])CC(C)C ZINC000742309339 1076819097 /nfs/dbraw/zinc/81/90/97/1076819097.db2.gz QDAZXNJLUVICMA-JTQLQIEISA-N -1 1 423.285 2.471 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000744457812 1077400772 /nfs/dbraw/zinc/40/07/72/1077400772.db2.gz WHDCEZJEFZEXFZ-UHFFFAOYSA-N -1 1 400.387 2.327 20 5 HEBDMM CCc1ccc([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)cc1S(N)(=O)=O ZINC000768274213 1080455307 /nfs/dbraw/zinc/45/53/07/1080455307.db2.gz PCKWXVXCDKPBGN-UHFFFAOYSA-N -1 1 417.440 2.053 20 5 HEBDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)cc([N+](=O)[O-])c1F ZINC000768277859 1080481778 /nfs/dbraw/zinc/48/17/78/1080481778.db2.gz AWCWPLDPMIIXNN-GFCCVEGCSA-N -1 1 421.406 2.048 20 5 HEBDMM O=c1ccccn1Cc1ccc(C[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768811687 1080788795 /nfs/dbraw/zinc/78/87/95/1080788795.db2.gz JCUPXZIXEDIJIE-UHFFFAOYSA-N -1 1 405.457 2.345 20 5 HEBDMM NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000786795795 1080825027 /nfs/dbraw/zinc/82/50/27/1080825027.db2.gz SQJNZTXHYPNQHK-UHFFFAOYSA-N -1 1 405.432 2.047 20 5 HEBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-][C@@H](CO)c1ccsc1 ZINC000770277337 1078804428 /nfs/dbraw/zinc/80/44/28/1078804428.db2.gz VVZGRDMZZWNYCP-JTQLQIEISA-N -1 1 407.267 2.431 20 5 HEBDMM O=C1[C@@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCN1c1ccc(Cl)cc1 ZINC000739976017 1076089480 /nfs/dbraw/zinc/08/94/80/1076089480.db2.gz JBPYJFCSOVIHHL-ZDUSSCGKSA-N -1 1 413.814 2.471 20 5 HEBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]Cc1cc(F)ccc1N1CCOCC1 ZINC000740897310 1076295938 /nfs/dbraw/zinc/29/59/38/1076295938.db2.gz QHOOQVPFFTXGHD-UHFFFAOYSA-N -1 1 413.402 2.188 20 5 HEBDMM CC(C)(C)OC(=O)NC1CCC([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CC1 ZINC000742302451 1076812162 /nfs/dbraw/zinc/81/21/62/1076812162.db2.gz ZRAMYAMVUZRJMD-UHFFFAOYSA-N -1 1 400.457 2.104 20 5 HEBDMM CC(C)C[C@H](CNC(=O)OC(C)(C)C)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742295027 1076820080 /nfs/dbraw/zinc/82/00/80/1076820080.db2.gz PMLPBUALTLGWNF-GFCCVEGCSA-N -1 1 402.473 2.208 20 5 HEBDMM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(N3CCOC3=O)c2)cc1[N+](=O)[O-] ZINC000743266133 1077019037 /nfs/dbraw/zinc/01/90/37/1077019037.db2.gz HRGFUTBECMCDBH-UHFFFAOYSA-N -1 1 423.403 2.369 20 5 HEBDMM CCn1c(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000768406443 1080528046 /nfs/dbraw/zinc/52/80/46/1080528046.db2.gz GZNQTMWLMKXOOR-UHFFFAOYSA-N -1 1 412.431 2.317 20 5 HEBDMM CC[C@H]([N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)c1ccccc1OCC(=O)NC ZINC000768814949 1080809110 /nfs/dbraw/zinc/80/91/10/1080809110.db2.gz FIQKUZBSHWKZOZ-ZDUSSCGKSA-N -1 1 413.477 2.211 20 5 HEBDMM CC[C@@H]([N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)c1ccccc1OCC(=O)NC ZINC000768814946 1080809217 /nfs/dbraw/zinc/80/92/17/1080809217.db2.gz FIQKUZBSHWKZOZ-CYBMUJFWSA-N -1 1 413.477 2.211 20 5 HEBDMM C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cc(F)ccc1N1CCC(O)CC1 ZINC000770611446 1078916377 /nfs/dbraw/zinc/91/63/77/1078916377.db2.gz LZVCKLIQSAAPOG-LLVKDONJSA-N -1 1 404.398 2.287 20 5 HEBDMM COc1ccc(C(=O)[N-]C(=O)COC(=O)c2ccc([N+](=O)[O-])c3cccnc23)cc1 