smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(Br)c1 ZINC000016215246 539629267 /nfs/dbraw/zinc/62/92/67/539629267.db2.gz LDZKBNIJGGPJNB-HWKANZROSA-N -1 0 368.143 2.325 40 5 FEBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1ccccc1 ZINC000225068687 548730462 /nfs/dbraw/zinc/73/04/62/548730462.db2.gz OTDFFTHXQCCQOB-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM COCCCN1C(=O)S/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409236228 570585742 /nfs/dbraw/zinc/58/57/42/570585742.db2.gz FDKCAHKFFYGAKZ-XYOKQWHBSA-N -1 0 368.367 2.382 40 5 FEBBRM O=C([O-])CN(c1ccccc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113874193 206092943 /nfs/dbraw/zinc/09/29/43/206092943.db2.gz FPUFXPFWASJHHK-UHFFFAOYSA-N -1 0 354.315 2.014 40 5 FEBBRM O=C([O-])c1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000020142669 539672222 /nfs/dbraw/zinc/67/22/22/539672222.db2.gz YNPVDAOOSXBMKH-UHFFFAOYSA-N -1 0 371.349 2.382 40 5 FEBBRM CCc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225019144 548730060 /nfs/dbraw/zinc/73/00/60/548730060.db2.gz IDDXWUKPIPRODS-UHFFFAOYSA-N -1 0 364.379 2.437 40 5 FEBBRM CCc1nnc(S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])o1 ZINC000408631500 558688492 /nfs/dbraw/zinc/68/84/92/558688492.db2.gz JRQBUXUZUMWREB-WCIBSUBMSA-N -1 0 365.323 2.487 40 5 FEBBRM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000042665507 205097429 /nfs/dbraw/zinc/09/74/29/205097429.db2.gz UIBHHDWGHWHGRR-UHFFFAOYSA-N -1 0 370.408 2.108 40 5 FEBBRM O=C([O-])CN(c1cccc(F)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113875342 206092001 /nfs/dbraw/zinc/09/20/01/206092001.db2.gz NENBSQOMUJELBZ-UHFFFAOYSA-N -1 0 354.315 2.014 40 5 FEBBRM Cn1c(=O)sc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000225037761 548730420 /nfs/dbraw/zinc/73/04/20/548730420.db2.gz VWHUXCKTKWTDPF-UHFFFAOYSA-N -1 0 365.392 2.309 40 5 FEBBRM CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)[O-])c2ccccc2[N+](=O)[O-])CC1 ZINC000004241790 204128257 /nfs/dbraw/zinc/12/82/57/204128257.db2.gz HVUYNHZESWWKLB-CQSZACIVSA-N -1 0 365.386 2.273 40 5 FEBBRM O=C([O-])CN(c1cccc(F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113875548 206093438 /nfs/dbraw/zinc/09/34/38/206093438.db2.gz POYQFMZFXKVVOC-UHFFFAOYSA-N -1 0 354.315 2.014 40 5 FEBBRM Cn1c(=O)sc2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000225037355 548730459 /nfs/dbraw/zinc/73/04/59/548730459.db2.gz BRMYOXKXZWVDPP-UHFFFAOYSA-N -1 0 365.392 2.309 40 5 FEBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]1 ZINC000006480175 539428195 /nfs/dbraw/zinc/42/81/95/539428195.db2.gz FUXYEDJENFNIDU-OWOJBTEDSA-N -1 0 373.108 2.357 40 5 FEBBRM Cc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225016371 548730620 /nfs/dbraw/zinc/73/06/20/548730620.db2.gz UNEBXIPRMISBJN-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM Cc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000225026206 548730680 /nfs/dbraw/zinc/73/06/80/548730680.db2.gz WPGLVZNUXWGIGT-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM O=C([O-])c1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCc2ccccc2C1 ZINC000256046158 549710750 /nfs/dbraw/zinc/71/07/50/549710750.db2.gz DEDAARUPVWRMPS-UHFFFAOYSA-N -1 0 365.349 2.436 40 5 FEBBRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc(F)c2)cc1[N+](=O)[O-] ZINC000224781094 206463625 /nfs/dbraw/zinc/46/36/25/206463625.db2.gz LLPGGWRIDPBHSC-UHFFFAOYSA-N -1 0 