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(C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)NC1CCCCC1 ZINC000741758996 1076617744 /nfs/dbraw/zinc/61/77/44/1076617744.db2.gz VHPGOMUEBTYDAN-UHFFFAOYSA-N -1 3 420.285 2.085 20 5 HEBDHM COc1cc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)ccn1 ZINC000742272429 1076807618 /nfs/dbraw/zinc/80/76/18/1076807618.db2.gz BHLANDXQPYXRLE-UHFFFAOYSA-N -1 3 402.226 2.239 20 5 HEBDHM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)CC1(C)OCCO1 ZINC000746668820 1081104881 /nfs/dbraw/zinc/10/48/81/1081104881.db2.gz LAXHPOPSPFFQED-JTQLQIEISA-N -1 3 423.285 2.425 20 5 HEBDHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1F ZINC000771164143 1079180528 /nfs/dbraw/zinc/18/05/28/1079180528.db2.gz PKBBSGAGNPUYSL-UHFFFAOYSA-N -1 3 408.360 2.012 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCCC23OCCO3)c(Br)c1 ZINC000766841637 1079430797 /nfs/dbraw/zinc/43/07/97/1079430797.db2.gz VNSUBDVWSWCBPK-ZDUSSCGKSA-N -1 3 421.269 2.321 20 5 HEBDHM COc1cc(N2CCC(OC(=O)Cc3c(C)nc(C)[n-]c3=O)CC2)ccc1[N+](=O)[O-] ZINC000739386526 1076056833 /nfs/dbraw/zinc/05/68/33/1076056833.db2.gz XKQBXGMCCNREPN-UHFFFAOYSA-N -1 3 416.434 2.471 20 5 HEBDHM CC(C)(C)OC(=O)NC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C1CC1 ZINC000741258461 1076446969 /nfs/dbraw/zinc/44/69/69/1076446969.db2.gz CNXIRGBICKOEQD-CYBMUJFWSA-N -1 3 403.432 2.316 20 5 HEBDHM CN(C)c1ccc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cn1 ZINC000742274693 1076807992 /nfs/dbraw/zinc/80/79/92/1076807992.db2.gz SNCMWFLSQXSIGY-UHFFFAOYSA-N -1 3 415.269 2.297 20 5 HEBDHM Cc1nn(C)cc1[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742291231 1076819132 /nfs/dbraw/zinc/81/91/32/1076819132.db2.gz LQYVRMSTQDIGAP-VIFPVBQESA-N -1 3 403.258 2.439 20 5 HEBDHM CN(C)c1ccc(N2CCC([N-]S(=O)(=O)c3cccnc3[N+](=O)[O-])CC2)cc1 ZINC000742317493 1076828808 /nfs/dbraw/zinc/82/88/08/1076828808.db2.gz JQPJPICCVPVATD-UHFFFAOYSA-N -1 3 405.480 2.003 20 5 HEBDHM CCOCCS(=O)(=O)[N-]CC(=O)OCc1nc2ccccc2c2ccccc12 ZINC000767377225 1079834603 /nfs/dbraw/zinc/83/46/03/1079834603.db2.gz LJPCONHTYGGZLU-UHFFFAOYSA-N -1 3 402.472 2.387 20 5 HEBDHM CCOC(=O)[C@@H](CC1CC1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br ZINC000746668227 1081104238 /nfs/dbraw/zinc/10/42/38/1081104238.db2.gz AKJRQQZBCUWQNI-GFCCVEGCSA-N -1 3 421.269 2.367 20 5 HEBDHM Cc1cc(OS(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)ccc1[N+](=O)[O-] ZINC000771163539 1079178606 /nfs/dbraw/zinc/17/86/06/1079178606.db2.gz LGINDSQDPQTOOM-UHFFFAOYSA-N -1 3 404.397 2.182 20 5 HEBDHM Cc1nn(C)c(C)c1CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742274538 1076807959 /nfs/dbraw/zinc/80/79/59/1076807959.db2.gz CPUANNWVPXTONB-UHFFFAOYSA-N -1 3 417.285 2.229 20 5 HEBDHM CC(C)(C)OC(=O)NCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742282597 1076815280 /nfs/dbraw/zinc/81/52/80/1076815280.db2.gz AFZYYTMSXNWWDX-UHFFFAOYSA-N -1 3 424.273 2.160 20 5 HEBDHM C[C@H](CO[N-]C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc21)NC(=O)OC(C)(C)C ZINC000767161672 1079722551 /nfs/dbraw/zinc/72/25/51/1079722551.db2.gz BEIAJTJJEXEFJO-SNVBAGLBSA-N -1 3 406.395 2.423 20 5 HEBDHM CS(=O)(=O)Nc1ccc(Cl)c([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c1 ZINC000768864347 1080844358 /nfs/dbraw/zinc/84/43/58/1080844358.db2.gz AYOAWEMWFYQYTH-UHFFFAOYSA-N -1 3 411.870 2.482 20 5 HEBDHM CCOC(CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)OCC ZINC000786898742 1080874635 /nfs/dbraw/zinc/87/46/35/1080874635.db2.gz NASQDBAXRYOWJJ-UHFFFAOYSA-N -1 3 411.274 2.425 20 5 HEBDHM CCOC(=O)c1ccc(NC(=O)COc2cc([N+](=O)[O-])c(C=O)cc2OC)c([O-])c1 ZINC000770861123 1079043588 /nfs/dbraw/zinc/04/35/88/1079043588.db2.gz HFFGATCYPKGOJU-UHFFFAOYSA-N -1 3 418.358 2.316 20 5 HEBDHM Cc1ccc([N+](=O)[O-])cc1OS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000771169757 1079206498 /nfs/dbraw/zinc/20/64/98/1079206498.db2.gz DRTIBCKEYCFUNJ-UHFFFAOYSA-N -1 3 404.397 2.182 20 5 HEBDHM CCOC(=O)N1CC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1 ZINC000770278835 1078804898 /nfs/dbraw/zinc/80/48/98/1078804898.db2.gz AHDWPRGBKQPUPH-SECBINFHSA-N -1 3 411.358 2.123 20 5 HEBDHM CC(C)(C)[C@@H]([N-]S(C)(=O)=O)C(=O)OCc1cnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000770558893 1078880851 /nfs/dbraw/zinc/88/08/51/1078880851.db2.gz PGNACERVRMNTCK-AWEZNQCLSA-N -1 3 411.436 2.257 20 5 HEBDHM CC(C)(C)[C@H]([N-]S(C)(=O)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1Br ZINC000770565911 1078892919 /nfs/dbraw/zinc/89/29/19/1078892919.db2.gz SCTCBZRWOBCGLJ-GFCCVEGCSA-N -1 3 423.285 2.364 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCS(=O)(=O)Cc2ccccc2)c(Cl)c1 ZINC000739950567 1076096153 /nfs/dbraw/zinc/09/61/53/1076096153.db2.gz RTCMOKHPVJIVLT-UHFFFAOYSA-N -1 3 418.880 2.142 20 5 HEBDHM Cn1ncc2c1CCC[C@H]2[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000741755332 1076620384 /nfs/dbraw/zinc/62/03/84/1076620384.db2.gz CUPMJZWCDULPBF-GFCCVEGCSA-N -1 3 415.269 2.447 20 5 HEBDHM CCC[C@@](C)([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)OC ZINC000742274275 1076807981 /nfs/dbraw/zinc/80/79/81/1076807981.db2.gz UOSKXNDOHIDWME-CYBMUJFWSA-N -1 3 409.258 2.367 20 5 HEBDHM C[C@@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)CC1(C)OCCO1 ZINC000742301410 1076811974 /nfs/dbraw/zinc/81/19/74/1076811974.db2.gz GORLJZOUDLWTFB-SNVBAGLBSA-N -1 3 423.285 2.425 20 5 HEBDHM CC1(C)[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)[C@H]2CCO[C@@H]21 ZINC000742301901 1076822679 /nfs/dbraw/zinc/82/26/79/1076822679.db2.gz BDFFXFMNNILKAF-WQAKAFBOSA-N -1 3 405.270 2.449 20 5 HEBDHM O=c1[n-]nc(C2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)o1 ZINC000786554773 1080683159 /nfs/dbraw/zinc/68/31/59/1080683159.db2.gz MMEFNVLOVAHFHT-UHFFFAOYSA-N -1 3 422.341 2.361 20 5 HEBDHM C[C@@H]1CN(Cc2cccc(C[N-]S(=O)(=O)c3csc([N+](=O)[O-])c3)c2)CCO1 ZINC000768808988 1080786804 /nfs/dbraw/zinc/78/68/04/1080786804.db2.gz DXCAWUKSBKVMIV-CYBMUJFWSA-N -1 3 411.505 2.356 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H](CCO)c2ccco2)c1 ZINC000768901083 1080839900 /nfs/dbraw/zinc/83/99/00/1080839900.db2.gz ONRHBMMWRKDPBX-NSHDSACASA-N -1 3 405.226 2.352 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1[O-] ZINC000745651165 1078577131 /nfs/dbraw/zinc/57/71/31/1078577131.db2.gz UPORXEQECWWJLW-UHFFFAOYSA-N -1 3 419.346 2.283 20 5 HEBDHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-][C@@H](C(N)=O)c2ccc(F)cc2)c1 ZINC000766547625 1079078556 /nfs/dbraw/zinc/07/85/56/1079078556.db2.gz LSZRPGAVLPLXSE-CQSZACIVSA-N -1 3 401.803 2.201 20 5 HEBDHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cc(F)cc([N+](=O)[O-])c2)cc1F ZINC000771192844 1079215882 /nfs/dbraw/zinc/21/58/82/1079215882.db2.gz YITSHMADDHZLII-UHFFFAOYSA-N -1 3 408.360 2.012 20 5 HEBDHM CN(C)S(=O)(=O)c1ccc(F)c([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000740731122 1076218419 /nfs/dbraw/zinc/21/84/19/1076218419.db2.gz GXEGQITWQWOKMC-UHFFFAOYSA-N -1 3 412.355 2.145 20 5 HEBDHM Cc1noc(C)c1CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742291717 1076818922 /nfs/dbraw/zinc/81/89/22/1076818922.db2.gz JHOAPJLGJYKEGJ-UHFFFAOYSA-N -1 3 404.242 2.483 20 5 HEBDHM CCC(CC)([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)OC ZINC000742337681 1076826179 /nfs/dbraw/zinc/82/61/79/1076826179.db2.gz FQICBQHILXKNTI-UHFFFAOYSA-N -1 3 409.258 2.367 20 5 HEBDHM Cc1cc(C)[n-]c(=NNS(=O)(=O)c2cc(Br)c(C)c([N+](=O)[O-])c2)n1 ZINC000743249314 1077014305 /nfs/dbraw/zinc/01/43/05/1077014305.db2.gz VDOUYAKZWDNHLZ-UHFFFAOYSA-N -1 3 416.257 2.378 20 5 HEBDHM CC(C)(C)[C@@H]([N-]S(C)(=O)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1Br ZINC000770565917 1078892784 /nfs/dbraw/zinc/89/27/84/1078892784.db2.gz SCTCBZRWOBCGLJ-LBPRGKRZSA-N -1 3 423.285 2.364 20 5 HEBDHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])c(F)c2)cc1F ZINC000771176249 1079210697 /nfs/dbraw/zinc/21/06/97/1079210697.db2.gz LKAXNDSBYQCMPV-UHFFFAOYSA-N -1 3 408.360 2.012 20 5 HEBDHM Cn1cc(C(C)(C)[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cn1 ZINC000742307758 1076813946 /nfs/dbraw/zinc/81/39/46/1076813946.db2.gz ZZVHSOAEGAAYOG-UHFFFAOYSA-N -1 3 403.258 2.304 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1F ZINC000767073210 1079646173 /nfs/dbraw/zinc/64/61/73/1079646173.db2.gz RCUJXNZXQFXEMU-UHFFFAOYSA-N -1 3 404.397 2.263 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H](CCO)c2ccco2)c1 ZINC000768901082 1080839789 /nfs/dbraw/zinc/83/97/89/1080839789.db2.gz ONRHBMMWRKDPBX-LLVKDONJSA-N -1 3 405.226 2.352 20 5 HEBDHM CC(C)(C)OC(=O)NCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000746643472 1081024105 /nfs/dbraw/zinc/02/41/05/1081024105.db2.gz JYQYBKCQBOZTTL-UHFFFAOYSA-N -1 3 413.374 2.417 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2cccnc2)c(Br)c1 ZINC000746667882 1081103524 /nfs/dbraw/zinc/10/35/24/1081103524.db2.gz DLRITSJAPLNZBQ-UHFFFAOYSA-N -1 3 402.226 2.110 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc(F)cc2[N+](=O)[O-])cc1F ZINC000769642187 1081160571 /nfs/dbraw/zinc/16/05/71/1081160571.db2.gz LDDNEZKQSFORAV-UHFFFAOYSA-N -1 3 422.387 2.402 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H]2c3ccccc3C[C@H]2O)c1 ZINC000770552353 1078879397 /nfs/dbraw/zinc/87/93/97/1078879397.db2.gz XVMFQKOJAQPCHG-UKRRQHHQSA-N -1 3 413.249 2.294 20 5 HEBDHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]CCc2ccc([N+](=O)[O-])cc2)c(Cl)s1 ZINC000770661121 1078923310 /nfs/dbraw/zinc/92/33/10/1078923310.db2.gz GPSSBDXATPODQI-UHFFFAOYSA-N -1 3 424.909 2.234 20 5 HEBDHM CC(C)(C)OC(=O)NC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C1CC1 ZINC000741258462 1076447032 /nfs/dbraw/zinc/44/70/32/1076447032.db2.gz CNXIRGBICKOEQD-ZDUSSCGKSA-N -1 3 403.432 2.316 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]C2CCC3(CC2)OCCO3)c1 ZINC000741759207 1076617683 /nfs/dbraw/zinc/61/76/83/1076617683.db2.gz YAXUKZNFHZBCNC-UHFFFAOYSA-N -1 3 421.269 2.321 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCCOC[C@@H]2CCCO2)c1 ZINC000741754363 1076620407 /nfs/dbraw/zinc/62/04/07/1076620407.db2.gz HHDFMJYCYAUJTL-LBPRGKRZSA-N -1 3 423.285 2.221 20 5 HEBDHM CN(CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)CC(F)(F)F ZINC000742295364 1076820725 /nfs/dbraw/zinc/82/07/25/1076820725.db2.gz DAEQZTWTOARLGS-UHFFFAOYSA-N -1 3 420.207 2.130 20 5 HEBDHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2c(F)cccc2[N+](=O)[O-])cc1F ZINC000766563392 1079100344 /nfs/dbraw/zinc/10/03/44/1079100344.db2.gz JGXIXKHXXFGPEJ-UHFFFAOYSA-N -1 3 408.360 2.012 20 5 HEBDHM CC(C)(C)OC(=O)NCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br ZINC000746644407 1081027694 /nfs/dbraw/zinc/02/76/94/1081027694.db2.gz RKAHOILQEANUSR-UHFFFAOYSA-N -1 3 424.273 2.160 20 5 HEBDHM CCOC(=O)[C@H](CC1CC1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br ZINC000746668230 1081104255 /nfs/dbraw/zinc/10/42/55/1081104255.db2.gz AKJRQQZBCUWQNI-LBPRGKRZSA-N -1 3 421.269 2.367 20 5 HEBDHM CC(C)Oc1ccc([N+](=O)[O-])cc1COC(=O)[C@H]([N-]S(C)(=O)=O)C(C)(C)C ZINC000770114829 1078734948 /nfs/dbraw/zinc/73/49/48/1078734948.db2.gz ZYYXDKRWTNRBRH-HNNXBMFYSA-N -1 3 402.469 2.389 20 5 HEBDHM CC1(C)[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)[C@@H]2CCO[C@H]21 ZINC000742301902 1076822699 /nfs/dbraw/zinc/82/26/99/1076822699.db2.gz BDFFXFMNNILKAF-ZWKOPEQDSA-N -1 3 405.270 2.449 20 5 HEBDHM O=C(COC(=O)COc1ccc([N+](=O)[O-])c2cccnc12)[N-]C(=O)c1cccs1 ZINC000786786686 1080822666 /nfs/dbraw/zinc/82/26/66/1080822666.db2.gz LEYJDZXTSZFRMV-UHFFFAOYSA-N -1 3 415.383 2.083 20 5 HEBDHM COC(=O)N1CCC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1 ZINC000746658696 1081043653 /nfs/dbraw/zinc/04/36/53/1081043653.db2.gz VEEKGKUWZHRLPQ-SECBINFHSA-N -1 3 411.358 2.123 20 5 HEBDHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCS(=O)(=O)Cc1ccccc1 ZINC000739949428 1076095947 /nfs/dbraw/zinc/09/59/47/1076095947.db2.gz HVJFFYIAJVTRFO-UHFFFAOYSA-N -1 3 418.880 2.142 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCOCC(F)(F)F)c1 ZINC000742273635 1076807731 /nfs/dbraw/zinc/80/77/31/1076807731.db2.gz ORJLAUNGEIKFNQ-UHFFFAOYSA-N -1 3 407.164 2.215 20 5 HEBDHM COC(=O)C1([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)CCCC1 ZINC000742274230 1076807988 /nfs/dbraw/zinc/80/79/88/1076807988.db2.gz RGZYODATDNGPJN-UHFFFAOYSA-N -1 3 407.242 2.121 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCCOC2CCOCC2)c1 ZINC000742305886 1076813235 /nfs/dbraw/zinc/81/32/35/1076813235.db2.gz CXMYEPODZMRYJO-UHFFFAOYSA-N -1 3 423.285 2.221 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]Cc2nc(C3CC3)no2)c1 ZINC000742284192 1076815926 /nfs/dbraw/zinc/81/59/26/1076815926.db2.gz UNFHFUZUYUHTMB-UHFFFAOYSA-N -1 3 403.214 2.096 20 5 HEBDHM COC(=O)[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C ZINC000742299525 1076822478 /nfs/dbraw/zinc/82/24/78/1076822478.db2.gz XKBHDCOLXYTREJ-LLVKDONJSA-N -1 3 409.258 2.223 20 5 HEBDHM Cc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c(=O)n(C)c1 ZINC000768507423 1080597433 /nfs/dbraw/zinc/59/74/33/1080597433.db2.gz HKURLVXHDBFZKQ-UHFFFAOYSA-N -1 3 402.226 2.165 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)O[C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)cc1[O-] ZINC000745652481 1078576924 /nfs/dbraw/zinc/57/69/24/1078576924.db2.gz JABSVBVAHRUQKM-INIZCTEOSA-N -1 3 415.358 2.441 20 5 HEBDHM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]Cc1nc(COc2ccccc2)n[nH]1 ZINC000770282733 1078806800 /nfs/dbraw/zinc/80/68/00/1078806800.db2.gz WFBSTIIJUUQMNS-UHFFFAOYSA-N -1 3 423.838 2.424 20 5 HEBDHM O=C(CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)N1CCCCC1 ZINC000742279962 1076809352 /nfs/dbraw/zinc/80/93/52/1076809352.db2.gz PLEXEQMCKOAPEJ-UHFFFAOYSA-N -1 3 420.285 2.038 20 5 HEBDHM COC(=O)[C@@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)CC(C)C ZINC000742308442 1076814368 /nfs/dbraw/zinc/81/43/68/1076814368.db2.gz HTBUVDHLADUBSA-SNVBAGLBSA-N -1 3 423.285 2.471 20 5 HEBDHM COc1ccc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)nc1 ZINC000767584533 1079970116 /nfs/dbraw/zinc/97/01/16/1079970116.db2.gz HNSKZAFUVGJASV-UHFFFAOYSA-N -1 3 402.226 2.239 20 5 HEBDHM C[N-]S(=O)(=O)c1cc(C(=O)N(Cc2cccc([N+](=O)[O-])c2)C2CC2)ccc1F ZINC000768943116 1080845542 /nfs/dbraw/zinc/84/55/42/1080845542.db2.gz FDMTXJONSCEOOK-UHFFFAOYSA-N -1 3 407.423 2.447 20 5 HEBDHM CCOC(CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)OCC ZINC000786897883 1080874340 /nfs/dbraw/zinc/87/43/40/1080874340.db2.gz FXAZUPSEVHVWQR-UHFFFAOYSA-N -1 3 411.274 2.425 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=c2nc[nH]c3ccsc32)c2ncccc12 ZINC000766363013 1078924997 /nfs/dbraw/zinc/92/49/97/1078924997.db2.gz FCCOSKJDRHJOEH-UHFFFAOYSA-N -1 3 402.417 2.453 20 5 HEBDHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]Cc2ccc([N+](=O)[O-])cc2)c(Cl)s1 ZINC000770651548 1078939359 /nfs/dbraw/zinc/93/93/59/1078939359.db2.gz OSMKIMXKBHJZRR-UHFFFAOYSA-N -1 3 410.882 2.192 20 5 HEBDHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]CCc2cccc([N+](=O)[O-])c2)c(Cl)s1 ZINC000770695909 1078964935 /nfs/dbraw/zinc/96/49/35/1078964935.db2.gz GRUPHLAZRYOUDR-UHFFFAOYSA-N -1 3 424.909 2.234 20 5 HEBDHM Cc1nc2c(c(=O)[n-]1)CN(C(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-])C2 ZINC001168939241 1079080547 /nfs/dbraw/zinc/08/05/47/1079080547.db2.gz NWWPZCWVLISHRU-UHFFFAOYSA-N -1 3 422.239 2.140 20 5 HEBDHM CC1(C)[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)[C@H]2CCO[C@H]21 ZINC000742301900 1076822714 /nfs/dbraw/zinc/82/27/14/1076822714.db2.gz BDFFXFMNNILKAF-OASPWFOLSA-N -1 3 405.270 2.449 20 5 HEBDHM CC(C)Oc1ccc([N+](=O)[O-])cc1COC(=O)[C@@H]([N-]S(C)(=O)=O)C(C)(C)C ZINC000770114830 1078734967 /nfs/dbraw/zinc/73/49/67/1078734967.db2.gz ZYYXDKRWTNRBRH-OAHLLOKOSA-N -1 3 402.469 2.389 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H](CO)c2ccsc2)c1 ZINC000770277383 1078804507 /nfs/dbraw/zinc/80/45/07/1078804507.db2.gz XJLZLOOXJJIHFX-LLVKDONJSA-N -1 3 407.267 2.431 20 5 HEBDHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]Cc2cccc([N+](=O)[O-])c2)c(Cl)s1 ZINC000770666575 1078925838 /nfs/dbraw/zinc/92/58/38/1078925838.db2.gz RXHMLDCVAJJFAE-UHFFFAOYSA-N -1 3 410.882 2.192 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCCCC23OCCO3)c(Br)c1 ZINC000766841635 1079430633 /nfs/dbraw/zinc/43/06/33/1079430633.db2.gz VNSUBDVWSWCBPK-CYBMUJFWSA-N -1 3 421.269 2.321 20 5 HEBDHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]CCCNc1ccc(C)cc1[N+](=O)[O-] ZINC000739979521 1076090147 /nfs/dbraw/zinc/09/01/47/1076090147.db2.gz GIIVGARZTVKTLN-UHFFFAOYSA-N -1 3 401.876 2.379 20 5 HEBDHM COc1ccc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cn1 ZINC000741754545 1076620047 /nfs/dbraw/zinc/62/00/47/1076620047.db2.gz NAGUYTHVMIPQGI-UHFFFAOYSA-N -1 3 402.226 2.239 20 5 HEBDHM CCc1nn(C)c(OC)c1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000771798114 1079512835 /nfs/dbraw/zinc/51/28/35/1079512835.db2.gz GCHQCEWSIJFKSU-UHFFFAOYSA-N -1 3 402.860 2.340 20 5 HEBDHM CCOC(=O)c1n[n-]c(C2CCN(c3cc4c(cc3[N+](=O)[O-])CCC(=O)N4)CC2)n1 ZINC000767459310 1079884137 /nfs/dbraw/zinc/88/41/37/1079884137.db2.gz XPNLWYYTNCRPEF-UHFFFAOYSA-N -1 3 414.422 2.158 20 5 HEBDHM O=C(NCCN1CCCC1)c1ccc([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768861793 1080843412 /nfs/dbraw/zinc/84/34/12/1080843412.db2.gz DJJNQZXCDLRXAK-UHFFFAOYSA-N -1 3 424.504 2.283 20 5 HEBDHM CC(C)(C)[S@](=O)CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000746667454 1081101198 /nfs/dbraw/zinc/10/11/98/1081101198.db2.gz BXALIUOVTYIHIX-XMMPIXPASA-N -1 3 402.416 2.439 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1F ZINC000769632268 1081149556 /nfs/dbraw/zinc/14/95/56/1081149556.db2.gz COKAAACTTWHUQS-UHFFFAOYSA-N -1 3 422.387 2.402 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cc(F)cc([N+](=O)[O-])c2)cc1F ZINC000769665819 1078505662 /nfs/dbraw/zinc/50/56/62/1078505662.db2.gz BCWVLLDQJHSIHX-UHFFFAOYSA-N -1 3 422.387 2.402 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1[O-] ZINC000745654368 1078578262 /nfs/dbraw/zinc/57/82/62/1078578262.db2.gz CUCWYXAMKXKGQF-UHFFFAOYSA-N -1 3 415.358 2.225 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H]2c3ccccc3C[C@@H]2O)c1 ZINC000770552355 1078879348 /nfs/dbraw/zinc/87/93/48/1078879348.db2.gz XVMFQKOJAQPCHG-ZFWWWQNUSA-N -1 3 413.249 2.294 20 5 HEBDHM Cc1c(OS(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)cccc1[N+](=O)[O-] ZINC000771174752 1079209037 /nfs/dbraw/zinc/20/90/37/1079209037.db2.gz QRWOJEITEOAHSC-UHFFFAOYSA-N -1 3 404.397 2.182 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000745654777 1078578724 /nfs/dbraw/zinc/57/87/24/1078578724.db2.gz XOFTYPUQWOHPSG-UHFFFAOYSA-N -1 3 403.347 2.299 20 5 HEBDHM CCOC(=O)N1CC[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1 ZINC000770278836 1078804851 /nfs/dbraw/zinc/80/48/51/1078804851.db2.gz AHDWPRGBKQPUPH-VIFPVBQESA-N -1 3 411.358 2.123 20 5 HEBDHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-][C@H](C(N)=O)c2ccc(F)cc2)c1 ZINC000766547624 1079078441 /nfs/dbraw/zinc/07/84/41/1079078441.db2.gz LSZRPGAVLPLXSE-AWEZNQCLSA-N -1 3 401.803 2.201 20 5 HEBDHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc(F)cc2[N+](=O)[O-])cc1F ZINC000771175120 1079210375 /nfs/dbraw/zinc/21/03/75/1079210375.db2.gz FYZIDAUTBRYGKQ-UHFFFAOYSA-N -1 3 408.360 2.012 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCCOC[C@@H]2CCOC2)c1 ZINC000742301599 1076811998 /nfs/dbraw/zinc/81/19/98/1076811998.db2.gz JKGWNXLEDDWYFZ-NSHDSACASA-N -1 3 423.285 2.079 20 5 HEBDHM Cn1cc(CCC[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cn1 ZINC000742288841 1076817305 /nfs/dbraw/zinc/81/73/05/1076817305.db2.gz MUMYVUAQCZMXOK-UHFFFAOYSA-N -1 3 403.258 2.002 