ZINC000766232989 1075947441 /nfs/dbraw/zinc/94/74/41/1075947441.db2.gz ZSEWBDRWUMSVLS-UHFFFAOYSA-N -1 1 409.354 2.265 20 5 HEBDMM CC(C)(C)OC(=O)N(CCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C1CC1 ZINC000742276582 1076808479 /nfs/dbraw/zinc/80/84/79/1076808479.db2.gz FXXIXGAYKQNXOI-UHFFFAOYSA-N -1 1 400.457 2.058 20 5 HEBDMM C[C@@H](CN1CCN(c2ccccc2)CC1)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000742302115 1076822875 /nfs/dbraw/zinc/82/28/75/1076822875.db2.gz GPKMRHQOSMITIW-HNNXBMFYSA-N -1 1 422.482 2.223 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)CNC(=O)NCc2ccc([N+](=O)[O-])cc2)c1 ZINC000744897121 1077639790 /nfs/dbraw/zinc/63/97/90/1077639790.db2.gz JXCRIKIRPRVJLG-UHFFFAOYSA-N -1 1 415.402 2.088 20 5 HEBDMM O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccc([O-])c(Cl)c2)CC1 ZINC000768157455 1080376323 /nfs/dbraw/zinc/37/63/23/1080376323.db2.gz XYNWKBSGORGVOY-UHFFFAOYSA-N -1 1 411.867 2.460 20 5 HEBDMM COC(=O)CCc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)c1 ZINC000786098839 1080393494 /nfs/dbraw/zinc/39/34/94/1080393494.db2.gz KLWFGHFCCLWFOX-UHFFFAOYSA-N -1 1 408.388 2.199 20 5 HEBDMM COc1ccc(NC(=O)COc2ccc([N+](=O)[O-])c(F)c2)cc1[N-]S(C)(=O)=O ZINC000745843330 1078940888 /nfs/dbraw/zinc/94/08/88/1078940888.db2.gz DPZNUCJSYMTQJV-UHFFFAOYSA-N -1 1 413.383 2.132 20 5 HEBDMM Cc1cc(F)c(S(=O)(=O)[N-]c2cc(S(C)(=O)=O)ccc2F)cc1[N+](=O)[O-] ZINC000742026924 1076723367 /nfs/dbraw/zinc/72/33/67/1076723367.db2.gz LVPXDLLWQCFCPK-UHFFFAOYSA-N -1 1 406.388 2.386 20 5 HEBDMM C[C@@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000742287408 1076817122 /nfs/dbraw/zinc/81/71/22/1076817122.db2.gz FPLHMYZAAZGUMU-CHWSQXEVSA-N -1 1 414.484 2.304 20 5 HEBDMM O=C1C[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CN1[C@@H]1C[C@@H]1c1ccccc1 ZINC000742343514 1076831470 /nfs/dbraw/zinc/83/14/70/1076831470.db2.gz AHKTYZVDRVUVSO-SQWLQELKSA-N -1 1 419.434 2.169 20 5 HEBDMM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1-n1cnnn1 ZINC000743264306 1077018098 /nfs/dbraw/zinc/01/80/98/1077018098.db2.gz LPTHJKWQVTVKPO-UHFFFAOYSA-N -1 1 410.799 2.033 20 5 HEBDMM COC(=O)c1nccc2c1cccc2S(=O)(=O)[N-]c1ccc(N)c([N+](=O)[O-])c1 ZINC000766312352 1077388388 /nfs/dbraw/zinc/38/83/88/1077388388.db2.gz RJXJRTQGJRMKAY-UHFFFAOYSA-N -1 1 402.388 2.313 20 5 HEBDMM COc1cc(C)[n-]c(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)n1 ZINC000746598947 1080743307 /nfs/dbraw/zinc/74/33/07/1080743307.db2.gz PCONBBHFXIGUDP-UHFFFAOYSA-N -1 1 407.330 2.026 20 5 HEBDMM Nc1nc(COC(=O)c2cc([O-])cc([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1 ZINC000769048854 1080894242 /nfs/dbraw/zinc/89/42/42/1080894242.db2.gz MWVJIXNMUMYFOW-UHFFFAOYSA-N -1 1 400.326 2.307 20 5 HEBDMM O=C1C[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CN1c1c(F)cccc1F ZINC000770716123 1078944603 /nfs/dbraw/zinc/94/46/03/1078944603.db2.gz GENLSQMEVPRKJA-VIFPVBQESA-N -1 1 415.349 2.096 20 5 HEBDMM O=C1C[C@H](Cc2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)C(=O)N1 ZINC000739675220 1076071410 /nfs/dbraw/zinc/07/14/10/1076071410.db2.gz YZXSCVRBAKXALJ-NSHDSACASA-N -1 1 423.834 2.254 20 5 HEBDMM CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742321313 1076823444 /nfs/dbraw/zinc/82/34/44/1076823444.db2.gz PKXUCPNVGRBWOI-STQMWFEESA-N -1 1 414.484 2.352 20 5 HEBDMM COc1ccc(C(=O)NCC(=O)OCCc2cc(C(C)=O)ccc2[O-])cc1[N+](=O)[O-] ZINC000744460757 1077393456 /nfs/dbraw/zinc/39/34/56/1077393456.db2.gz MJXCNNGXTSNWAY-UHFFFAOYSA-N -1 1 416.386 2.027 20 5 HEBDMM CC(=O)c1ccc([O-])c(CCOC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1 ZINC000744525258 1077440949 /nfs/dbraw/zinc/44/09/49/1077440949.db2.gz SZRBFLIZYQDBCU-UHFFFAOYSA-N -1 1 414.370 2.014 20 5 HEBDMM COc1ccc(-c2nc(SCC(=O)[N-]C(=O)c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000785530979 1080041371 /nfs/dbraw/zinc/04/13/71/1080041371.db2.gz RGGHQJBATOQLTG-UHFFFAOYSA-N -1 1 413.415 2.437 20 5 HEBDMM O=C(Nc1cccc(C[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c1)[C@H]1CCCO1 ZINC000768814709 1080808724 /nfs/dbraw/zinc/80/87/24/1080808724.db2.gz WRNXJJRWYKCBSK-CQSZACIVSA-N -1 1 411.461 2.252 20 5 HEBDMM O=C(COC(=O)c1cc([O-])cc([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000769044773 1080892936 /nfs/dbraw/zinc/89/29/36/1080892936.db2.gz CKZCAULOUSXKMA-UHFFFAOYSA-N -1 1 419.821 2.459 20 5 HEBDMM C[C@H](OC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000769045691 1080893535 /nfs/dbraw/zinc/89/35/35/1080893535.db2.gz CTMWOYBCJSGTGO-ZDUSSCGKSA-N -1 1 415.402 2.321 20 5 HEBDMM Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2cc([O-])cc([N+](=O)[O-])c2)c(C)c1 ZINC000769048760 1080894438 /nfs/dbraw/zinc/89/44/38/1080894438.db2.gz ROXCKDRGAPWPML-UHFFFAOYSA-N -1 1 415.402 2.137 20 5 HEBDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)c3cc(F)cc(C)c3[N+](=O)[O-])CC2)n1 ZINC000769766040 1078545687 /nfs/dbraw/zinc/54/56/87/1078545687.db2.gz DLMHURAPTGAQRO-UHFFFAOYSA-N -1 1 405.386 2.357 20 5 HEBDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)C(F)(F)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000769767015 1078546186 /nfs/dbraw/zinc/54/61/86/1078546186.db2.gz PHTWIFBSFZOBBS-UHFFFAOYSA-N -1 1 423.376 2.388 20 5 HEBDMM CC1(C)[C@H]([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])[C@@H]2CCO[C@@H]21 ZINC000741258386 1076447109 /nfs/dbraw/zinc/44/71/09/1076447109.db2.gz AFNNTBMHEAGVRK-BIMULSAOSA-N -1 1 405.270 2.449 20 5 HEBDMM CC(C)(C)OC(=O)N1CCCC[C@H]1C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742283433 1076815803 /nfs/dbraw/zinc/81/58/03/1076815803.db2.gz BGGHZMAINDWZKE-LBPRGKRZSA-N -1 1 400.457 2.058 20 5 HEBDMM CCC(CC)(CNC(=O)OC(C)(C)C)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000742294010 1076819643 /nfs/dbraw/zinc/81/96/43/1076819643.db2.gz SUJKIIPTWTVDHK-UHFFFAOYSA-N -1 1 402.473 2.352 20 5 HEBDMM CC(C)(C)OC(=O)N1CCC[C@H](CC[N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])C1 ZINC000742294510 1076820434 /nfs/dbraw/zinc/82/04/34/1076820434.db2.gz URQTXVCAXMVMHF-CYBMUJFWSA-N -1 1 414.484 2.305 20 5 HEBDMM CC(C)C[C@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(=O)OCc1ccccc1 ZINC000742296645 1076821061 /nfs/dbraw/zinc/82/10/61/1076821061.db2.gz GHUXOXSJXQGIAX-HNNXBMFYSA-N -1 1 407.448 2.426 20 5 HEBDMM O=C1C[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CN1[C@H]1C[C@@H]1c1ccccc1 