smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ncc(-c3nn[n-]n3)s2)c([N+](=O)[O-])c1 ZINC000823644752 946460048 /nfs/dbraw/zinc/46/00/48/946460048.db2.gz LUBAIZUQXMOIFS-UHFFFAOYSA-N -2 1 398.342 0.940 20 5 GCBDML O=C([O-])[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)[C@H](O)Cc1ccccc1 ZINC000569671182 530500717 /nfs/dbraw/zinc/50/07/17/530500717.db2.gz DJJPXALZPVJHJT-ZWNOBZJWSA-N -2 1 386.407 0.991 20 5 GCBDML CC(C)[C@@H](C(=O)[O-])N1CC[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1=O ZINC000417444767 530850309 /nfs/dbraw/zinc/85/03/09/530850309.db2.gz DQUCFRRLBPLFHN-KWQFWETISA-N -2 1 391.427 0.645 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@@H](C[C@H](OC)C2CC2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000594573758 530869833 /nfs/dbraw/zinc/86/98/33/530869833.db2.gz RXWRMVWEJSGFEH-UWVGGRQHSA-N -2 1 376.391 0.358 20 5 GCBDML O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000738139227 599150548 /nfs/dbraw/zinc/15/05/48/599150548.db2.gz MWOSYJMNFCGJHN-UHFFFAOYSA-N -2 1 375.326 0.289 20 5 GCBDML O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2nn[n-]n2)nc1 ZINC000738139227 599150549 /nfs/dbraw/zinc/15/05/49/599150549.db2.gz MWOSYJMNFCGJHN-UHFFFAOYSA-N -2 1 375.326 0.289 20 5 GCBDML COc1cc(C)[n-]c(=NNS(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])n1 ZINC000831972453 601333861 /nfs/dbraw/zinc/33/38/61/601333861.db2.gz LAVLWTQPFUILQG-UHFFFAOYSA-N -2 1 383.342 0.705 20 5 GCBDML O=C([O-])N1CC([N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C1 ZINC000740489124 604414655 /nfs/dbraw/zinc/41/46/55/604414655.db2.gz MOIONSBXJIGJOO-UHFFFAOYSA-N -2 1 380.176 0.998 20 5 GCBDML O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2nnn[n-]2)s1 ZINC000823284772 606176901 /nfs/dbraw/zinc/17/69/01/606176901.db2.gz JMEFDSZWHOVJDJ-UHFFFAOYSA-N -2 1 380.367 0.955 20 5 GCBDML O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2nn[n-]n2)s1 ZINC000823284772 606176903 /nfs/dbraw/zinc/17/69/03/606176903.db2.gz JMEFDSZWHOVJDJ-UHFFFAOYSA-N -2 1 380.367 0.955 20 5 GCBDML Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)[N-]c1nn(C)cc1-c1nn[n-]n1 ZINC000822212893 606709632 /nfs/dbraw/zinc/70/96/32/606709632.db2.gz LTTUDTHOOJPFCL-UHFFFAOYSA-N -2 1 378.374 0.926 20 5 GCBDML O=[N+]([O-])c1ccc2[nH]nc([N-]S(=O)(=O)c3ccc(-c4nnn[n-]4)nc3)c2c1 ZINC000826499528 607985912 /nfs/dbraw/zinc/98/59/12/607985912.db2.gz MMDCSYBWRBLRLB-UHFFFAOYSA-N -2 1 387.341 0.847 20 5 GCBDML O=[N+]([O-])c1ccc2[nH]nc([N-]S(=O)(=O)c3ccc(-c4nn[n-]n4)nc3)c2c1 ZINC000826499528 607985913 /nfs/dbraw/zinc/98/59/13/607985913.db2.gz MMDCSYBWRBLRLB-UHFFFAOYSA-N -2 1 387.341 0.847 20 5 GCBDML CC(C)C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)C(=O)[O-] ZINC000824235653 608011021 /nfs/dbraw/zinc/01/10/21/608011021.db2.gz JFZQAHQDLIRVQW-MRVPVSSYSA-N -2 1 384.374 0.553 20 5 GCBDML O=C([O-])C1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCCCC1 ZINC000826461150 608011684 /nfs/dbraw/zinc/01/16/84/608011684.db2.gz HXXCYPJSCRAGMT-UHFFFAOYSA-N -2 1 396.385 0.841 20 5 GCBDML