368.342 2.322 40 5 FEBBRM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000019936605 220305908 /nfs/dbraw/zinc/30/59/08/220305908.db2.gz NXPPJVHFJCETMK-UHFFFAOYSA-N -1 0 363.351 2.149 40 5 FEBBRM O=C1[N-]C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)N1 ZINC000408917496 558690060 /nfs/dbraw/zinc/69/00/60/558690060.db2.gz VPOOXDPLZFXHBF-KPKJPENVSA-N -1 0 370.277 2.476 40 5 FEBBRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000409014754 558690343 /nfs/dbraw/zinc/69/03/43/558690343.db2.gz YJXXPDBLPZOGGN-LQGZHCLWSA-N -1 0 366.351 2.288 40 5 FEBBRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000205734545 571232032 /nfs/dbraw/zinc/23/20/32/571232032.db2.gz XTLHTVSTPQNUDO-WUXMJOGZSA-N -1 0 366.351 2.288 40 5 FEBBRM O=C([O-])CN(c1ccccc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225027174 548730108 /nfs/dbraw/zinc/73/01/08/548730108.db2.gz NQIPYIXZBLPGHZ-UHFFFAOYSA-N -1 0 354.315 2.014 40 5 FEBBRM O=C(Oc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1)c1ccco1 ZINC000033644241 539975160 /nfs/dbraw/zinc/97/51/60/539975160.db2.gz CWAAPTGZSCSOAJ-VOTSOKGWSA-N -1 0 369.289 2.366 40 5 FEBBRM CCOC(=O)C1=NN(c2cc([N+](=O)[O-])ccc2Cl)[C@@](C)(C(=O)[O-])C1 ZINC000071979533 541778167 /nfs/dbraw/zinc/77/81/67/541778167.db2.gz YOUFLRMZJWGFFI-CQSZACIVSA-N -1 0 355.734 2.221 40 5 FEBBRM COc1ccc(NC(C)=O)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000006262393 207134688 /nfs/dbraw/zinc/13/46/88/207134688.db2.gz UQOCICHRXLBXJN-UHFFFAOYSA-N -1 0 365.367 2.363 40 5 FEBBRM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000224672990 209789491 /nfs/dbraw/zinc/78/94/91/209789491.db2.gz CKKIORAMAMHPJR-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM CCOC(=O)C1=NN(c2ccc(Cl)c([N+](=O)[O-])c2)[C@@](C)(C(=O)[O-])C1 ZINC000071979671 541778223 /nfs/dbraw/zinc/77/82/23/541778223.db2.gz MXQGTKUDWQUFEY-CQSZACIVSA-N -1 0 355.734 2.221 40 5 FEBBRM Cc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000225016687 548730469 /nfs/dbraw/zinc/73/04/69/548730469.db2.gz KKPXEMRTRHGPAJ-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409010073 558690191 /nfs/dbraw/zinc/69/01/91/558690191.db2.gz JKNWRIJFNRAJEL-OTIXFSKASA-N -1 0 366.351 2.288 40 5 FEBBRM O=C([O-])c1c(C(=O)Nc2nnc(-c3ccncc3)s2)cccc1[N+](=O)[O-] ZINC000013388217 539586864 /nfs/dbraw/zinc/58/68/64/539586864.db2.gz NQKLUXIPBFCOKH-UHFFFAOYSA-N -1 0 371.334 2.459 40 5 FEBBRM O=c1nc2n(-c3ccc(N4CCOCC4)cc3)c3ccccc3cc-2c(=O)[n-]1 ZINC000005590249 132304518 /nfs/dbraw/zinc/30/45/18/132304518.db2.gz QLYOTQGZYKKZLX-UHFFFAOYSA-N -1 0 374.400 2.015 40 5 FEBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000020453721 525469797 /nfs/dbraw/zinc/46/97/97/525469797.db2.gz UJOQIZRRFULUMT-UHFFFAOYSA-N -1 0 367.339 2.454 40 5 FEBBRM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)c1 ZINC000223430339 548720675 /nfs/dbraw/zinc/72/06/75/548720675.db2.gz PVBIHZPSLHJZJI-UHFFFAOYSA-N -1 0 354.315 2.321 40 5 FEBBRM CCc1nc(SC(=Cc2cc([N+](=O)[O-])cc(OC)c2O)C(=O)[O-])n[nH]1 ZINC000408632288 558688425 /nfs/dbraw/zinc/68/84/25/558688425.db2.gz PRHRTXMYIUXKTI-BJMVGYQFSA-N -1 0 366.355 2.207 40 5 FEBBRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000224776818 571280048 /nfs/dbraw/zinc/28/00/48/571280048.db2.gz DCSLOKJTKTUEBG-UHFFFAOYSA-N -1 0 368.342 2.322 40 5 FEBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2c(Cl)ccc([N+](=O)[O-])c2Cl)[nH]1 ZINC000006224366 539424243 /nfs/dbraw/zinc/42/42/43/539424243.db2.gz