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1F ZINC000767073263 1079644707 /nfs/dbraw/zinc/64/47/07/1079644707.db2.gz RNWWOADOUFJSSG-UHFFFAOYSA-N -1 3 404.397 2.263 20 5 HEBDHM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)c1 ZINC000768270202 1080453095 /nfs/dbraw/zinc/45/30/95/1080453095.db2.gz QRNIVMXBNNOGAN-UHFFFAOYSA-N -1 3 410.362 2.266 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)O[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)cc1[O-] ZINC000745652482 1078576817 /nfs/dbraw/zinc/57/68/17/1078576817.db2.gz JABSVBVAHRUQKM-MRXNPFEDSA-N -1 3 415.358 2.441 20 5 HEBDHM Cc1nn(C)cc1[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742291230 1076819155 /nfs/dbraw/zinc/81/91/55/1076819155.db2.gz LQYVRMSTQDIGAP-SECBINFHSA-N -1 3 403.258 2.439 20 5 HEBDHM C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)OC(C)(C)C ZINC000742293421 1076819804 /nfs/dbraw/zinc/81/98/04/1076819804.db2.gz GZGRPVFVKJLWIR-MRVPVSSYSA-N -1 3 409.258 2.366 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1F ZINC000767073779 1079643810 /nfs/dbraw/zinc/64/38/10/1079643810.db2.gz YIKKIEGPKSPDKW-UHFFFAOYSA-N -1 3 404.397 2.263 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2nnc3ccccn32)c(C(F)(F)F)c1 ZINC000746670011 1081105845 /nfs/dbraw/zinc/10/58/45/1081105845.db2.gz HBHATNBHZZVQSP-UHFFFAOYSA-N -1 3 415.353 2.177 20 5 HEBDHM O=C(CN1CCN(C(=O)c2ccccc2[O-])CC1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000746454219 1078983151 /nfs/dbraw/zinc/98/31/51/1078983151.db2.gz PZORQEAKYFSEKC-UHFFFAOYSA-N -1 3 418.837 2.350 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H]2CCCCC23OCCO3)c1 ZINC000746471138 1079019881 /nfs/dbraw/zinc/01/98/81/1079019881.db2.gz FGKNIBPXSOZFAU-CYBMUJFWSA-N -1 3 421.269 2.321 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1F ZINC000767075882 1079646929 /nfs/dbraw/zinc/64/69/29/1079646929.db2.gz HHZKEIPGMJJWIA-UHFFFAOYSA-N -1 3 422.387 2.402 20 5 HEBDHM COc1cc([C@H](C)[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)ccc1OCCO ZINC000768845340 1080821953 /nfs/dbraw/zinc/82/19/53/1080821953.db2.gz CYZQZKLAMCTEQS-JTQLQIEISA-N -1 3 402.450 2.076 20 5 HEBDHM CC(C)(C)OC(=O)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742302975 1076812264 /nfs/dbraw/zinc/81/22/64/1076812264.db2.gz SXRKIRPWPILBBS-UHFFFAOYSA-N -1 3 409.258 2.367 20 5 HEBDHM C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)OC(C)(C)C ZINC000742293422 1076819822 /nfs/dbraw/zinc/81/98/22/1076819822.db2.gz GZGRPVFVKJLWIR-QMMMGPOBSA-N -1 3 409.258 2.366 20 5 HEBDHM O=C1CCCCN1CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742293567 1076819826 /nfs/dbraw/zinc/81/98/26/1076819826.db2.gz MRAJOYSXHFOQOA-UHFFFAOYSA-N -1 3 420.285 2.038 20 5 HEBDHM Cc1nn(C)c(C)c1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742345234 1076831847 /nfs/dbraw/zinc/83/18/47/1076831847.db2.gz LIZMKGWLIJAOSA-UHFFFAOYSA-N -1 3 403.258 2.186 20 5 HEBDHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)n1 ZINC000767170091 1079706320 /nfs/dbraw/zinc/70/63/20/1079706320.db2.gz BIJGYPQNRDTQPB-UHFFFAOYSA-N -1 3 408.440 2.330 20 5 HEBDHM CCC[C@](C)([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)OC ZINC000742274276 1076807952 /nfs/dbraw/zinc/80/79/52/1076807952.db2.gz UOSKXNDOHIDWME-ZDUSSCGKSA-N -1 3 409.258 2.367 20 5 HEBDHM CCN(CC)C(=O)CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742277906 1076808856 /nfs/dbraw/zinc/80/88/56/1076808856.db2.gz XQJFICRKBCUSLA-UHFFFAOYSA-N -1 3 422.301 2.284 20 5 HEBDHM COC[C@H](C)Oc1ccc(Cl)cc1S(=O)(=O)[N-]N=c1[nH]cccc1[N+](=O)[O-] ZINC000786727220 1080777626 /nfs/dbraw/zinc/77/76/26/1080777626.db2.gz PDQIUNUZDUUZAA-JTQLQIEISA-N -1 3 416.843 2.362 20 5 HEBDHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2cccnc2[N+](=O)[O-])cc1F ZINC000769621387 1081177140 /nfs/dbraw/zinc/17/71/40/1081177140.db2.gz WKHQZSJQJKXRGI-UHFFFAOYSA-N -1 3 419.412 2.048 20 5 HEBDHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1F ZINC000771173121 1079208490 /nfs/dbraw/zinc/20/84/90/1079208490.db2.gz SRPYRXBXXFJEKY-UHFFFAOYSA-N -1 3 408.360 2.012 20 5 HEBDHM CN(C)c1ncccc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000741759053 1076617804 /nfs/dbraw/zinc/61/78/04/1076617804.db2.gz WGBITWSXIICLAF-UHFFFAOYSA-N -1 3 415.269 2.297 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2c(F)cccc2[N+](=O)[O-])cc1F ZINC000766562745 1079098066 /nfs/dbraw/zinc/09/80/66/1079098066.db2.gz GOUQRZRUICVVAL-UHFFFAOYSA-N -1 3 422.387 2.402 20 5 HEBDHM CCc1ccc(OS(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)c([N+](=O)[O-])c1 ZINC000771184163 1079213165 /nfs/dbraw/zinc/21/31/65/1079213165.db2.gz ZWICJJDBDATFGN-UHFFFAOYSA-N -1 3 418.424 2.436 20 5 HEBDHM O=C(C[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-])OCc1ccccc1Cl ZINC000766804201 1079390397 /nfs/dbraw/zinc/39/03/97/1079390397.db2.gz KONQJALSIOSGJS-UHFFFAOYSA-N -1 3 412.851 2.454 20 5 HEBDHM Cn1ncc2c1CCC[C@@H]2[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000741755333 