O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-]c1n[nH]cc1-c1nn[n-]n1)OCCO2 ZINC000826498153 608306232 /nfs/dbraw/zinc/30/62/32/608306232.db2.gz JBNLQFNTWURMCF-UHFFFAOYSA-N -2 1 394.329 0.070 20 5 GCBDML O=C([O-])[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)[C@H](O)Cc1ccccc1 ZINC000569671181 530500596 /nfs/dbraw/zinc/50/05/96/530500596.db2.gz DJJPXALZPVJHJT-MFKMUULPSA-N -2 1 386.407 0.991 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@@H](CC2(OC)CCC2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000593278954 530798010 /nfs/dbraw/zinc/79/80/10/530798010.db2.gz XWTVFNFHYMVBDY-VIFPVBQESA-N -2 1 376.391 0.502 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@H](C[C@H]2CCCOC2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000600664923 530931333 /nfs/dbraw/zinc/93/13/33/530931333.db2.gz CCRXDMWNCQOUOR-NXEZZACHSA-N -2 1 376.391 0.359 20 5 GCBDML CCOC(=O)CC[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)[O-] ZINC000277919827 530915227 /nfs/dbraw/zinc/91/52/27/530915227.db2.gz FCTIXWZRENCYFY-VIFPVBQESA-N -2 1 378.334 0.809 20 5 GCBDML Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000822623546 606709782 /nfs/dbraw/zinc/70/97/82/606709782.db2.gz ZLDURMUJCSTMJO-UHFFFAOYSA-N -2 1 384.765 0.963 20 5 GCBDML Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000822623412 606711275 /nfs/dbraw/zinc/71/12/75/606711275.db2.gz WFIVBDPSBRJSMQ-UHFFFAOYSA-N -2 1 384.765 0.963 20 5 GCBDML Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000822623412 606711277 /nfs/dbraw/zinc/71/12/77/606711277.db2.gz WFIVBDPSBRJSMQ-UHFFFAOYSA-N -2 1 384.765 0.963 20 5 GCBDML COC[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000776626241 641107636 /nfs/dbraw/zinc/10/76/36/641107636.db2.gz MHKFNEIKJZWRJQ-ZETCQYMHSA-N -2 1 383.176 0.735 20 5 GCBDML COC(=O)c1ccc(S(=O)(=O)[N-][C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1 ZINC000547899961 1184738546 /nfs/dbraw/zinc/73/85/46/1184738546.db2.gz KEMOHECUJXJCEP-LLVKDONJSA-N -2 1 398.349 0.949 20 5 GCBDML CCO[C@@H]1C[C@]([N-]S(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])(C(=O)[O-])C1(C)C ZINC000548685470 1186424292 /nfs/dbraw/zinc/42/42/92/1186424292.db2.gz MOJGNISMORHJDU-YGRLFVJLSA-N -2 1 390.418 0.748 20 5 GCBDML CCn1cc(S(=O)(=O)[N-]CCc2ccc(CC(=O)[O-])cc2)c([N+](=O)[O-])n1 ZINC000614346441 1193834472 /nfs/dbraw/zinc/83/44/72/1193834472.db2.gz XUTQPIFSGGHIOF-UHFFFAOYSA-N -2 1 382.398 0.959 20 5 GCBDML O=[N+]([O-])c1c(-c2nn[n-]n2)ccnc1[N-]c1ccn(CCN2CCOCC2)n1 ZINC000823629845 946457448 /nfs/dbraw/zinc/45/74/48/946457448.db2.gz JKOADBYCQCKIIP-UHFFFAOYSA-N -2 1 386.376 0.442 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c([N+](=O)[O-])n1 ZINC000560078975 530260277 /nfs/dbraw/zinc/26/02/77/530260277.db2.gz SASZMVGBBYUWFC-SCZZXKLOSA-N -2 1 378.407 0.746 20 5 GCBDML COC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-] ZINC000614363969 530309941 /nfs/dbraw/zinc/30/99/41/530309941.db2.gz DDJUTXFXGKSPSJ-ZETCQYMHSA-N -2 1 383.176 0.735 20 5 GCBDML O=C([O-])Cn1cc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)nn1 