ZINC000742343512 1076831415 /nfs/dbraw/zinc/83/14/15/1076831415.db2.gz AHKTYZVDRVUVSO-LZWOXQAQSA-N -1 1 419.434 2.169 20 5 HEBDMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc([N+](=O)[O-])c1 ZINC000743266435 1077018986 /nfs/dbraw/zinc/01/89/86/1077018986.db2.gz MPCRMFIQLKNCAE-UHFFFAOYSA-N -1 1 404.356 2.289 20 5 HEBDMM COc1ccc(C[N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])nc1 ZINC000767588052 1079972167 /nfs/dbraw/zinc/97/21/67/1079972167.db2.gz UOLXWIPUASHZKF-UHFFFAOYSA-N -1 1 402.226 2.239 20 5 HEBDMM COc1ccc(C(=O)[N-]C(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000785953869 1080315542 /nfs/dbraw/zinc/31/55/42/1080315542.db2.gz NPPHZYZGJDLYEL-UHFFFAOYSA-N -1 1 406.778 2.299 20 5 HEBDMM CCn1c(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccn1 ZINC000768413458 1080531531 /nfs/dbraw/zinc/53/15/31/1080531531.db2.gz XJGNPVNHNYIVDL-UHFFFAOYSA-N -1 1 412.431 2.317 20 5 HEBDMM COc1cc(NC(=O)COC(=O)c2cc([O-])cc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000769044801 1080892931 /nfs/dbraw/zinc/89/29/31/1080892931.db2.gz DNDTZOBZFTYNEE-UHFFFAOYSA-N -1 1 406.347 2.122 20 5 HEBDMM COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc([O-])cc([N+](=O)[O-])c2)cc1OC ZINC000769047679 1080894217 /nfs/dbraw/zinc/89/42/17/1080894217.db2.gz JYXIYGRCJJHYDZ-NSHDSACASA-N -1 1 404.375 2.179 20 5 HEBDMM CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000769049660 1080894722 /nfs/dbraw/zinc/89/47/22/1080894722.db2.gz QAJWJUUKTIGTJA-UHFFFAOYSA-N -1 1 421.793 2.208 20 5 HEBDMM CC1(C)[C@H]([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])[C@@H]2CCO[C@H]21 ZINC000741258391 1076447064 /nfs/dbraw/zinc/44/70/64/1076447064.db2.gz AFNNTBMHEAGVRK-ZWKOPEQDSA-N -1 1 405.270 2.449 20 5 HEBDMM COC(=O)[C@@H](C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])CC(C)C ZINC000742309341 1076819267 /nfs/dbraw/zinc/81/92/67/1076819267.db2.gz QDAZXNJLUVICMA-SNVBAGLBSA-N -1 1 423.285 2.471 20 5 HEBDMM COC(=O)c1ccc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)o1 ZINC000742296241 1076821323 /nfs/dbraw/zinc/82/13/23/1076821323.db2.gz CRAKHWFGVFZSKD-UHFFFAOYSA-N -1 1 419.209 2.215 20 5 HEBDMM Cn1cc([C@H](O)CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cn1 ZINC000742413841 1076836100 /nfs/dbraw/zinc/83/61/00/1076836100.db2.gz KXFUPTLJWRGSSI-GOSISDBHSA-N -1 1 417.447 2.275 20 5 HEBDMM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1csc([N+](=O)[O-])c1)OCCCO2 ZINC000768861493 1080842464 /nfs/dbraw/zinc/84/24/64/1080842464.db2.gz JTNHNKHDZRELLZ-UHFFFAOYSA-N -1 1 400.390 2.317 20 5 HEBDMM O=C(COC(=O)c1cc([O-])cc([N+](=O)[O-])c1)NCCc1nc2ccccc2s1 ZINC000769049032 1080890047 /nfs/dbraw/zinc/89/00/47/1080890047.db2.gz OUJSTOCPISMIPZ-UHFFFAOYSA-N -1 1 401.400 2.426 20 5 HEBDMM COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc([O-])cc([N+](=O)[O-])c1)CC2 ZINC000769045652 1080893576 /nfs/dbraw/zinc/89/35/76/1080893576.db2.gz HHJCPNFNEWVFLL-UHFFFAOYSA-N -1 1 416.386 2.059 20 5 HEBDMM CO[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)C(F)(F)F ZINC000746663826 1081077068 /nfs/dbraw/zinc/07/70/68/1081077068.db2.gz AGFBXRIMEPJEPV-VIFPVBQESA-N -1 1 407.164 2.213 20 5 HEBDMM