smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cc1[N+](=O)[O-] ZINC000392908548 972859172 /nfs/dbraw/zinc/85/91/72/972859172.db2.gz QQGGQIAHBDBSQA-UHFFFAOYSA-N -2 1 405.215 3.709 20 5 HHBDML Cc1c(COC(C)(C)C)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000432186119 978705320 /nfs/dbraw/zinc/70/53/20/978705320.db2.gz KJNPYQWBQGQRRW-UHFFFAOYSA-N -2 1 422.459 3.717 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)cc(NCC(F)(F)F)c1 ZINC000475787974 996371213 /nfs/dbraw/zinc/37/12/13/996371213.db2.gz KEWUZSUMNQXHSS-UHFFFAOYSA-N -2 1 423.344 3.523 20 5 HHBDML CC(C)(C)Oc1c(F)cc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1F ZINC000541124384 1011780622 /nfs/dbraw/zinc/78/06/22/1011780622.db2.gz LFDGAGNEVFUEKD-UHFFFAOYSA-N -2 1 402.375 3.557 20 5 HHBDML CCc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OCCCC(=O)[O-])c(C)c1 ZINC000514734413 1006094308 /nfs/dbraw/zinc/09/43/08/1006094308.db2.gz IWPACTJKJSVSHD-UHFFFAOYSA-N -2 1 422.459 3.510 20 5 HHBDML Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C)ccc1-n1cccc1C(=O)[O-] ZINC000110143273 969628698 /nfs/dbraw/zinc/62/86/98/969628698.db2.gz IAIQEOIFQOZTDT-UHFFFAOYSA-N -2 1 415.427 3.501 20 5 HHBDML CCCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1Cl ZINC000432191151 978707253 /nfs/dbraw/zinc/70/72/53/978707253.db2.gz HRJLPAIMYFZBOU-UHFFFAOYSA-N -2 1 414.823 3.536 20 5 HHBDML Cc1cc(C)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1c(C)cc(C)c(CC(=O)[O-])c1C ZINC000463443308 986422686 /nfs/dbraw/zinc/42/26/86/986422686.db2.gz JHFYSDVDPGAXGZ-UHFFFAOYSA-N -2 1 406.460 3.565 20 5 HHBDML Cn1c2ccccc2nc1-c1cccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000467085170 992390910 /nfs/dbraw/zinc/39/09/10/992390910.db2.gz MVRPMLKLGVMXIT-UHFFFAOYSA-N -2 1 424.438 3.655 20 5 HHBDML CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000484934340 997310707 /nfs/dbraw/zinc/31/07/07/997310707.db2.gz JSIHARFKTIVVCB-UHFFFAOYSA-N -2 1 418.349 3.675 20 5 HHBDML CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c2ccccc12 ZINC000485211112 997585324 /nfs/dbraw/zinc/58/53/24/997585324.db2.gz RUHVSEWDAUEXMU-UHFFFAOYSA-N -2 1 416.411 3.646 20 5 HHBDML Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])c([O-])cc3C)cn2)cc1 ZINC000499171807 1002558520 /nfs/dbraw/zinc/55/85/20/1002558520.db2.gz STRUYSDPPMFSOY-UHFFFAOYSA-N -2 1 415.427 3.905 20 5 HHBDML CC(C)Oc1ccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c(C(F)(F)F)c1 ZINC000517924323 1008059032 /nfs/dbraw/zinc/05/90/32/1008059032.db2.gz XAJPASWKOYSEFP-UHFFFAOYSA-N -2 1 420.365 3.907 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2-c2nc3ccccc3[nH]2)ccc1[O-] ZINC000520361267 1009498920 /nfs/dbraw/zinc/49/89/20/1009498920.db2.gz QQVISZYYVUTDKM-UHFFFAOYSA-N -2 1 410.411 3.645 20 5 HHBDML O=C([O-])c1c([N-]S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000547891972 1010462342 /nfs/dbraw/zinc/46/23/42/1010462342.db2.gz YKXSBDUOGDAYDI-UHFFFAOYSA-N -2 1 405.215 3.542 20 5 HHBDML Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)[N-]c1ccc(S[C@H](C)C(=O)[O-])cc1 ZINC000504704483 1000333630 /nfs/dbraw/zinc/33/36/30/1000333630.db2.gz WZYFNRIZHLEDRI-GFCCVEGCSA-N -2 1 410.473 3.578 20 5 HHBDML Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2ccc(S[C@H](C)C(=O)[O-])cc2)c1 