ZINC000325582541 530891371 /nfs/dbraw/zinc/89/13/71/530891371.db2.gz DHJKLCZOQXVJJN-UHFFFAOYSA-N -2 1 375.750 0.403 20 5 GCBDML Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])n1 ZINC000822619648 606709293 /nfs/dbraw/zinc/70/92/93/606709293.db2.gz COENSOZZGZBKLZ-UHFFFAOYSA-N -2 1 384.765 0.963 20 5 GCBDML Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])n1 ZINC000822619648 606709296 /nfs/dbraw/zinc/70/92/96/606709296.db2.gz COENSOZZGZBKLZ-UHFFFAOYSA-N -2 1 384.765 0.963 20 5 GCBDML COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1nn(C)cc1-c1nn[n-]n1 ZINC000821728380 606710613 /nfs/dbraw/zinc/71/06/13/606710613.db2.gz VMFYBBTXNLKGKM-UHFFFAOYSA-N -2 1 380.346 0.318 20 5 GCBDML NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)cc1 ZINC000822885731 607154606 /nfs/dbraw/zinc/15/46/06/607154606.db2.gz UYHWCDJJULLWKM-UHFFFAOYSA-N -2 1 389.353 0.675 20 5 GCBDML NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)cc1 ZINC000822885731 607154608 /nfs/dbraw/zinc/15/46/08/607154608.db2.gz UYHWCDJJULLWKM-UHFFFAOYSA-N -2 1 389.353 0.675 20 5 GCBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nn(C)cc1-c1nn[n-]n1 ZINC000826272019 608267876 /nfs/dbraw/zinc/26/78/76/608267876.db2.gz REMKZTAECXSCNH-UHFFFAOYSA-N -3 1 380.346 0.323 20 5 GCBDML O=C([O-])C[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000776444750 641096241 /nfs/dbraw/zinc/09/62/41/641096241.db2.gz OODDJNHOBTVPBF-ZCFIWIBFSA-N -3 1 397.159 0.564 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@H](Cn2nc(C)cc2C)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000547878624 1184733458 /nfs/dbraw/zinc/73/34/58/1184733458.db2.gz VSBMDDZDAWJOGC-SNVBAGLBSA-N -2 1 386.390 0.056 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@H](Cc2cccc(OC)c2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000614325675 1187419521 /nfs/dbraw/zinc/41/95/21/1187419521.db2.gz CXYJQKBMAKDKAZ-GFCCVEGCSA-N -2 1 398.397 0.794 20 5 GCBDML O=C([O-])c1cn(CC[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])nn1 ZINC000582523460 530327930 /nfs/dbraw/zinc/32/79/30/530327930.db2.gz DGNMWRVEPAMTQL-UHFFFAOYSA-N -2 1 375.750 0.516 20 5 GCBDML CC(C)[C@H](C(=O)[O-])N1CC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1=O ZINC000417444768 530850461 /nfs/dbraw/zinc/85/04/61/530850461.db2.gz DQUCFRRLBPLFHN-LDYMZIIASA-N -2 1 391.427 0.645 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@@H](C[C@H]2CCCOC2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000600664929 530931439 /nfs/dbraw/zinc/93/14/39/530931439.db2.gz CCRXDMWNCQOUOR-ZJUUUORDSA-N -2 1 376.391 0.359 20 5 GCBDML O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)c1ccc(-c2nnn[n-]2)nc1 ZINC000823285508 607322790 /nfs/dbraw/zinc/32/27/90/607322790.db2.gz UPZCHPUAGWDQRZ-UHFFFAOYSA-N -2 1 393.316 0.428 20 5 GCBDML O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)c1ccc(-c2nn[n-]n2)nc1 ZINC000823285508 607322791 /nfs/dbraw/zinc/32/27/91/607322791.db2.gz UPZCHPUAGWDQRZ-UHFFFAOYSA-N -2 1 393.316 0.428 20 5 GCBDML