1076620306 /nfs/dbraw/zinc/62/03/06/1076620306.db2.gz CUPMJZWCDULPBF-LBPRGKRZSA-N -1 3 415.269 2.447 20 5 HEBDHM O=C(C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)Nc1ccccc1 ZINC000742288713 1076817467 /nfs/dbraw/zinc/81/74/67/1076817467.db2.gz WGEAZUUDCXNCKK-UHFFFAOYSA-N -1 3 414.237 2.274 20 5 HEBDHM CC(C)(C)[S@@](=O)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742299686 1076822379 /nfs/dbraw/zinc/82/23/79/1076822379.db2.gz LLFODIRPDLQDSZ-NRFANRHFSA-N -1 3 413.315 2.183 20 5 HEBDHM COC[C@@H](C)Oc1ccc(Cl)cc1S(=O)(=O)[N-]N=c1[nH]cccc1[N+](=O)[O-] ZINC000786727224 1080777584 /nfs/dbraw/zinc/77/75/84/1080777584.db2.gz PDQIUNUZDUUZAA-SNVBAGLBSA-N -1 3 416.843 2.362 20 5 HEBDHM O=C(c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1)N1CCc2c1cccc2[N+](=O)[O-] ZINC000737582491 1078598141 /nfs/dbraw/zinc/59/81/41/1078598141.db2.gz SASKHOHGFUXKOH-UHFFFAOYSA-N -1 3 405.407 2.378 20 5 HEBDHM CC(C)(C)[C@H]([N-]S(C)(=O)=O)C(=O)OCc1cnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000770558895 1078880806 /nfs/dbraw/zinc/88/08/06/1078880806.db2.gz PGNACERVRMNTCK-CQSZACIVSA-N -1 3 411.436 2.257 20 5 HEBDHM Cn1c2ccccc2sc1=N[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000766355408 1078911556 /nfs/dbraw/zinc/91/15/56/1078911556.db2.gz CXLZLKJNMCRVOW-UHFFFAOYSA-N -1 3 415.456 2.490 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCCOC[C@H]2CCCO2)c1 ZINC000741754362 1076620055 /nfs/dbraw/zinc/62/00/55/1076620055.db2.gz HHDFMJYCYAUJTL-GFCCVEGCSA-N -1 3 423.285 2.221 20 5 HEBDHM C[C@@H](CO[N-]C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc21)NC(=O)OC(C)(C)C ZINC000767161670 1079722448 /nfs/dbraw/zinc/72/24/48/1079722448.db2.gz BEIAJTJJEXEFJO-JTQLQIEISA-N -1 3 406.395 2.423 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2CCC3(CC2)OCCO3)c(Br)c1 ZINC000746637647 1081014902 /nfs/dbraw/zinc/01/49/02/1081014902.db2.gz QMOKITHVGUGWGM-UHFFFAOYSA-N -1 3 421.269 2.321 20 5 HEBDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])c(F)c2)cc1F ZINC000769639222 1081158860 /nfs/dbraw/zinc/15/88/60/1081158860.db2.gz MYAPCCVVYXBGIT-UHFFFAOYSA-N -1 3 422.387 2.402 20 5 HEBDHM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-]Nc1c(F)cccc1Cl)OCCO2 ZINC000769892890 1078647127 /nfs/dbraw/zinc/64/71/27/1078647127.db2.gz QDRHCKYYSCRNEF-UHFFFAOYSA-N -1 3 403.775 2.464 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H]2CCCCC23OCCO3)c1 ZINC000746471140 1079020266 /nfs/dbraw/zinc/02/02/66/1079020266.db2.gz FGKNIBPXSOZFAU-ZDUSSCGKSA-N -1 3 421.269 2.321 20 5 HEBDHM COc1ccc(C(=O)[N-]C(=O)CN2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000744421528 1077385685 /nfs/dbraw/zinc/38/56/85/1077385685.db2.gz JAJDPEDDIWAVRM-UHFFFAOYSA-N -1 3 413.430 2.403 20 5 HEBDHM O=c1[n-]nc(C2CCN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])CC2)o1 ZINC000786554817 1080683977 /nfs/dbraw/zinc/68/39/77/1080683977.db2.gz NCVHUETZVDVMHY-UHFFFAOYSA-N -1 3 404.351 2.064 20 5 HEBDHM C[C@H]1CN(Cc2cccc(C[N-]S(=O)(=O)c3csc([N+](=O)[O-])c3)c2)CCO1 ZINC000768808991 1080786749 /nfs/dbraw/zinc/78/67/49/1080786749.db2.gz DXCAWUKSBKVMIV-ZDUSSCGKSA-N -1 3 411.505 2.356 20 5 HEBDHM COc1cc([C@@H](C)[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)ccc1OCCO ZINC000768845343 1080822017 /nfs/dbraw/zinc/82/20/17/1080822017.db2.gz CYZQZKLAMCTEQS-SNVBAGLBSA-N -1 3 402.450 2.076 20 5 HEBDHM COC(=O)COc1ccc([C@H](C)[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768897394 1080837286 /nfs/dbraw/zinc/83/72/86/1080837286.db2.gz DCUUJLJVUOGQQH-JTQLQIEISA-N -1 3 400.434 2.248 20 5 HEBDHM C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)CC1(C)OCCO1 ZINC000746668823 1081104854 /nfs/dbraw/zinc/10/48/54/1081104854.db2.gz LAXHPOPSPFFQED-SNVBAGLBSA-N -1 3 423.285 2.425 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H](CO)c2ccsc2)c1 ZINC000770277384 1078804491 /nfs/dbraw/zinc/80/44/91/1078804491.db2.gz XJLZLOOXJJIHFX-NSHDSACASA-N -1 3 407.267 2.431 20 5 HEBDHM O=C(NCCc1ccccc1[N+](=O)[O-])c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000742008103 1076715675 /nfs/dbraw/zinc/71/56/75/1076715675.db2.gz WLSIXIMDAGMMCL-UHFFFAOYSA-N -1 3 407.423 2.147 20 5 HEBDHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]CCc2ccccc2[N+](=O)[O-])c(Cl)s1 ZINC000770687396 1078935882 /nfs/dbraw/zinc/93/58/82/1078935882.db2.gz ATRDJMVPGPZMPV-UHFFFAOYSA-N -1 3 424.909 2.234 20 5 HEBDHM C[C@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)CC1(C)OCCO1 ZINC000742301409 1076811980 /nfs/dbraw/zinc/81/19/80/1076811980.db2.gz GORLJZOUDLWTFB-JTQLQIEISA-N -1 3 423.285 2.425 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCCOC[C@H]2CCOC2)c1 ZINC000742301598 1076812017 /nfs/dbraw/zinc/81/20/17/1076812017.db2.gz JKGWNXLEDDWYFZ-LLVKDONJSA-N -1 3 423.285 2.079 20 5 HEBDHM COCCOCCCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742286332 1076816482 /nfs/dbraw/zinc/81/64/82/1076816482.db2.gz