ZINC000507580721 1002184784 /nfs/dbraw/zinc/18/47/84/1002184784.db2.gz DQQKLERXBQJFFQ-GFCCVEGCSA-N -2 1 410.473 3.578 20 5 HHBDML CC(C)(C)c1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000551475434 1010610142 /nfs/dbraw/zinc/61/01/42/1010610142.db2.gz QEIQNVQYQCVXQW-UHFFFAOYSA-N -2 1 406.460 3.710 20 5 HHBDML O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(CCC(F)(F)F)cc2)c1 ZINC000440285306 983706824 /nfs/dbraw/zinc/70/68/24/983706824.db2.gz TYGYUIZRDSCDRJ-UHFFFAOYSA-N -2 1 418.349 3.589 20 5 HHBDML CC[C@@H](Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)cc1)C(=O)[O-] ZINC000491584850 1000086120 /nfs/dbraw/zinc/08/61/20/1000086120.db2.gz XXAQRIPFZKFCIR-HNNXBMFYSA-N -2 1 406.460 3.666 20 5 HHBDML CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S[C@@H](C)C(=O)[O-])cc1 ZINC000504680779 1000323509 /nfs/dbraw/zinc/32/35/09/1000323509.db2.gz OHMIRAYFCCIIDQ-NSHDSACASA-N -2 1 410.473 3.523 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)c(OC(C)(C)C)c(F)c1 ZINC000543911881 1009499117 /nfs/dbraw/zinc/49/91/17/1009499117.db2.gz KNVSGFMUSWGVCX-UHFFFAOYSA-N -2 1 416.402 3.865 20 5 HHBDML Cc1cc(S(=O)(=O)[N-]c2ccc(-n3cccc3C(=O)[O-])c(C)c2)ccc1[N+](=O)[O-] ZINC000522358132 1010955186 /nfs/dbraw/zinc/95/51/86/1010955186.db2.gz TUSWBSKXWQDUKM-UHFFFAOYSA-N -2 1 415.427 3.501 20 5 HHBDML O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(COC3CCCC3)cc2)c1 ZINC000432190799 978706981 /nfs/dbraw/zinc/70/69/81/978706981.db2.gz HDTOIYVHWVQNFH-UHFFFAOYSA-N -2 1 420.443 3.553 20 5 HHBDML Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(S[C@H](C)C(=O)[O-])cc2)c1C ZINC000504680276 1000323488 /nfs/dbraw/zinc/32/34/88/1000323488.db2.gz KNPRTUNBBSWCGM-GFCCVEGCSA-N -2 1 410.473 3.578 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(OCc3ccc(F)cc3)c2)ccc1[O-] ZINC000026544130 964596915 /nfs/dbraw/zinc/59/69/15/964596915.db2.gz HIVOKCNGPRHMOA-UHFFFAOYSA-N -2 1 418.402 3.819 20 5 HHBDML CC[C@H](Cc1ccc([N-]S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)cc1)C(=O)[O-] ZINC000463782523 986773344 /nfs/dbraw/zinc/77/33/44/986773344.db2.gz LWGBWLCPMOCQMF-OAHLLOKOSA-N -2 1 406.460 3.666 20 5 HHBDML Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000481435555 994270503 /nfs/dbraw/zinc/27/05/03/994270503.db2.gz MRDNQODLHZKLLO-UHFFFAOYSA-N -2 1 405.215 3.709 20 5 HHBDML CCOc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)c(C(F)(F)F)c1 ZINC000499157020 1002541153 /nfs/dbraw/zinc/54/11/53/1002541153.db2.gz RVFVPHDKPHGRJN-UHFFFAOYSA-N -2 1 420.365 3.827 20 5 HHBDML O=C([O-])c1c([N-]S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-] ZINC000548557342 1010664839 /nfs/dbraw/zinc/66/48/39/1010664839.db2.gz XNWYZIPTUVNFEC-UHFFFAOYSA-N -2 1 405.215 3.542 20 5 HHBDML Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S[C@H](C)C(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000504702481 1000332597 /nfs/dbraw/zinc/33/25/97/1000332597.db2.gz HNDKKYJBUTVYLW-GFCCVEGCSA-N -2 1 410.473 3.578 20 5 HHBDML Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2ccc(S[C@@H](C)C(=O)[O-])cc2)c1 ZINC000507580723 1002185265 /nfs/dbraw/zinc/18/52/65/1002185265.db2.gz DQQKLERXBQJFFQ-LBPRGKRZSA-N -2 1 410.473 3.578 20 5 HHBDML