COC(=O)c1sc2[n-]c(Cn3cc([N+](=O)[O-])cn3)nc(=O)c2c1CC(=O)[O-] ZINC000737723837 600361448 /nfs/dbraw/zinc/36/14/48/600361448.db2.gz PPLZUTNPDPCKMP-UHFFFAOYSA-N -2 1 393.337 0.551 20 5 GCBDML O=C([O-])C1([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCS(=O)(=O)CC1 ZINC000833176897 601808716 /nfs/dbraw/zinc/80/87/16/601808716.db2.gz JGPBVVXUMJZVAD-UHFFFAOYSA-N -2 1 396.374 0.044 20 5 GCBDML CN(C)c1ncc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)cn1 ZINC000825883243 607682232 /nfs/dbraw/zinc/68/22/32/607682232.db2.gz DZOIOCCKTPMDPH-UHFFFAOYSA-N -2 1 391.373 0.432 20 5 GCBDML CN(C)c1ncc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)cn1 ZINC000825883243 607682233 /nfs/dbraw/zinc/68/22/33/607682233.db2.gz DZOIOCCKTPMDPH-UHFFFAOYSA-N -2 1 391.373 0.432 20 5 GCBDML CCn1cc(S(=O)(=O)[N-]C[C@H](Cc2ccc(O)cc2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000833683784 604508084 /nfs/dbraw/zinc/50/80/84/604508084.db2.gz XWKPAGWEFYRGOZ-NSHDSACASA-N -2 1 398.397 0.739 20 5 GCBDML NC(=O)COc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1 ZINC000833761496 605329113 /nfs/dbraw/zinc/32/91/13/605329113.db2.gz FXBHARUEISISBH-UHFFFAOYSA-N -2 1 395.349 0.958 20 5 GCBDML COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nn(C)cc1-c1nn[n-]n1 ZINC000821846736 606709243 /nfs/dbraw/zinc/70/92/43/606709243.db2.gz ZBPCHFMHIWLROT-UHFFFAOYSA-N -2 1 380.346 0.318 20 5 GCBDML Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2nn(C)cc2-c2nn[n-]n2)c1F ZINC000822213193 607155433 /nfs/dbraw/zinc/15/54/33/607155433.db2.gz YMCDJXWCOCWLBV-UHFFFAOYSA-N -2 1 382.337 0.757 20 5 GCBDML CC(C)(CCC(=O)[O-])NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000824152938 608011212 /nfs/dbraw/zinc/01/12/12/608011212.db2.gz UYHUANSOGYQUBV-UHFFFAOYSA-N -2 1 384.374 0.697 20 5 GCBDML Cn1cnc(S(=O)(=O)[N-][C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1Cl ZINC000776539756 641101142 /nfs/dbraw/zinc/10/11/42/641101142.db2.gz YASHGQOCUQFXBS-SNVBAGLBSA-N -2 1 388.789 0.956 20 5 GCBDML O=C([O-])CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000837285703 642268509 /nfs/dbraw/zinc/26/85/09/642268509.db2.gz XZASOIQFZJQQMY-SSDOTTSWSA-N -3 1 384.725 0.984 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@@H](Cc2cccc(OC)c2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000614325676 1187419404 /nfs/dbraw/zinc/41/94/04/1187419404.db2.gz CXYJQKBMAKDKAZ-LBPRGKRZSA-N -2 1 398.397 0.794 20 5 GCBDML CC[C@H](C)[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)C(=O)[O-] ZINC000825679839 947290274 /nfs/dbraw/zinc/29/02/74/947290274.db2.gz JNYIBLGJECLWAH-CPCISQLKSA-N -2 1 384.374 0.553 20 5 GCBDML O=C([O-])[C@@H](CN1CCOCC1)[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000275015475 530304286 /nfs/dbraw/zinc/30/42/86/530304286.db2.gz QPAPCERCMAJLCQ-SNVBAGLBSA-N -2 1 393.805 0.312 20 5 GCBDML O=C([O-])c1c([N-]S(=O)(=O)C[C@H]2CCCS(=O)(=O)C2)cccc1[N+](=O)[O-] ZINC000568003008 530477129 /nfs/dbraw/zinc/47/71/29/530477129.db2.gz UDBLKLLNDSYEQY-VIFPVBQESA-N -2 1 392.411 0.860 20 5 GCBDML O=C([O-])[C@@]1([N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CCOC1 