LZIYMCQHIDBULK-UHFFFAOYSA-N -1 3 411.274 2.079 20 5 HEBDHM Cc1cc(=O)n(C)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000768502547 1080595696 /nfs/dbraw/zinc/59/56/96/1080595696.db2.gz COCMLOHCHUGDRG-UHFFFAOYSA-N -1 3 402.226 2.165 20 5 HEBDHM Cc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cn(C)c1=O ZINC000768508020 1080597451 /nfs/dbraw/zinc/59/74/51/1080597451.db2.gz JYNRSVXJNNWOOH-UHFFFAOYSA-N -1 3 402.226 2.165 20 5 HEBDHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2ccc(Br)c([N+](=O)[O-])c2)o1 ZINC000770331566 1078815307 /nfs/dbraw/zinc/81/53/07/1078815307.db2.gz XTPYGJAWMKVMGC-UHFFFAOYSA-N -1 3 418.225 2.453 20 5 HEBDHM Cc1csc(Sc2ccc(C(=O)[N-]N3CC(=O)N(C)C3=O)cc2[N+](=O)[O-])n1 ZINC000770534090 1078887368 /nfs/dbraw/zinc/88/73/68/1078887368.db2.gz CJJZNLIGTDOKQV-UHFFFAOYSA-N -1 3 407.433 2.050 20 5 HEBDHM COC(=O)c1c[nH]c(=O)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)c1 ZINC000770725301 1078951177 /nfs/dbraw/zinc/95/11/77/1078951177.db2.gz QSCZXARIIXGYAZ-UHFFFAOYSA-N -1 3 401.784 2.245 20 5 HEBDHM COc1cc(CC[N-]S(=O)(=O)c2cccnc2Cl)c([N+](=O)[O-])cc1OC ZINC000738353163 1075997365 /nfs/dbraw/zinc/99/73/65/1075997365.db2.gz NADYFVRPJHLDCW-UHFFFAOYSA-N -1 3 401.828 2.181 20 5 HEBDHM CC(C)(C)[S@](=O)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742299687 1076822333 /nfs/dbraw/zinc/82/23/33/1076822333.db2.gz LLFODIRPDLQDSZ-OAQYLSRUSA-N -1 3 413.315 2.183 20 5 HEBDHM Cc1cc(S(=O)(=O)[N-]c2cc(S(C)(=O)=O)ccc2F)cc([N+](=O)[O-])c1F ZINC000768269832 1080451378 /nfs/dbraw/zinc/45/13/78/1080451378.db2.gz VCSKYXRAMCVZLF-UHFFFAOYSA-N -1 3 406.388 2.386 20 5 HEBDHM O=C(NC1CC1)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000786765662 1080808635 /nfs/dbraw/zinc/80/86/35/1080808635.db2.gz MVTXDIUGHUWMSC-UHFFFAOYSA-N -1 3 410.430 2.155 20 5 HEBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Nc1c(F)cccc1Cl ZINC000769892762 1078647136 /nfs/dbraw/zinc/64/71/36/1078647136.db2.gz KVYJNCSYXAZSFG-UHFFFAOYSA-N -1 3 403.775 2.479 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H]2c3ccccc3C[C@@H]2O)c1 ZINC000770552349 1078879369 /nfs/dbraw/zinc/87/93/69/1078879369.db2.gz XVMFQKOJAQPCHG-DZGCQCFKSA-N -1 3 413.249 2.294 20 5 HEBDHM O=[N+]([O-])c1ccccc1CCS(=O)(=O)[N-]Cc1nc(Cc2ccccc2)no1 ZINC000766784743 1079373022 /nfs/dbraw/zinc/37/30/22/1079373022.db2.gz WSBAUMUYVPIPMV-UHFFFAOYSA-N -1 3 402.432 2.231 20 5 HEBDHM COc1ccc(-n2cc(C[N-]S(=O)(=O)c3cc(C)c(F)c([N+](=O)[O-])c3)nn2)cc1 ZINC000771780303 1079501242 /nfs/dbraw/zinc/50/12/42/1079501242.db2.gz LLUBNLZYXBZPKP-UHFFFAOYSA-N -1 3 421.410 2.110 20 5 HEBDHM CC(=O)NC1CCC([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)CC1 ZINC000742288464 1076817674 /nfs/dbraw/zinc/81/76/74/1076817674.db2.gz VWTLPAFENNFWDL-UHFFFAOYSA-N -1 3 420.285 2.083 20 5 HEBDHM Cn1c(Cl)cnc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742289975 1076817835 /nfs/dbraw/zinc/81/78/35/1076817835.db2.gz PTRHECQKNBYAMV-UHFFFAOYSA-N -1 3 409.649 2.223 20 5 HEBDHM COC(=O)C1CCC([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)CC1 ZINC000742294647 1076820244 /nfs/dbraw/zinc/82/02/44/1076820244.db2.gz YDTDVWOKCOBTOS-UHFFFAOYSA-N -1 3 421.269 2.367 20 5 HEBDHM COc1cc(C)[nH]c(=N[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)n1 ZINC000746598947 1080743325 /nfs/dbraw/zinc/74/33/25/1080743325.db2.gz PCONBBHFXIGUDP-UHFFFAOYSA-N -1 3 407.330 2.026 20 5 HEBDHM COC(=O)[C@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)CC(C)C ZINC000742308441 1076814393 /nfs/dbraw/zinc/81/43/93/1076814393.db2.gz HTBUVDHLADUBSA-JTQLQIEISA-N -1 3 423.285 2.471 20 5 HEBDHM COc1ccc(OCCOC(=O)c2ccc([N-]S(C)(=O)=O)cc2)c([N+](=O)[O-])c1 ZINC000744542826 1077456747 /nfs/dbraw/zinc/45/67/47/1077456747.db2.gz BLQOOXYNQDHWNZ-UHFFFAOYSA-N -1 3 410.404 2.211 20 5 HEBDHM COCCNC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c1 ZINC000768882015 1080830653 /nfs/dbraw/zinc/83/06/53/1080830653.db2.gz LFFTYRHLYVWGRF-UHFFFAOYSA-N -1 3 419.868 2.487 20 5 HEBDHM CC(C)(C)OC(=O)N1CCN(c2n[nH]c([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)CC1 ZINC000746614989 1080867721 /nfs/dbraw/zinc/86/77/21/1080867721.db2.gz MGDFMWZVCSKPBK-UHFFFAOYSA-N -1 3 423.455 2.084 20 5 HEBDHM COC(=O)N1CCC([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000746639654 1081020628 /nfs/dbraw/zinc/02/06/28/1081020628.db2.gz ZJNBXGNNVQGOHA-UHFFFAOYSA-N -1 3 411.358 2.123 20 5 HEBDHM CC(C)(C)[S@@](=O)CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000746667453 1081101249 /nfs/dbraw/zinc/10/12/49/1081101249.db2.gz BXALIUOVTYIHIX-DEOSSOPVSA-N -1 3 402.416 2.439 20 5 HEBDHM CCOC(=O)c1nc(C2CCN(C(=O)c3cc(F)cc(C)c3[N+](=O)[O-])CC2)n[n-]1 ZINC000769766040 1078545688 /nfs/dbraw/zinc/54/56/88/1078545688.db2.gz DLMHURAPTGAQRO-UHFFFAOYSA-N -1 3 405.386 2.357 20 5 HEBDHM CCOC(=O)c1nnc(C2CCN(C(=O)c3cc(F)cc(C)c3[N+](=O)[O-])CC2)[n-]1 ZINC000769766040 1078545691 /nfs/dbraw/zinc/54/56/91/1078545691.db2.gz DLMHURAPTGAQRO-UHFFFAOYSA-N -1 3 