smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N-]c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])cc(OC)c1 ZINC000004822415 204079041 /nfs/dbraw/zinc/07/90/41/204079041.db2.gz WERSVOBHAPUVRX-UHFFFAOYSA-N -1 0 391.771 2.828 50 5 GFBARM CCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1OC ZINC000004580706 204055402 /nfs/dbraw/zinc/05/54/02/204055402.db2.gz CDEBSDOGADQHIH-CQSZACIVSA-N -1 0 388.376 2.948 50 5 GFBARM CC(C)CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2C1=O ZINC000035877063 204998414 /nfs/dbraw/zinc/99/84/14/204998414.db2.gz MMTODQJNBUCEIV-UHFFFAOYSA-N -1 0 383.360 2.805 50 5 GFBARM CCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036035472 205003122 /nfs/dbraw/zinc/00/31/22/205003122.db2.gz RKFOOAFLMNNZEV-QFYYESIMSA-N -1 0 377.397 2.908 50 5 GFBARM O=C([O-])c1cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1O ZINC000001515811 570264116 /nfs/dbraw/zinc/26/41/16/570264116.db2.gz TXGCPJYTDLUJMH-UHFFFAOYSA-N -1 0 378.296 2.952 50 5 GFBARM CCCCn1c(=O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c([O-])[nH]c1=S ZINC000101763525 570833373 /nfs/dbraw/zinc/83/33/73/570833373.db2.gz DCMKEUDRZSORTA-GFCCVEGCSA-N -1 0 389.437 2.758 50 5 GFBARM CCn1cc(S(=O)(=O)[N-]c2ccc(C)c(C(F)(F)F)c2)c([N+](=O)[O-])n1 ZINC000083843361 570967915 /nfs/dbraw/zinc/96/79/15/570967915.db2.gz FBIZIVAAJMDJHV-UHFFFAOYSA-N -1 0 378.332 2.939 50 5 GFBARM CCCN1C(=S)N[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C(C(=O)OCC)=C1C ZINC000023219299 570987354 /nfs/dbraw/zinc/98/73/54/570987354.db2.gz DYCQRZLWGISFAB-OAHLLOKOSA-N -1 0 379.438 2.779 50 5 GFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccn(Cc3ccc(F)cc3)n2)c1 ZINC000014225581 570297352 /nfs/dbraw/zinc/29/73/52/570297352.db2.gz NRTDFXAESHYOPU-UHFFFAOYSA-N -1 0 376.369 2.780 50 5 GFBARM O=C([N-]CCCN(C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000004725173 570862844 /nfs/dbraw/zinc/86/28/44/570862844.db2.gz MXVJWXSUEDQBOY-UHFFFAOYSA-N -1 0 387.236 2.559 50 5 GFBARM COc1ccc2nc(NC(=O)C(=O)C=C([O-])c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102952607 570871872 /nfs/dbraw/zinc/87/18/72/570871872.db2.gz KDRIOGVFLPPVQT-UHFFFAOYSA-N -1 0 399.384 2.994 50 5 GFBARM O=C([O-])CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004521530 204051327 /nfs/dbraw/zinc/05/13/27/204051327.db2.gz LFZGBNATHRHOKZ-KRWDZBQOSA-N -1 0 399.403 2.516 50 5 GFBARM CCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000004580742 204055397 /nfs/dbraw/zinc/05/53/97/204055397.db2.gz FUVYNXBTVVNTJC-HNNXBMFYSA-N -1 0 388.376 2.948 50 5 GFBARM COC(=O)c1ccc([N-]S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000020491988 204722512 /nfs/dbraw/zinc/72/25/12/204722512.db2.gz ZBBLHWDNBBFBBJ-UHFFFAOYSA-N -1 0 375.362 2.664 50 5 GFBARM O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036073945 205003484 /nfs/dbraw/zinc/00/34/84/205003484.db2.gz RNNZFHRPUOSPBW-NVNXTCNLSA-N -1 0 399.384 2.975 50 5 GFBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc3c2OCC[C@@H]3O)ccc1Cl ZINC000170597591 551635658 /nfs/dbraw/zinc/63/56/58/551635658.db2.gz BIRSXOOBMAQREP-AWEZNQCLSA-N -1 0 384.797 2.865 50 5 GFBARM Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000004716035 204068316 /nfs/dbraw/zinc/06/83/16/204068316.db2.gz ULPCCVPSJJVZQG-AWEZNQCLSA-N -1 0 382.369 2.537 50 5 GFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc3nonc32)c(Br)c1 ZINC000408518529 534883314 /nfs/dbraw/zinc/88/33/14/534883314.db2.gz MHTQEJNETJLCJP-UHFFFAOYSA-N -1 0 399.182 2.694 50 5 GFBARM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H](C)CC)cc([N+](=O)[O-])c1[O-] ZINC000035812710 570457077 /nfs/dbraw/zinc/45/70/77/570457077.db2.gz JUVHKUXXJAYFMB-BJOHPYRUSA-N -1 0 393.396 2.669 50 5 GFBARM CC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001145062 570755014 /nfs/dbraw/zinc/75/50/14/570755014.db2.gz FLWLHWBRQFWTBA-UHFFFAOYSA-N -1 0 377.422 2.924 50 5 GFBARM CC(C)C(=O)Nc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000024451292 570862229 /nfs/dbraw/zinc/86/22/29/570862229.db2.gz WUITWJQYGWOJLC-UHFFFAOYSA-N -1 0 377.422 2.668 50 5 GFBARM COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000003880039 204020809 /nfs/dbraw/zinc/02/08/09/204020809.db2.gz CMLSOANBAOXYQA-UHFFFAOYSA-N -1 0 388.380 2.539 50 5 GFBARM O=C([O-])CCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004521531 204050613 /nfs/dbraw/zinc/05/06/13/204050613.db2.gz LFZGBNATHRHOKZ-QGZVFWFLSA-N -1 0 399.403 2.516 50 5 GFBARM NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccc([N+](=O)[O-])cc1Cl ZINC000102095282 205629278 /nfs/dbraw/zinc/62/92/78/205629278.db2.gz OINHGNWQWSYLOO-UHFFFAOYSA-N -1 0 381.688 2.907 50 5 GFBARM COc1ccc(-c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1 ZINC000005204194 570506093 /nfs/dbraw/zinc/50/60/93/570506093.db2.gz LXXVGTLQZHWTQP-UHFFFAOYSA-N -1 0 386.389 2.861 50 5 GFBARM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001128027 570754648 /nfs/dbraw/zinc/75/46/48/570754648.db2.gz PXZUROVHYIEDKV-LBPRGKRZSA-N -1 0 377.422 2.924 50 5 GFBARM Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc3c2C(=O)NC3)cc1[N+](=O)[O-] ZINC000012752835 571005537 /nfs/dbraw/zinc/00/55/37/571005537.db2.gz FTSXSJRMTCGTQL-UHFFFAOYSA-N -1 0 381.797 2.601 50 5 GFBARM Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCC(=O)[O-] ZINC000004624237 204057770 /nfs/dbraw/zinc/05/77/70/204057770.db2.gz PWRCOFPQHNKLSM-UHFFFAOYSA-N -1 0 380.429 2.508 50 5 GFBARM CC(C)Cn1c(=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c([O-])c2ccccc21 ZINC000100331697 570353340 /nfs/dbraw/zinc/35/33/40/570353340.db2.gz BQSFEUOKRHXQLF-UHFFFAOYSA-N -1 0 388.405 2.980 50 5 GFBARM Cc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000035832839 570461085 /nfs/dbraw/zinc/46/10/85/570461085.db2.gz CAXBMMDDYJGQBV-SFHVURJKSA-N -1 0 397.387 2.980 50 5 GFBARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])N1CCCC1 ZINC000006623384 570506932 /nfs/dbraw/zinc/50/69/32/570506932.db2.gz NWXGYHPEWWVDEO-UHFFFAOYSA-N -1 0 393.396 2.771 50 5 GFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ncn(Cc2cccc(Cl)c2)n1 ZINC000017080474 204607474 /nfs/dbraw/zinc/60/74/74/204607474.db2.gz QZEHQYUVUFSNLH-UHFFFAOYSA-N -1 0 393.812 2.689 50 5 GFBARM CCOc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br ZINC000005065132 551096188 /nfs/dbraw/zinc/09/61/88/551096188.db2.gz SYFLPGCYSWAZON-HWKANZROSA-N -1 0 382.170 2.715 50 5 GFBARM Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2NCCO)c(Cl)c1 ZINC000026540622 551121928 /nfs/dbraw/zinc/12/19/28/551121928.db2.gz HPIVDRFZYHJFOY-UHFFFAOYSA-N -1 0 385.829 2.762 50 5 GFBARM CCCCn1c(=O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])[nH]c1=S ZINC000101495445 570825593 /nfs/dbraw/zinc/82/55/93/570825593.db2.gz MCEZXNCIZBSDSQ-GFCCVEGCSA-N -1 0 389.437 2.758 50 5 GFBARM COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c1[O-] ZINC000015011076 207039739 /nfs/dbraw/zinc/03/97/39/207039739.db2.gz ZCJSDDSJTBVOCF-ZROIWOOFSA-N -1 0 385.401 2.913 50 5 GFBARM O=C1CCCCN1c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005329776 136194781 /nfs/dbraw/zinc/19/47/81/136194781.db2.gz DMVRCCNQGMOBPB-UHFFFAOYSA-N -1 0 375.406 2.913 50 5 GFBARM CCOc1ccc2nc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000004877595 551094786 /nfs/dbraw/zinc/09/47/86/551094786.db2.gz WTTMDRPCRLGHOM-UHFFFAOYSA-N -1 0 379.419 2.826 50 5 GFBARM COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000035979493 570490204 /nfs/dbraw/zinc/49/02/04/570490204.db2.gz RJPGQIGPUJXVLX-AWNIVKPZSA-N -1 0 387.323 2.541 50 5 GFBARM CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036128364 570546025 /nfs/dbraw/zinc/54/60/25/570546025.db2.gz MHXSVBBJERLNGI-GOSISDBHSA-N -1 0 397.387 2.714 50 5 GFBARM CCc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1[N+](=O)[O-] ZINC000026544287 207315785 /nfs/dbraw/zinc/31/57/85/207315785.db2.gz MOBMPDXCEYRYKM-UHFFFAOYSA-N -1 0 392.437 2.522 50 5 GFBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc3c2OCC[C@H]3O)ccc1Cl ZINC000170597592 551635810 /nfs/dbraw/zinc/63/58/10/551635810.db2.gz BIRSXOOBMAQREP-CQSZACIVSA-N -1 0 384.797 2.865 50 5 GFBARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000004980366 570385825 /nfs/dbraw/zinc/38/58/25/570385825.db2.gz HUNQPHOYELSISH-UHFFFAOYSA-N -1 0 380.378 2.581 50 5 GFBARM COc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1N1CCCC1=O ZINC000005329665 570554722 /nfs/dbraw/zinc/55/47/22/570554722.db2.gz GCUFNZFLHKITMW-UHFFFAOYSA-N -1 0 391.405 2.531 50 5 GFBARM COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1N1CCCC1=O ZINC000005329666 570554932 /nfs/dbraw/zinc/55/49/32/570554932.db2.gz BLGNNASLLNMUEK-UHFFFAOYSA-N -1 0 391.405 2.531 50 5 GFBARM O=C1CCCN1c1cccc([N-]S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])c1 ZINC000012552527 570856254 /nfs/dbraw/zinc/85/62/54/570856254.db2.gz ZVSQLOCMJGRXNL-UHFFFAOYSA-N -1 0 379.369 2.662 50 5 GFBARM CCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000004580741 570911201 /nfs/dbraw/zinc/91/12/01/570911201.db2.gz FUVYNXBTVVNTJC-OAHLLOKOSA-N -1 0 388.376 2.948 50 5 GFBARM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2c(F)c(F)c(Br)c(F)c2F)n1 ZINC000002779643 654438122 /nfs/dbraw/zinc/43/81/22/654438122.db2.gz QXLNPEHUEPWMPZ-UHFFFAOYSA-N -1 0 397.082 2.900 50 5 GFBARM CC(C)(C)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000006211631 570342786 /nfs/dbraw/zinc/34/27/86/570342786.db2.gz HIXNHFPMQBELNN-UHFFFAOYSA-N -1 0 377.422 2.924 50 5 GFBARM O=C([O-])C[C@]1(C(=O)Nc2ccc(F)cc2)CC(c2ccc([N+](=O)[O-])cc2)=NO1 ZINC000006754819 570570902 /nfs/dbraw/zinc/57/09/02/570570902.db2.gz BZMIXGBOXLFQNH-SFHVURJKSA-N -1 0 387.323 2.711 50 5 GFBARM Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000004716036 570856569 /nfs/dbraw/zinc/85/65/69/570856569.db2.gz ULPCCVPSJJVZQG-CQSZACIVSA-N -1 0 382.369 2.537 50 5 GFBARM O=C([O-])[C@@H]1Cc2cc([N+](=O)[O-])ccc2N(CCCCC(=O)c2cccnc2)C1=O ZINC000009135240 221071277 /nfs/dbraw/zinc/07/12/77/221071277.db2.gz VGMQQGPUWQQJFI-MRXNPFEDSA-N -1 0 397.387 2.633 50 5 GFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000006623234 570506820 /nfs/dbraw/zinc/50/68/20/570506820.db2.gz IVVWWYWEIDRRLY-UHFFFAOYSA-N -1 0 380.378 2.566 50 5 GFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnn(Cc3ccccc3F)c2)c1 ZINC000006373296 570707902 /nfs/dbraw/zinc/70/79/02/570707902.db2.gz MYEUDYAMONXVOF-UHFFFAOYSA-N -1 0 376.369 2.780 50 5 GFBARM O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1 ZINC000004758584 570963448 /nfs/dbraw/zinc/96/34/48/570963448.db2.gz FYCKFNSMDWLAEQ-UHFFFAOYSA-N -1 0 381.211 2.879 50 5 GFBARM C[C@@H](O)C[C@@H]1CCCN1C(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC000252496910 570476391 /nfs/dbraw/zinc/47/63/91/570476391.db2.gz PUVMCLBUWGPKEY-PWSUYJOCSA-N -1 0 394.815 2.515 50 5 GFBARM CCOC(=O)c1cccc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)c1 ZINC000013943480 207004915 /nfs/dbraw/zinc/00/49/15/207004915.db2.gz NMNABUOSAWUNQQ-SOFGYWHQSA-N -1 0 397.343 2.991 50 5 GFBARM O=C(NC1CC1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006316178 570376810 /nfs/dbraw/zinc/37/68/10/570376810.db2.gz OYSRMSVMVPVYKX-UHFFFAOYSA-N -1 0 395.824 2.941 50 5 GFBARM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H](C)CC)cc([N+](=O)[O-])c1[O-] ZINC000035812713 570457291 /nfs/dbraw/zinc/45/72/91/570457291.db2.gz JUVHKUXXJAYFMB-PSLIRLAXSA-N -1 0 393.396 2.669 50 5 GFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ncn(Cc3cccc(Cl)c3)n2)c1 ZINC000006373290 570707924 /nfs/dbraw/zinc/70/79/24/570707924.db2.gz TYPPYJXNCNTEJI-UHFFFAOYSA-N -1 0 393.812 2.689 50 5 GFBARM Nc1ccc(S(=O)(=O)[N-]c2nccc(/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000004662684 570811628 /nfs/dbraw/zinc/81/16/28/570811628.db2.gz OBPIXZWOIURTTG-LZCJLJQNSA-N -1 0 397.416 2.938 50 5 GFBARM O=C(COc1ccccc1[N+](=O)[O-])n1cc(C(=O)c2cc(F)ccc2[O-])cn1 ZINC000014166287 207011706 /nfs/dbraw/zinc/01/17/06/207011706.db2.gz VSWAYKRPQCVKQX-UHFFFAOYSA-N -1 0 385.307 2.586 50 5 GFBARM COc1ccc(-c2nn3c(CCCC(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000032934910 207421836 /nfs/dbraw/zinc/42/18/36/207421836.db2.gz GKEHGSFLOSMGJW-UHFFFAOYSA-N -1 0 390.399 2.721 50 5 GFBARM Nc1ccc(S(=O)(=O)[N-]c2nccc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000005051679 570406540 /nfs/dbraw/zinc/40/65/40/570406540.db2.gz GUNSUUZSYYWEAY-QPJJXVBHSA-N -1 0 397.416 2.938 50 5 GFBARM C[C@@H]1c2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N(CCC3)C1=O ZINC000101078699 570794034 /nfs/dbraw/zinc/79/40/34/570794034.db2.gz HGASXFTWMPUWII-LLVKDONJSA-N -1 0 387.417 2.792 50 5 GFBARM O=C([O-])C[C@@H](NS(=O)(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686998 570831190 /nfs/dbraw/zinc/83/11/90/570831190.db2.gz OFIWXWWFEMWKDC-CQSZACIVSA-N -1 0 384.797 2.743 50 5 GFBARM CC(C)Cn1c(=O)cc([O-])nc1S[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000071794625 570893904 /nfs/dbraw/zinc/89/39/04/570893904.db2.gz DSXARZGPGQUYOQ-LLVKDONJSA-N -1 0 392.437 2.632 50 5 GFBARM Cc1cc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C ZINC000009234355 206779855 /nfs/dbraw/zinc/77/98/55/206779855.db2.gz JUYKBLCONFUWBN-HWKANZROSA-N -1 0 398.331 2.927 50 5 GFBARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000024153041 207288658 /nfs/dbraw/zinc/28/86/58/207288658.db2.gz BXRVJWHQDDQNQU-UHFFFAOYSA-N -1 0 384.797 3.000 50 5 GFBARM O=C(c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCC1 ZINC000005027808 570398456 /nfs/dbraw/zinc/39/84/56/570398456.db2.gz BQKOFYRVNWNLRO-UHFFFAOYSA-N -1 0 375.406 2.632 50 5 GFBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000001772185 570422852 /nfs/dbraw/zinc/42/28/52/570422852.db2.gz PSXTULZHACGXKU-UHFFFAOYSA-N -1 0 394.390 2.697 50 5 GFBARM COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1[N+](=O)[O-] ZINC000002238240 570719441 /nfs/dbraw/zinc/71/94/41/570719441.db2.gz AYFYIIIEAKSAFL-UHFFFAOYSA-N -1 0 389.389 2.737 50 5 GFBARM COc1cc([N-]S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc(OC)c1 ZINC000020491910 210341111 /nfs/dbraw/zinc/34/11/11/210341111.db2.gz AJEPIULHCVTVGI-UHFFFAOYSA-N -1 0 377.378 2.894 50 5 GFBARM O=C1CCc2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CCC3 ZINC000005154092 136194589 /nfs/dbraw/zinc/19/45/89/136194589.db2.gz ZLRUSNBPAHUDJW-UHFFFAOYSA-N -1 0 387.417 2.621 50 5 GFBARM COC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000047383507 551153222 /nfs/dbraw/zinc/15/32/22/551153222.db2.gz IICZNBBTRZFCNJ-UHFFFAOYSA-N -1 0 388.760 2.975 50 5 GFBARM Cn1ncc([N+](=O)[O-])c1C(=O)[N-]c1c(F)c(F)c(Br)c(F)c1F