Cc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1C ZINC000532037310 1006592274 /nfs/dbraw/zinc/59/22/74/1006592274.db2.gz JZXMQUTZVNGKFI-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(C[C@@H](C)C(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000542731179 1013643323 /nfs/dbraw/zinc/64/33/23/1013643323.db2.gz FWCLDYCUUJURFY-SNVBAGLBSA-N -2 1 412.851 3.621 20 5 HHBDML Cc1cc(C)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000463436817 986413819 /nfs/dbraw/zinc/41/38/19/986413819.db2.gz BQMFEKMBCCZKRF-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML CCCCOc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)c(C)c1 ZINC000471116068 989219717 /nfs/dbraw/zinc/21/97/17/989219717.db2.gz ZSUXMPFHNBTNHC-UHFFFAOYSA-N -2 1 408.432 3.581 20 5 HHBDML Cc1ccccc1COc1cccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000483135403 995995782 /nfs/dbraw/zinc/99/57/82/995995782.db2.gz AAYXSFFDXMZAPN-UHFFFAOYSA-N -2 1 414.439 3.989 20 5 HHBDML CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S[C@H](C)C(=O)[O-])cc1 ZINC000504680777 1000323582 /nfs/dbraw/zinc/32/35/82/1000323582.db2.gz OHMIRAYFCCIIDQ-LLVKDONJSA-N -2 1 410.473 3.523 20 5 HHBDML O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(CCC(F)(F)F)c2)c1 ZINC000441754204 984430980 /nfs/dbraw/zinc/43/09/80/984430980.db2.gz PWZNMCHZWJSVBI-UHFFFAOYSA-N -2 1 418.349 3.589 20 5 HHBDML Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000491599045 1000088102 /nfs/dbraw/zinc/08/81/02/1000088102.db2.gz NHPNFPZEFIJLEN-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1COc1ccccc1 ZINC000499168059 1002553764 /nfs/dbraw/zinc/55/37/64/1002553764.db2.gz ICQVQHFJZDYSST-UHFFFAOYSA-N -2 1 414.439 3.989 20 5 HHBDML Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)c(OCC(F)(F)F)c1 ZINC000499176398 1002564894 /nfs/dbraw/zinc/56/48/94/1002564894.db2.gz NTHDJQFCQAKFGV-UHFFFAOYSA-N -2 1 420.365 3.659 20 5 HHBDML CCOc1ccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c(C(F)(F)F)c1 ZINC000521237169 1010243680 /nfs/dbraw/zinc/24/36/80/1010243680.db2.gz XKCXTGDTSRLWMD-UHFFFAOYSA-N -2 1 406.338 3.519 20 5 HHBDML O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2CCC(F)(F)F)c1 ZINC000464836036 989078243 /nfs/dbraw/zinc/07/82/43/989078243.db2.gz KKIBHURFGIVSSQ-UHFFFAOYSA-N -2 1 418.349 3.589 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cc3)nc2)ccc1[O-] ZINC000511715887 1005289850 /nfs/dbraw/zinc/28/98/50/1005289850.db2.gz PJGFJCCUZXCTJU-UHFFFAOYSA-N -2 1 421.818 3.942 20 5 HHBDML Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1CC(F)(F)F ZINC000532038156 1006593404 /nfs/dbraw/zinc/59/34/04/1006593404.db2.gz SSJJBVXRCYGIMW-UHFFFAOYSA-N -2 1 418.349 3.507 20 5 HHBDML Cc1cc(Br)cc2c(=O)c(-c3noc(-c4ccc([N+](=O)[O-])[n-]4)n3)c[n-]c12 ZINC000545765874 1008855066 /nfs/dbraw/zinc/85/50/66/1008855066.db2.gz BMBWXBYBRXVHDM-UHFFFAOYSA-N -2 1 416.191 3.552 20 5 HHBDML Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000481431279 994266573 /nfs/dbraw/zinc/26/65/73/994266573.db2.gz DAFGCSPPQWHOPR-UHFFFAOYSA-N -2 1 405.215 3.709 20 5 HHBDML Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)[N-]c1ccc(S[C@@H](C)C(=O)[O-])cc1 ZINC000504704484 1000333527 /nfs/dbraw/zinc/33/35/27/1000333527.db2.gz WZYFNRIZHLEDRI-LBPRGKRZSA-N -2 1 410.473 3.578 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2COc2ccccc2)ccc1[O-] ZINC000515692980 1006593631 /nfs/dbraw/zinc/59/36/31/1006593631.db2.gz KTVSOUJQYICQOI-UHFFFAOYSA-N -2 1 400.412 3.680 20 5 HHBDML Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000484954744 997331808 /nfs/dbraw/zinc/33/18/08/997331808.db2.gz QHEAJYLHNMDIND-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc3[nH]c(-c4ccccc4)nc3c2)ccc1[O-] ZINC000491606568 1000089557 /nfs/dbraw/zinc/08/95/57/1000089557.db2.gz GUGXSLMZDOHVNU-UHFFFAOYSA-N -2 1 410.411 3.645 20 5 HHBDML O=C([O-])c1cc([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC000548573461 1010670526 /nfs/dbraw/zinc/67/05/26/1010670526.db2.gz KSUGWGWQEZWUQT-UHFFFAOYSA-N -2 1 405.215 3.542 20 5 HHBDML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000522691574 1011161020 /nfs/dbraw/zinc/16/10/20/1011161020.db2.gz BFBLFOJYZZRPEU-UHFFFAOYSA-N -2 1 414.395 3.886 20 5 HHBDML Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1 ZINC000542723424 1013635462 /nfs/dbraw/zinc/63/54/62/1013635462.db2.gz IMRVICAXGGXMGZ-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccc(F)cc2)nc1 ZINC000499164836 1002550390 /nfs/dbraw/zinc/55/03/90/1002550390.db2.gz BCDMZUMARLACRP-UHFFFAOYSA-N -2 1 419.390 3.736 20 5 HHBDML O=C([O-])c1cc([N-]S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)cc([N+](=O)[O-])c1 ZINC000548525068 1010656784 /nfs/dbraw/zinc/65/67/84/1010656784.db2.gz NNXHIQOACIZTHM-UHFFFAOYSA-N -2 1 405.215 3.542 20 5 HHBDML CC(C)Oc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1Cl ZINC000432181828 978702985 /nfs/dbraw/zinc/70/29/85/978702985.db2.gz GOORNEIHJUTYHG-UHFFFAOYSA-N -2 1 414.823 3.534 20 5 HHBDML O=C([O-])c1c([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000547901175 1010464834 /nfs/dbraw/zinc/46/48/34/1010464834.db2.gz PABQCMXMVMEYCV-UHFFFAOYSA-N -2 1 405.215 3.542 20 5 HHBDML CCOc1cc(-c2noc(-c3ccc([N+](=O)[O-])c([O-])c3)n2)cc(Br)c1[O-] ZINC000436938860 981634838 /nfs/dbraw/zinc/63/48/38/981634838.db2.gz KZWWCXLLNBNCDW-UHFFFAOYSA-N -2 1 422.191 3.884 20 5 HHBDML CC(C)CCOc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000471128994 989237053 /nfs/dbraw/zinc/23/70/53/989237053.db2.gz JJFDKFPVNVVAHE-UHFFFAOYSA-N -2 1 408.432 3.519 20 5 HHBDML Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1C ZINC000484920327 997295568 /nfs/dbraw/zinc/29/55/68/997295568.db2.gz MQHJYXLWFUOVRY-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2nc(C(C)C)no2)cc1 ZINC000499284961 1002696362 /nfs/dbraw/zinc/69/63/62/1002696362.db2.gz UMAFVTBDCNVVEB-UHFFFAOYSA-N -2 1 418.431 3.583 20 5 HHBDML CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000520769051 1009838989 /nfs/dbraw/zinc/83/89/89/1009838989.db2.gz XQNBHGAGUVZGNS-UHFFFAOYSA-N -2 1 418.349 3.675 20 5 HHBDML CC[C@H](Cc1ccc([N-]S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)cc1)C(=O)[O-] ZINC000548596477 1010675981 /nfs/dbraw/zinc/67/59/81/1010675981.db2.gz LZVQOIATWFIZMW-OAHLLOKOSA-N -2 1 406.460 3.666 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(Br)c2)ccc1[O-] ZINC000317147548 972655136 /nfs/dbraw/zinc/65/51/36/972655136.db2.gz BSLXTXSPCXGCQU-UHFFFAOYSA-N -2 1 407.629 3.517 20 5 HHBDML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(CCC(F)(F)F)cc2)ccc1[N+](=O)[O-] ZINC000471110383 