DCRSNCORIKOEQT-HNQUOIGGSA-N -1 0 373.108 2.357 40 5 FEBBRM Cc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c1C ZINC000113880616 209339402 /nfs/dbraw/zinc/33/94/02/209339402.db2.gz BOHOEWCLDXDITL-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM O=C([O-])/C=C/c1cccc(NS(=O)(=O)Oc2ccccc2[N+](=O)[O-])c1 ZINC000020458630 527548168 /nfs/dbraw/zinc/54/81/68/527548168.db2.gz OIHUGNNVFQPBPZ-CMDGGOBGSA-N -1 0 364.335 2.428 40 5 FEBBRM Cc1ccccc1-c1noc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000223580938 548722162 /nfs/dbraw/zinc/72/21/62/548722162.db2.gz SMHGFAIBUKIUKZ-UHFFFAOYSA-N -1 0 374.378 2.432 40 5 FEBBRM Cc1cc(C)cc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000225018412 548730358 /nfs/dbraw/zinc/73/03/58/548730358.db2.gz YKEFUAARTKVQRW-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM Cc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113874122 209339051 /nfs/dbraw/zinc/33/90/51/209339051.db2.gz VYSKITNSVPMVON-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM COc1ccc([C@H](N)c2nc(-c3cc([N+](=O)[O-])ccc3[O-])n[nH]2)cc1OC ZINC000095533902 542982510 /nfs/dbraw/zinc/98/25/10/542982510.db2.gz YBZPYTQYPWKYQX-HNNXBMFYSA-N -1 0 371.353 2.151 40 5 FEBBRM COC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000223651867 548722188 /nfs/dbraw/zinc/72/21/88/548722188.db2.gz QCBQNSJIQLQHKU-UHFFFAOYSA-N -1 0 366.351 2.191 40 5 FEBBRM CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004241801 207009242 /nfs/dbraw/zinc/00/92/42/207009242.db2.gz ROSDMOMFZWIXBB-CQSZACIVSA-N -1 0 365.386 2.273 40 5 FEBBRM Cc1nnc(S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])o1 ZINC000408632600 558688437 /nfs/dbraw/zinc/68/84/37/558688437.db2.gz RTBHKEMFFVVWKV-JYOAFUTRSA-N -1 0 351.296 2.233 40 5 FEBBRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2F)cc1[N+](=O)[O-] ZINC000224776537 571280066 /nfs/dbraw/zinc/28/00/66/571280066.db2.gz FPOLQJSQDCTCOO-UHFFFAOYSA-N -1 0 368.342 2.322 40 5 FEBBRM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)c1 ZINC000005121326 207082019 /nfs/dbraw/zinc/08/20/19/207082019.db2.gz FKWBXHMXFVCHRE-UHFFFAOYSA-N -1 0 368.367 2.421 40 5 FEBBRM COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409050173 263520592 /nfs/dbraw/zinc/52/05/92/263520592.db2.gz ZVNHCGCUCLIVKL-RIYZIHGNSA-N -1 0 369.333 2.363 40 5 FEBBRM COCCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C1=O ZINC000409236156 570585545 /nfs/dbraw/zinc/58/55/45/570585545.db2.gz RNWSCFIXRLPNFL-KPKJPENVSA-N -1 0 368.367 2.382 40 5 FEBBRM O=C([O-])c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000020142866 539672701 /nfs/dbraw/zinc/67/27/01/539672701.db2.gz FJXUJNTUPIVBBD-UHFFFAOYSA-N -1 0 371.349 2.382 40 5 FEBBRM CCc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000113884766 543497822 /nfs/dbraw/zinc/49/78/22/543497822.db2.gz GGHRVLJYNAZNBA-UHFFFAOYSA-N -1 0 364.379 2.437 40 5 FEBBRM CCc1nnc(S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C(=O)[O-])o1 ZINC000408630877 558688499 /nfs/dbraw/zinc/68/84/99/558688499.db2.gz DLLBERGCYWEUTM-BJMVGYQFSA-N -1 0 367.339 2.472 40 5 FEBBRM O=C([O-])C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 ZINC000004720773 539391421 /nfs/dbraw/zinc/39/14/21/539391421.db2.gz QTULIYILBBHBQT-CYBMUJFWSA-N -1 0 358.306 2.269 40 5 FEBBRM Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C ZINC000225018789 222824941 /nfs/dbraw/zinc/82/49/41/222824941.db2.gz