ZINC000006827390 570625367 /nfs/dbraw/zinc/62/53/67/570625367.db2.gz BWNJAWUCPMZPLY-UHFFFAOYSA-N -1 0 397.082 2.900 50 5 GFBARM C[C@@H](O)C[C@H]1CCCN1C(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC000252496911 570975716 /nfs/dbraw/zinc/97/57/16/570975716.db2.gz PUVMCLBUWGPKEY-ZYHUDNBSSA-N -1 0 394.815 2.515 50 5 GFBARM O=C(/C=C\c1ccc(F)cc1[N+](=O)[O-])[N-]S(=O)(=O)/C=C\c1ccccc1 ZINC000221760112 570884888 /nfs/dbraw/zinc/88/48/88/570884888.db2.gz FUBIFXSRJGIYJV-MNAJIYKBSA-N -1 0 376.365 2.864 50 5 GFBARM O=C([O-])/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 ZINC000002272188 654436115 /nfs/dbraw/zinc/43/61/15/654436115.db2.gz MFOZXROSMSPFPB-YFHOEESVSA-N -1 0 381.138 2.806 50 5 GFBARM Cc1cc(C)c(S(=O)(=O)[N-]NC(=S)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000002857371 209391607 /nfs/dbraw/zinc/39/16/07/209391607.db2.gz VPCJHCBXBPAZLZ-UHFFFAOYSA-N -1 0 394.478 2.700 50 5 GFBARM CCOc1ccc([N-]S(=O)(=O)c2cccc(F)c2C(=O)OC)c([N+](=O)[O-])c1 ZINC000095447948 211241084 /nfs/dbraw/zinc/24/10/84/211241084.db2.gz AQYNAMVEGTUAIE-UHFFFAOYSA-N -1 0 398.368 2.720 50 5 GFBARM Cc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000035832837 570461013 /nfs/dbraw/zinc/46/10/13/570461013.db2.gz CAXBMMDDYJGQBV-GOSISDBHSA-N -1 0 397.387 2.980 50 5 GFBARM COc1ccc(-c2cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)nn1 ZINC000005204193 570506114 /nfs/dbraw/zinc/50/61/14/570506114.db2.gz SITBUGDKJQTQSZ-UHFFFAOYSA-N -1 0 386.389 2.861 50 5 GFBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)C)cc1[N+](=O)[O-] ZINC000004877419 209536939 /nfs/dbraw/zinc/53/69/39/209536939.db2.gz NNKCYCIOXKPFLK-UHFFFAOYSA-N -1 0 377.422 2.842 50 5 GFBARM COc1cc(C(=O)[N-]c2nnc(C(F)(F)F)s2)c([N+](=O)[O-])cc1OC ZINC000001150191 209306666 /nfs/dbraw/zinc/30/66/66/209306666.db2.gz VFNMJMQBWUDZSY-UHFFFAOYSA-N -1 0 378.288 2.735 50 5 GFBARM Cc1cc(C)cc([N-]c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])c1 ZINC000004821988 570288586 /nfs/dbraw/zinc/28/85/86/570288586.db2.gz NNQYTMSJMPTIES-UHFFFAOYSA-N -1 0 383.364 2.546 50 5 GFBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2N2CCCC2=O)cc1[N+](=O)[O-] ZINC000012561024 570865272 /nfs/dbraw/zinc/86/52/72/570865272.db2.gz KHDSXYMNTUYVHY-UHFFFAOYSA-N -1 0 375.406 2.831 50 5 GFBARM Cc1cc(-c2nnc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3C)o2)c(C)o1 ZINC000095944031 211284519 /nfs/dbraw/zinc/28/45/19/211284519.db2.gz NWTPODLBNLHFFW-UHFFFAOYSA-N -1 0 378.366 2.964 50 5 GFBARM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(-c3nncn3C)cc2)c1C ZINC000032833700 570845399 /nfs/dbraw/zinc/84/53/99/570845399.db2.gz IHWDIAJJMZQDLW-UHFFFAOYSA-N -1 0 387.421 2.808 50 5 GFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ncn(Cc2ccccc2Cl)n1 ZINC000017080472 210204591 /nfs/dbraw/zinc/20/45/91/210204591.db2.gz ANXHNAQYMWXGDY-UHFFFAOYSA-N -1 0 393.812 2.689 50 5 GFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cnn(Cc2ccc(F)cc2)c1 ZINC000017076919 210200857 /nfs/dbraw/zinc/20/08/57/210200857.db2.gz MZDGIWAGPHEBJV-UHFFFAOYSA-N -1 0 376.369 2.780 50 5 GFBARM O=[N+]([O-])c1cc(I)c([O-])c(I)c1 ZINC000003861130 209457044 /nfs/dbraw/zinc/45/70/44/209457044.db2.gz UVGTXNPVQOQFQW-UHFFFAOYSA-N -1 0 390.902 2.510 50 5 in-vitro GFBARM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006244070 570347529 /nfs/dbraw/zinc/34/75/29/570347529.db2.gz JQYJKFGLPDRIGB-UHFFFAOYSA-N -1 0 377.422 2.926 50 5 GFBARM O=C([O-])/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 ZINC000004558183 570882102 /nfs/dbraw/zinc/88/21/02/570882102.db2.gz MFOZXROSMSPFPB-JXMROGBWSA-N -1 0 381.138 2.806 50 5 GFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ncn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000002779178 209383763 /nfs/dbraw/zinc/38/37/63/209383763.db2.gz HXNMMHAWXNUKLD-UHFFFAOYSA-N -1 0 393.812 2.689 50 5 GFBARM CC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000005252348 136194659 /nfs/dbraw/zinc/19/46/59/136194659.db2.gz OTCPLNTZMSMHTN-UHFFFAOYSA-N -1 0 375.406 2.695 50 5 GFBARM COc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1 ZINC000005204245 570506080 /nfs/dbraw/zinc/50/60/80/570506080.db2.gz MBVPIPWSEPWTKA-UHFFFAOYSA-N -1 0 386.389 2.861 50 5 GFBARM COC(=O)C1=C(C)NC(C)=C(C(=O)[O-])[C@H]1c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000001444570 212246626 /nfs/dbraw/zinc/24/66/26/212246626.db2.gz MQVHWESMBXYOKX-CQSZACIVSA-N -1 0 398.318 2.689 50 5 GFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(-c2ccc3nncn3n2)cc1 ZINC000014057040 221296993 /nfs/dbraw/zinc/29/69/93/221296993.db2.gz MUDJYWIGJWGBAG-UHFFFAOYSA-N -1 0 396.388 2.500 50 5 GFBARM O=C(c1ccc([N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])cc1)N1CCCC1 ZINC000048304096 221986013 /nfs/dbraw/zinc/98/60/13/221986013.db2.gz PGUBTCAMWPBMSG-UHFFFAOYSA-N -1 0 393.396 2.771 50 5 GFBARM COc1cc([N-]c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])cc(OC)c1 ZINC000004822932 570290835 /nfs/dbraw/zinc/29/08/35/570290835.db2.gz HFAKVJVOTNNKAI-UHFFFAOYSA-N -1 0 391.771 2.828 50 5 GFBARM COc1ccc(-n2nc([N+](=O)[O-])c([N-]c3ccc(F)cc3Cl)[n+]2[O-])cc1 ZINC000004923301 570370139 /nfs/dbraw/zinc/37/01/39/570370139.db2.gz AIZMNVLYQGITFN-UHFFFAOYSA-N -1 0 379.735 2.959 50 5 GFBARM COc1cc([N+](=O)[O-])ccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1 ZINC000004993488 570390891 /nfs/dbraw/zinc/39/08/91/570390891.db2.gz ZAQIXEBCXSILEZ-UHFFFAOYSA-N -1 0 378.295 2.539 50 5 GFBARM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H](C)CC)cc([N+](=O)[O-])c1[O-] ZINC000035812715 570457298 /nfs/dbraw/zinc/45/72/98/570457298.db2.gz JUVHKUXXJAYFMB-VFZGTOFNSA-N -1 0 393.396 2.669 50 5 GFBARM CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036128362 570545915 /nfs/dbraw/zinc/54/59/15/570545915.db2.gz MHXSVBBJERLNGI-SFHVURJKSA-N -1 0 397.387 2.714 50 5 GFBARM CCOc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000005652073 570679510 /nfs/dbraw/zinc/67/95/10/570679510.db2.gz UNULMMPPTYHLCS-UHFFFAOYSA-N -1 0 379.394 2.812 50 5 GFBARM CCCCn1c(=O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c([O-])[nH]c1=S ZINC000101763522 570833473 /nfs/dbraw/zinc/83/34/73/570833473.db2.gz DCMKEUDRZSORTA-LBPRGKRZSA-N -1 0 389.437 2.758 50 5 GFBARM Cc1c2c(cc(=O)n1Cc1ccccc1)[n-]n(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000009482342 221082939 /nfs/dbraw/zinc/08/29/39/221082939.db2.gz ZMSQJBSJAFLATO-UHFFFAOYSA-N -1 0 376.372 2.745 50 5 GFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005008008 551096008 /nfs/dbraw/zinc/09/60/08/551096008.db2.gz DHPCYWREDJJLFI-UHFFFAOYSA-N -1 0 387.757 2.966 50 5 GFBARM CCc1ccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000004676679 570817180 /nfs/dbraw/zinc/81/71/80/570817180.db2.gz XHBRJURVFVOPGO-UHFFFAOYSA-N -1 0 375.406 2.755 50 5 GFBARM COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@H](c1cccc([N+](=O)[O-])c1)N(C)C2=O ZINC000004563467 570890970 /nfs/dbraw/zinc/89/09/70/570890970.db2.gz UPASNDJBYUXPHG-IRXDYDNUSA-N -1 0 386.360 2.607 50 5 GFBARM COc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000004575575 570894051 /nfs/dbraw/zinc/89/40/51/570894051.db2.gz JJVJIGPFBINOHD-UHFFFAOYSA-N -1 0 376.321 2.571 50 5 GFBARM CC(C)Cn1c(=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c([O-])c2ccccc21 