ZINC000374444801 530895617 /nfs/dbraw/zinc/89/56/17/530895617.db2.gz WEFVOJKBTLVRJQ-LLVKDONJSA-N -2 1 395.187 0.879 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@@H](C[C@@H]2CCCOC2)C(=O)[O-])c([N+](=O)[O-])n1 ZINC000600664926 530931669 /nfs/dbraw/zinc/93/16/69/530931669.db2.gz CCRXDMWNCQOUOR-UWVGGRQHSA-N -2 1 376.391 0.359 20 5 GCBDML Cc1cc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)nc2)ccc1[N+](=O)[O-] ZINC000737282431 599157105 /nfs/dbraw/zinc/15/71/05/599157105.db2.gz DVVMRIRVUBJCHI-UHFFFAOYSA-N -2 1 389.353 0.597 20 5 GCBDML Cc1cc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)nc2)ccc1[N+](=O)[O-] ZINC000737282431 599157108 /nfs/dbraw/zinc/15/71/08/599157108.db2.gz DVVMRIRVUBJCHI-UHFFFAOYSA-N -2 1 389.353 0.597 20 5 GCBDML COC(=O)c1sc2[n-]c(Cn3nccc3[N+](=O)[O-])nc(=O)c2c1CC(=O)[O-] ZINC000831479560 604385987 /nfs/dbraw/zinc/38/59/87/604385987.db2.gz QLIAMEYVQNFUEU-UHFFFAOYSA-N -2 1 393.337 0.551 20 5 GCBDML CCn1cc(S(=O)(=O)[N-][C@H](C(=O)[O-])c2ccc(OC)cc2)c([N+](=O)[O-])n1 ZINC000564921890 604507030 /nfs/dbraw/zinc/50/70/30/604507030.db2.gz XMXZPWGMURONNA-LBPRGKRZSA-N -2 1 384.370 0.924 20 5 GCBDML NC(=O)c1cccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)c1 ZINC000822890542 607154175 /nfs/dbraw/zinc/15/41/75/607154175.db2.gz WYKYZINKOCBYHX-UHFFFAOYSA-N -2 1 389.353 0.675 20 5 GCBDML NC(=O)c1cccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)c1 ZINC000822890542 607154176 /nfs/dbraw/zinc/15/41/76/607154176.db2.gz WYKYZINKOCBYHX-UHFFFAOYSA-N -2 1 389.353 0.675 20 5 GCBDML Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)n1 ZINC000822622920 607156020 /nfs/dbraw/zinc/15/60/20/607156020.db2.gz KHGDCOISHRDNHH-UHFFFAOYSA-N -3 1 394.329 0.007 20 5 GCBDML Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nn(C)cc1-c1nn[n-]n1 ZINC000826267960 609313518 /nfs/dbraw/zinc/31/35/18/609313518.db2.gz DPNZUXRFGMYZTL-UHFFFAOYSA-N -2 1 382.337 0.757 20 5 GCBDML 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CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)s1 ZINC000516144985 530310782 /nfs/dbraw/zinc/31/07/82/530310782.db2.gz FMXUDOBDYCCVPC-UHFFFAOYSA-N -2 1 387.355 0.799 20 5 GCBDML O=C([O-])[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)[C@@H](O)Cc1ccccc1 ZINC000569671179 530500648 /nfs/dbraw/zinc/50/06/48/530500648.db2.gz DJJPXALZPVJHJT-GXFFZTMASA-N -2 1 386.407 0.991 20 5 GCBDML CC(C)[C@@H](C(=O)[O-])N1CC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1=O ZINC000417444766 530850271 /nfs/dbraw/zinc/85/02/71/530850271.db2.gz DQUCFRRLBPLFHN-KCJUWKMLSA-N -2 1 391.427 0.645 20 5 GCBDML O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000274982362 530867924 /nfs/dbraw/zinc/86/79/24/530867924.db2.gz LRFITAVTRWEQAD-MRVPVSSYSA-N -2 1 391.789 0.460 20 5 GCBDML O=C([O-])[C@@H](O)CC[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000274921746 530906593 /nfs/dbraw/zinc/90/65/93/530906593.db2.gz NCBWAHLCWZUTAA-QMMMGPOBSA-N -2 1 383.176 0.471 20 5 GCBDML 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