405.386 2.357 20 5 HEBDHM CCOC(=O)c1nc(C2CCN(C(=O)C(F)(F)c3ccc([N+](=O)[O-])cc3)CC2)n[n-]1 ZINC000769767015 1078546193 /nfs/dbraw/zinc/54/61/93/1078546193.db2.gz PHTWIFBSFZOBBS-UHFFFAOYSA-N -1 3 423.376 2.388 20 5 HEBDHM CCOC(=O)c1nnc(C2CCN(C(=O)C(F)(F)c3ccc([N+](=O)[O-])cc3)CC2)[n-]1 ZINC000769767015 1078546196 /nfs/dbraw/zinc/54/61/96/1078546196.db2.gz PHTWIFBSFZOBBS-UHFFFAOYSA-N -1 3 423.376 2.388 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1[O-] ZINC000745651104 1078576976 /nfs/dbraw/zinc/57/69/76/1078576976.db2.gz RQQDKIWJKYUILR-UHFFFAOYSA-N -1 3 407.310 2.413 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1[O-] ZINC000745652930 1078577687 /nfs/dbraw/zinc/57/76/87/1078577687.db2.gz MTVMVYFEFFEMLF-UHFFFAOYSA-N -1 3 415.358 2.225 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1[O-] ZINC000745655411 1078578819 /nfs/dbraw/zinc/57/88/19/1078578819.db2.gz JTUYHYBHUDUTPA-UHFFFAOYSA-N -1 3 419.346 2.283 20 5 HEBDHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]Cc2ccccc2[N+](=O)[O-])c(Cl)s1 ZINC000770653521 1078940319 /nfs/dbraw/zinc/94/03/19/1078940319.db2.gz ZBUISYXNCXWFGH-UHFFFAOYSA-N -1 3 410.882 2.192 20 5 HEBDHM O=C(Cc1noc(-c2ccccc2[O-])n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000771085962 1079137247 /nfs/dbraw/zinc/13/72/47/1079137247.db2.gz AUCJYZMTWPMNSA-UHFFFAOYSA-N -1 3 409.402 2.242 20 5 HEBDHM COc1ncccc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742274442 1076807963 /nfs/dbraw/zinc/80/79/63/1076807963.db2.gz XYAFHPMDJVCDQW-UHFFFAOYSA-N -1 3 402.226 2.239 20 5 HEBDHM COC(=O)CCCCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742280888 1076809767 /nfs/dbraw/zinc/80/97/67/1076809767.db2.gz YLSYUZTUDPGDLO-UHFFFAOYSA-N -1 3 409.258 2.369 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCOc2cccnc2)c1 ZINC000742297856 1076821525 /nfs/dbraw/zinc/82/15/25/1076821525.db2.gz XTKGLPMROBFKQT-UHFFFAOYSA-N -1 3 402.226 2.110 20 5 HEBDHM CC1(C)[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)[C@@H]2CCO[C@@H]21 ZINC000742301899 1076822719 /nfs/dbraw/zinc/82/27/19/1076822719.db2.gz BDFFXFMNNILKAF-BIMULSAOSA-N -1 3 405.270 2.449 20 5 HEBDHM CCc1[nH]nc(C(=O)[N-]c2cc(S(=O)(=O)C(F)(F)F)ccc2OC)c1[N+](=O)[O-] ZINC000767815219 1080121488 /nfs/dbraw/zinc/12/14/88/1080121488.db2.gz QXZSDDIILBMPKG-UHFFFAOYSA-N -1 3 422.341 2.435 20 5 HEBDHM CC[C@H](C)[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)C(=O)OC ZINC000746639272 1081015569 /nfs/dbraw/zinc/01/55/69/1081015569.db2.gz WKZRIJBMAMQNRO-UFBFGSQYSA-N -1 3 409.258 2.223 20 5 HEBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2nc(C3CC3)no2)c(Br)c1 ZINC000746643959 1081029334 /nfs/dbraw/zinc/02/93/34/1081029334.db2.gz PHXCUPWGZCEBLB-UHFFFAOYSA-N -1 3 403.214 2.096 20 5 HEBDHM COC(=O)N1CCC[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1 ZINC000746658699 1081043480 /nfs/dbraw/zinc/04/34/80/1081043480.db2.gz VEEKGKUWZHRLPQ-VIFPVBQESA-N -1 3 411.358 2.123 20 5 HEBDHM COC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1[O-] ZINC000745650869 1078576324 /nfs/dbraw/zinc/57/63/24/1078576324.db2.gz MWAVGNMGZIIJIO-UHFFFAOYSA-N -1 3 407.310 2.413 20 5 HEBDHM O=C(CN1CCN(C(=O)c2ccccc2[O-])CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000746454751 1079004363 /nfs/dbraw/zinc/00/43/63/1079004363.db2.gz XLXRZOFAOHFIJN-UHFFFAOYSA-N -1 3 418.837 2.350 20 5 HEBDHM Cc1ccc(OS(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)c([N+](=O)[O-])c1 ZINC000771162739 1079177030 /nfs/dbraw/zinc/17/70/30/1079177030.db2.gz GMVXURXGSYKHPZ-UHFFFAOYSA-N -1 3 404.397 2.182 20 5 HEBDHM CC(C)[N-]S(=O)(=O)c1cc(C(=O)NCCc2ccccc2[N+](=O)[O-])ccc1F ZINC000742008137 1076716098 /nfs/dbraw/zinc/71/60/98/1076716098.db2.gz YETSTBUATWUOJR-UHFFFAOYSA-N -1 3 409.439 2.393 20 5 HEBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]Cc2cn3ccccc3n2)c1 ZINC000742271639 1076807130 /nfs/dbraw/zinc/80/71/30/1076807130.db2.gz LAKZHOWUIMTOAC-UHFFFAOYSA-N -1 3 411.237 2.484 20 5 HEBDHM CCn1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1=O ZINC000768498983 1080594342 /nfs/dbraw/zinc/59/43/42/1080594342.db2.gz MNRQWGDIVAZMKQ-UHFFFAOYSA-N -1 3 402.226 2.340 20 5 HEBDHM Cc1ccn(C)c(=O)c1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000768504606 1080596500 /nfs/dbraw/zinc/59/65/00/1080596500.db2.gz NAUKKVASBJRQCX-UHFFFAOYSA-N -1 3 402.226 2.165 20 5 HEBDHM O=C(c1ccc([O-])cc1)N1CCN(c2ccc([N+](=O)[O-])cc2N2CCOC2=O)CC1 ZINC000786767266 1080809127 /nfs/dbraw/zinc/80/91/27/1080809127.db2.gz VPYUVGQQEBYQTH-UHFFFAOYSA-N -1 3 412.402 2.219 20 5 HEBDHM COC(=O)COc1ccc([C@@H](C)[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1 ZINC000768897395 1080837317 /nfs/dbraw/zinc/83/73/17/1080837317.db2.gz DCUUJLJVUOGQQH-SNVBAGLBSA-N -1 3 400.434 2.248 20 5 HEBDHM O=C(C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)NCc1ccccc1 ZINC000746632080 1081017289 /nfs/dbraw/zinc/01/72/89/1081017289.db2.gz QVSDBSWWYIJEGV-UHFFFAOYSA-N -1 3 417.365 2.208 20 5 HEBDHM