ZINC000096758935 570778718 /nfs/dbraw/zinc/77/87/18/570778718.db2.gz VQYICPUXBZFNOK-UHFFFAOYSA-N -1 0 388.405 2.980 50 5 GFBARM O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1[N-]c1ccc(Br)cc1 ZINC000004758811 220762680 /nfs/dbraw/zinc/76/26/80/220762680.db2.gz XRHPMNJAYFZYEW-UHFFFAOYSA-N -1 0 376.170 2.920 50 5 GFBARM CC(C)(C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006211635 570342813 /nfs/dbraw/zinc/34/28/13/570342813.db2.gz KRVHQFFZLDQCBR-UHFFFAOYSA-N -1 0 377.422 2.924 50 5 GFBARM Cc1ccc(N2C(=O)[C@@H]3ON=C(c4ccccc4Cl)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000103556182 570886894 /nfs/dbraw/zinc/88/68/94/570886894.db2.gz PYAHTQSMBFCJQY-GOEBONIOSA-N -1 0 385.763 2.849 50 5 GFBARM CCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1OC ZINC000004580707 570911139 /nfs/dbraw/zinc/91/11/39/570911139.db2.gz CDEBSDOGADQHIH-AWEZNQCLSA-N -1 0 388.376 2.948 50 5 GFBARM CN(C)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000013260036 221263626 /nfs/dbraw/zinc/26/36/26/221263626.db2.gz VYSIPSBGJWTCGF-INIZCTEOSA-N -1 0 396.403 2.568 50 5 GFBARM CC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000024428991 570842856 /nfs/dbraw/zinc/84/28/56/570842856.db2.gz ZFOMUZPEJFKQKP-UHFFFAOYSA-N -1 0 377.422 2.924 50 5 GFBARM CCOc1ccc(-c2nn3c(CCC(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000089991199 570923586 /nfs/dbraw/zinc/92/35/86/570923586.db2.gz FPIRZHQRZHHYJC-UHFFFAOYSA-N -1 0 390.399 2.721 50 5 GFBARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1 ZINC000001107047 212218292 /nfs/dbraw/zinc/21/82/92/212218292.db2.gz HVVICSIXSDVQOD-UHFFFAOYSA-N -1 0 375.406 2.632 50 5 GFBARM CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1[N+](=O)[O-] ZINC000002997701 220595613 /nfs/dbraw/zinc/59/56/13/220595613.db2.gz DYLZRTCJCYCKET-UHFFFAOYSA-N -1 0 389.389 2.819 50 5 GFBARM O=C([N-]c1c2ccccc2oc1C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])o1 ZINC000065329812 222123221 /nfs/dbraw/zinc/12/32/21/222123221.db2.gz WXJPALNHBCBANM-UHFFFAOYSA-N -1 0 385.332 2.659 50 5 GFBARM O=C(NC1CCCCC1)NC1CCN(C(=O)c2cccc([N+](=O)[O-])c2[O-])CC1 ZINC000084339157 222314484 /nfs/dbraw/zinc/31/44/84/222314484.db2.gz QVAJUSGBUGTWSI-UHFFFAOYSA-N -1 0 390.440 2.537 50 5 GFBARM CCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000004594613 570627668 /nfs/dbraw/zinc/62/76/68/570627668.db2.gz CSRLMEWYWKDXQG-OAHLLOKOSA-N -1 0 388.376 2.948 50 5 GFBARM O=C(/C=C/c1ccc(F)cc1[N+](=O)[O-])[N-]S(=O)(=O)/C=C\c1ccccc1 ZINC000221760173 570884885 /nfs/dbraw/zinc/88/48/85/570884885.db2.gz FUBIFXSRJGIYJV-GLYMIEGHSA-N -1 0 376.365 2.864 50 5 GFBARM O=C([O-])CSc1nc2cc(F)ccc2c2nc(=O)c(-c3ccccc3)nn12 ZINC000585157886 570989272 /nfs/dbraw/zinc/98/92/72/570989272.db2.gz DBSFZHAJCPAVKZ-UHFFFAOYSA-N -1 0 382.376 2.621 50 5 GFBARM Cc1ccc(NS(=O)(=O)c2ccc(NCC(=O)[O-])c([N+](=O)[O-])c2)c(C)c1 ZINC000020255299 597039618 /nfs/dbraw/zinc/03/96/18/597039618.db2.gz DTPDHMMUDKUWGG-UHFFFAOYSA-N -1 0 379.394 2.509 50 5 GFBARM O=C1CCCN1c1ccc([N-]S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])cc1 ZINC000012508217 221200245 /nfs/dbraw/zinc/20/02/45/221200245.db2.gz DPXCLRXRVSLVNV-UHFFFAOYSA-N -1 0 379.369 2.662 50 5 GFBARM O=C([O-])C[C@@]1(C(=O)NC2CCCCCC2)CC(c2ccc([N+](=O)[O-])cc2)=NO1 ZINC000017113157 221380067 /nfs/dbraw/zinc/38/00/67/221380067.db2.gz RBLYLCUMXCMQIT-LJQANCHMSA-N -1 0 389.408 2.772 50 5 GFBARM CCc1ccc(C(=O)Nc2cc(S(=O)(=O)CC)ccc2[O-])cc1[N+](=O)[O-] ZINC000089286497 222326863 /nfs/dbraw/zinc/32/68/63/222326863.db2.gz UBFISDSNQGLLBJ-UHFFFAOYSA-N -1 0 378.406 2.909 50 5 GFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1N1CCCC1=O ZINC000012560498 