989212923 /nfs/dbraw/zinc/21/29/23/989212923.db2.gz POZVOZOGXWUZAF-UHFFFAOYSA-N -2 1 418.349 3.589 20 5 HHBDML O=C([O-])c1sc(-c2ccccc2)cc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000514858639 1006174670 /nfs/dbraw/zinc/17/46/70/1006174670.db2.gz VEASDZPPACXSNV-UHFFFAOYSA-N -3 1 420.424 3.528 20 5 HHBDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc([C@H](C)CC(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000544099575 1009710676 /nfs/dbraw/zinc/71/06/76/1009710676.db2.gz SAQQLRWKYHBXRG-SNVBAGLBSA-N -2 1 412.851 3.936 20 5 HHBDML Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(S[C@@H](C)C(=O)[O-])cc2)c1C ZINC000504680277 1000323288 /nfs/dbraw/zinc/32/32/88/1000323288.db2.gz KNPRTUNBBSWCGM-LBPRGKRZSA-N -2 1 410.473 3.578 20 5 HHBDML Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)cc([N+](=O)[O-])c1C ZINC000548550837 1010662691 /nfs/dbraw/zinc/66/26/91/1010662691.db2.gz MWPKAHDWZARPCC-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C(C)(F)F)c1 ZINC000436176880 981235885 /nfs/dbraw/zinc/23/58/85/981235885.db2.gz RUOHXFVGJUCRKG-UHFFFAOYSA-N -2 1 400.359 3.514 20 5 HHBDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(C[C@H](C)C(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000542731178 1013643220 /nfs/dbraw/zinc/64/32/20/1013643220.db2.gz FWCLDYCUUJURFY-JTQLQIEISA-N -2 1 412.851 3.621 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)ccc1[O-] ZINC000318444576 972662544 /nfs/dbraw/zinc/66/25/44/972662544.db2.gz STGMUJURLWVJEF-UHFFFAOYSA-N -2 1 407.629 3.517 20 5 HHBDML O=C(Nc1cccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1)C1CCCCC1 ZINC000425960447 974064117 /nfs/dbraw/zinc/06/41/17/974064117.db2.gz XJBXQUSLDYOUJO-UHFFFAOYSA-N -2 1 419.459 3.620 20 5 HHBDML Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2C)cccc1C(F)(F)F ZINC000471138398 989249723 /nfs/dbraw/zinc/24/97/23/989249723.db2.gz YWSZLLGBXFVMRU-UHFFFAOYSA-N -2 1 418.349 3.729 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc(C(C)(C)C)nc2c1 ZINC000508230049 1002757935 /nfs/dbraw/zinc/75/79/35/1002757935.db2.gz CYGGWHVMTOZZPD-UHFFFAOYSA-N -2 1 405.432 3.848 20 5 HHBDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(CCCC(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000536197850 1011341777 /nfs/dbraw/zinc/34/17/77/1011341777.db2.gz JSLLCSNHAYAWPA-UHFFFAOYSA-N -2 1 412.851 3.765 20 5 HHBDML CC[C@H](Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)cc1)C(=O)[O-] ZINC000491584851 1000086217 /nfs/dbraw/zinc/08/62/17/1000086217.db2.gz XXAQRIPFZKFCIR-OAHLLOKOSA-N -2 1 406.460 3.666 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1 ZINC000499181873 1002571354 /nfs/dbraw/zinc/57/13/54/1002571354.db2.gz ZDRMNKKVHCWTME-UHFFFAOYSA-N -2 1 414.399 3.546 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2[nH]c(-c3ccco3)nc2c1 ZINC000499181873 1002571361 /nfs/dbraw/zinc/57/13/61/1002571361.db2.gz ZDRMNKKVHCWTME-UHFFFAOYSA-N -2 1 414.399 3.546 20 5 HHBDML CC[C@@H](Cc1ccc([N-]S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)cc1)C(=O)[O-] ZINC000548596476 1010675641 /nfs/dbraw/zinc/67/56/41/1010675641.db2.gz LZVQOIATWFIZMW-HNNXBMFYSA-N -2 1 406.460 3.666 