HQWZWYGIGOVIPM-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM O=C([O-])CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113876213 222501316 /nfs/dbraw/zinc/50/13/16/222501316.db2.gz VYXCVVWJMSSBBK-UHFFFAOYSA-N -1 0 354.315 2.014 40 5 FEBBRM COC(=O)c1ccccc1NC(=O)COc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000013187514 211027741 /nfs/dbraw/zinc/02/77/41/211027741.db2.gz FCZFSSFWEQTMJJ-UHFFFAOYSA-N -1 0 374.305 2.097 40 5 FEBBRM Cn1c(=O)sc2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000225037821 548730487 /nfs/dbraw/zinc/73/04/87/548730487.db2.gz RULUTRNUTCMVOX-UHFFFAOYSA-N -1 0 365.392 2.309 40 5 FEBBRM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)c(N2CCOCC2)c1 ZINC000020611813 539675803 /nfs/dbraw/zinc/67/58/03/539675803.db2.gz BUGSSZUOQKZEIX-UHFFFAOYSA-N -1 0 363.395 2.232 40 5 FEBBRM Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000113881039 222502024 /nfs/dbraw/zinc/50/20/24/222502024.db2.gz UBNOKZKUPAZZDL-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM COC(=O)c1ccc(NC(=O)COc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000217734763 548683915 /nfs/dbraw/zinc/68/39/15/548683915.db2.gz JGUFNQNXKMBSEY-UHFFFAOYSA-N -1 0 374.305 2.097 40 5 FEBBRM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1 ZINC000063146480 212032056 /nfs/dbraw/zinc/03/20/56/212032056.db2.gz KJSDATZWWNQFBC-UHFFFAOYSA-N -1 0 354.315 2.321 40 5 FEBBRM Cc1c(N(CC(=O)[O-])S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000224918970 548730629 /nfs/dbraw/zinc/73/06/29/548730629.db2.gz LLRWMNPJFJXEFB-UHFFFAOYSA-N -1 0 368.342 2.322 40 5 FEBBRM Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C ZINC000224742971 571279097 /nfs/dbraw/zinc/27/90/97/571279097.db2.gz TVKQZMCRLDWGRI-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM Cc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224764116 571279816 /nfs/dbraw/zinc/27/98/16/571279816.db2.gz NOSBWZRHDATURB-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM O=c1[nH]c(C=Cc2cc(Br)ccc2O)nc([O-])c1[N+](=O)[O-] ZINC000019119077 211201577 /nfs/dbraw/zinc/20/15/77/211201577.db2.gz BHJYAMDLERHIDN-DAFODLJHSA-N -1 0 354.116 2.022 40 5 FEBBRM Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000113880730 543497140 /nfs/dbraw/zinc/49/71/40/543497140.db2.gz BLSJKIHOBVHSEJ-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM Cc1cccc(N(CC(=O)[O-])S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000113880781 543497215 /nfs/dbraw/zinc/49/72/15/543497215.db2.gz ZUIVLQDKQCFTCJ-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM Cc1cccc(C)c1N(CC(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113881929 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353.312 2.218 40 5 FEBBRM O=c1nc2n(-c3cccc(F)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[n-]1 ZINC000005613746 539414070 /nfs/dbraw/zinc/41/40/70/539414070.db2.gz DOGZDQQADMWXLS-UHFFFAOYSA-N -1 0 352.281 2.226 40 5 FEBBRM Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000113873534 543497181 /nfs/dbraw/zinc/49/71/81/543497181.db2.gz OZQNYVIMLZBQBX-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM O=c1[nH]c2cc(Cl)c(S(=O)(=O)[N-]c3ccc([N+](=O)[O-])cc3)cc2o1 ZINC000223330836 548719796 /nfs/dbraw/zinc/71/97/96/548719796.db2.gz BRJMQLPSLDVAQK-UHFFFAOYSA-N -1 0 369.742 2.484 40 5 FEBBRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O ZINC000409020868 570713531 /nfs/dbraw/zinc/71/35/31/570713531.db2.gz