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(-c3cnc(C4CC4)o3)cc2)ccc1[O-] ZINC000026548285 964596438 /nfs/dbraw/zinc/59/64/38/964596438.db2.gz UHQZXYUEMVCCCV-UHFFFAOYSA-N -2 1 401.400 3.634 20 5 HHBDML CCCCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c(C)c1 ZINC000432180226 978702693 /nfs/dbraw/zinc/70/26/93/978702693.db2.gz UZMJHOXRPSJQCF-UHFFFAOYSA-N -2 1 408.432 3.581 20 5 HHBDML CC[C@@H](Cc1ccc([N-]S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)cc1)C(=O)[O-] ZINC000463782522 986773580 /nfs/dbraw/zinc/77/35/80/986773580.db2.gz LWGBWLCPMOCQMF-HNNXBMFYSA-N -2 1 406.460 3.666 20 5 HHBDML Cc1cc(Br)c(F)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c([O-])cc1C ZINC000471985670 990152694 /nfs/dbraw/zinc/15/26/94/990152694.db2.gz STYLZCILESUTOS-UHFFFAOYSA-N -2 1 419.228 3.620 20 5 HHBDML Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S[C@@H](C)C(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000504702482 1000332654 /nfs/dbraw/zinc/33/26/54/1000332654.db2.gz HNDKKYJBUTVYLW-LBPRGKRZSA-N -2 1 410.473 3.578 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2SCC(F)(F)F)ccc1[O-] ZINC000024345668 963981853 /nfs/dbraw/zinc/98/18/53/963981853.db2.gz WVXRBRYHMUKAPP-UHFFFAOYSA-N -2 1 408.379 3.756 20 5 HHBDML COc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)cc(OC)c1C(C)C ZINC000484107902 996574224 /nfs/dbraw/zinc/57/42/24/996574224.db2.gz AZDDTUQKSDCVSZ-UHFFFAOYSA-N -2 1 410.448 3.550 20 5 HHBDML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc([N+](=O)[O-])c1 ZINC000484547355 996879405 /nfs/dbraw/zinc/87/94/05/996879405.db2.gz QJCVMPFOHOJFHF-UHFFFAOYSA-N -2 1 424.740 3.766 20 5 HHBDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc([C@@H](C)CC(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000544099574 1009710262 /nfs/dbraw/zinc/71/02/62/1009710262.db2.gz SAQQLRWKYHBXRG-JTQLQIEISA-N -2 1 412.851 3.936 20 5 HHBDML COc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1C(C)C ZINC000432729588 978951706 /nfs/dbraw/zinc/95/17/06/978951706.db2.gz QPSRHNBFYUHPBP-UHFFFAOYSA-N -2 1 408.432 3.534 20 5 HHBDML Cc1cc(C)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OCCCC(=O)[O-])c(C)c1 ZINC000463441061 986418835 /nfs/dbraw/zinc/41/88/35/986418835.db2.gz HLQBTGQQUCXXSW-UHFFFAOYSA-N -2 1 422.459 3.564 20 5 HHBDML Cc1nc(-c2ccccc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)cs1 ZINC000475838558 996406298 /nfs/dbraw/zinc/40/62/98/996406298.db2.gz XPSMBKKNZKXVIR-UHFFFAOYSA-N -2 1 405.457 3.842 20 5 HHBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc3nc(C(F)F)sc3c2)ccc1[O-] ZINC000507642452 1002243552 /nfs/dbraw/zinc/24/35/52/1002243552.db2.gz CJJWWWDQNLGRQM-UHFFFAOYSA-N -2 1 401.372 3.649 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)nc1 ZINC000499158081 1002543308 /nfs/dbraw/zinc/54/33/08/1002543308.db2.gz QEDQSIDVXVJUIK-UHFFFAOYSA-N -2 1 401.400 3.597 20 5 HHBDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)ccc1SCC(F)F ZINC000499282210 1002692794 /nfs/dbraw/zinc/69/27/94/1002692794.db2.gz CZAKHLTZDKCHMI-UHFFFAOYSA-N -2 1 422.406 3.906 20 5 HHBDML O=C([O-])c1cccc(Cl)c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000548526607 1010656765 /nfs/dbraw/zinc/65/67/65/1010656765.db2.gz AVNFXDJDVBXQSS-UHFFFAOYSA-N -2 1 424.740 3.766 20 5 HHBDML