UXIBEKNCKISUFX-XAPLUZPNSA-N -1 0 366.351 2.288 40 5 FEBBRM CCc1nc(SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])n[nH]1 ZINC000408630860 558688369 /nfs/dbraw/zinc/68/83/69/558688369.db2.gz DHCYTSRWLQDVKM-WCIBSUBMSA-N -1 0 364.339 2.222 40 5 FEBBRM 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350.352 2.183 40 5 FEBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1cccc([N+](=O)[O-])c1 ZINC000012495766 263370675 /nfs/dbraw/zinc/37/06/75/263370675.db2.gz DBYKZUNZDZJGAG-UHFFFAOYSA-N -1 0 362.323 2.335 40 5 FEBBRM O=C([O-])CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224757386 571279419 /nfs/dbraw/zinc/27/94/19/571279419.db2.gz MISABDMNGKXUFG-UHFFFAOYSA-N -1 0 372.305 2.153 40 5 FEBBRM Cc1ccc(C)c(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000225017834 222825017 /nfs/dbraw/zinc/82/50/17/222825017.db2.gz DOKNSEYAVKJYTA-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM CC1=N/C(=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)O1 ZINC000059484389 221126824 /nfs/dbraw/zinc/12/68/24/221126824.db2.gz IBVDLMQLAWHUKO-FPYGCLRLSA-N -1 0 374.090 2.221 40 5 FEBBRM Cc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000113873607 543497270 /nfs/dbraw/zinc/49/72/70/543497270.db2.gz MGJVUQKGMXGGPN-UHFFFAOYSA-N -1 0 350.352 2.183 40 5 FEBBRM 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IZCGVYHSTJDYGF-CQSZACIVSA-N -1 0 355.734 2.221 40 5 FEBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1ccc(F)cc1 ZINC000225080346 548730381 /nfs/dbraw/zinc/73/03/81/548730381.db2.gz SEZWJWZUUBAKSC-UHFFFAOYSA-N -1 0 368.342 2.322 40 5 FEBBRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409010068 558690374 /nfs/dbraw/zinc/69/03/74/558690374.db2.gz JKNWRIJFNRAJEL-LQGZHCLWSA-N -1 0 366.351 2.288 40 5 FEBBRM COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2cc2c(=O)[n-]c(=O)nc1-2 ZINC000000863728 210282428 /nfs/dbraw/zinc/28/24/28/210282428.db2.gz YWUPDKFWSVWNCX-UHFFFAOYSA-N -1 0 364.317 2.096 40 5 FEBBRM O=c1[nH]c2cc(Cl)c(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc2o1 ZINC000223328730 548719586 /nfs/dbraw/zinc/71/95/86/548719586.db2.gz KDAGWCXLRYRIMR-UHFFFAOYSA-N -1 0 369.742 2.484 40 5 FEBBRM O=C([O-])CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225032382 222825587 /nfs/dbraw/zinc/82/55/87/222825587.db2.gz STAOPRXQSDVJTF-UHFFFAOYSA-N -1 0 372.305 2.153 40 5 FEBBRM COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc([N+](=O)[O-])c1[O-] ZINC000033323558 539973840 /nfs/dbraw/zinc/97/38/40/539973840.db2.gz JQNWFLQFHSNEIK-RIYZIHGNSA-N -1 0 369.358 2.079 40 5 FEBBRM Cc1ccccc1-c1noc(C[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000041152676 540013338 /nfs/dbraw/zinc/01/33/38/540013338.db2.gz NGEQJJAGAZLCOJ-UHFFFAOYSA-N -1 0 374.378 2.432 40 5 FEBBRM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000005132818 539403488 /nfs/dbraw/zinc/40/34/88/539403488.db2.gz VLASMIDYFLQVSO-UHFFFAOYSA-N -1 0 350.352 2.413 40 5 FEBBRM Cc1ccc(C)c(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000113880104 543497096 /nfs/dbraw/zinc/49/70/96/543497096.db2.gz BYHVPNMWUPXNLC-UHFFFAOYSA-N -1 0 364.379 2.492 40 5 FEBBRM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1 ZINC000224918599 548730131 /nfs/dbraw/zinc/73/01/31/548730131.db2.gz XIXFKCRZCFIGQI-UHFFFAOYSA-N -1 0 368.342 2.322 40 5 FEBBRM COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409204901 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