570865015 /nfs/dbraw/zinc/86/50/15/570865015.db2.gz VJSZHLRXTKNTDQ-UHFFFAOYSA-N -1 0 375.406 2.831 50 5 GFBARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1 ZINC000001122264 212219797 /nfs/dbraw/zinc/21/97/97/212219797.db2.gz HVDFKWUECQWOEJ-UHFFFAOYSA-N -1 0 375.406 2.632 50 5 GFBARM O=[N+]([O-])c1ccc2nc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1 ZINC000003102098 551092104 /nfs/dbraw/zinc/09/21/04/551092104.db2.gz DQPBANYTIXYFOI-UHFFFAOYSA-N -1 0 380.363 2.914 50 5 GFBARM O=C([O-])C[C@]1(C(=O)NC2CCCCCC2)CC(c2ccc([N+](=O)[O-])cc2)=NO1 ZINC000006662744 570525981 /nfs/dbraw/zinc/52/59/81/570525981.db2.gz RBLYLCUMXCMQIT-IBGZPJMESA-N -1 0 389.408 2.772 50 5 GFBARM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1ccc(-n2cccn2)cc1 ZINC000045812116 570996838 /nfs/dbraw/zinc/99/68/38/570996838.db2.gz OBXOFIFFDMCIQN-UHFFFAOYSA-N -1 0 392.824 2.912 50 5 GFBARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(C)C ZINC000004173494 204029783 /nfs/dbraw/zinc/02/97/83/204029783.db2.gz UURLANUCCQQNIN-FNORWQNLSA-N -1 0 375.381 2.988 50 5 GFBARM COc1ccc(-n2nc([N+](=O)[O-])c([N-]c3cc(Cl)ccc3OC)[n+]2[O-])cc1 ZINC000004826923 204079975 /nfs/dbraw/zinc/07/99/75/204079975.db2.gz PHMNFHXPNIWJDX-UHFFFAOYSA-N -1 0 391.771 2.828 50 5 GFBARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000005652808 204144799 /nfs/dbraw/zinc/14/47/99/204144799.db2.gz CWLFSXZCOQZLCM-UHFFFAOYSA-N -1 0 391.405 2.694 50 5 GFBARM Cc1nc(N2CCOCC2)nc([N-]c2ccc([N+](=O)[O-])cc2Cl)c1[N+](=O)[O-] ZINC000013809980 570698289 /nfs/dbraw/zinc/69/82/89/570698289.db2.gz WGFVLUXJKZCFHQ-UHFFFAOYSA-N -1 0 394.775 2.835 50 5 GFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ncn(Cc3ccccc3Cl)n2)c1 ZINC000017080473 570926961 /nfs/dbraw/zinc/92/69/61/570926961.db2.gz QDUPSUQUURZDMP-UHFFFAOYSA-N -1 0 393.812 2.689 50 5 GFBARM C[C@H](O)C[C@H]1CCCN1C(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC000252496908 570975653 /nfs/dbraw/zinc/97/56/53/570975653.db2.gz PUVMCLBUWGPKEY-CMPLNLGQSA-N -1 0 394.815 2.515 50 5 GFBARM CCN(CC)C(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000007054036 204231219 /nfs/dbraw/zinc/23/12/19/204231219.db2.gz PUGXGHBNMKUHFJ-UHFFFAOYSA-N -1 0 377.422 2.878 50 5 GFBARM O=c1cc(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1cc(S(=O)(=O)[O-])ccc1Cl ZINC000004005942 570612928 /nfs/dbraw/zinc/61/29/28/570612928.db2.gz XRCBFJQOLWKEBA-UHFFFAOYSA-N -1 0 395.780 2.636 50 5 GFBARM CC(C)CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001128424 570754847 /nfs/dbraw/zinc/75/48/47/570754847.db2.gz PIUPMPIZWNARNQ-UHFFFAOYSA-N -1 0 377.422 2.781 50 5 GFBARM Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nnc1-c1ccccc1 ZINC000004829138 204079227 /nfs/dbraw/zinc/07/92/27/204079227.db2.gz QLBSSUWMHDTBEM-UHFFFAOYSA-N -1 0 385.405 2.827 50 5 GFBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000102414127 205630904 /nfs/dbraw/zinc/63/09/04/205630904.db2.gz OZFMAAJZKNAXBR-UHFFFAOYSA-N -1 0 394.212 2.971 50 5 GFBARM C[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2[N+](=O)[O-])C1 ZINC000095969624 136182962 /nfs/dbraw/zinc/18/29/62/136182962.db2.gz QQAIWHRQFOSQSG-HIFRSBDPSA-N -1 0 375.425 2.768 50 5 GFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ncc(Br)cn2)c(Cl)c1 ZINC000328594197 563460570 /nfs/dbraw/zinc/46/05/70/563460570.db2.gz YLOOECVWKLUYSL-UHFFFAOYSA-N -1 0 393.606 2.602 50 5 GFBARM CCOc1ccc(Br)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000005080716 654446284 /nfs/dbraw/zinc/44/62/84/654446284.db2.gz LORJZAZUZWTKNK-ZZXKWVIFSA-N -1 0 382.170 2.715 50 5 GFBARM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H](C)CC)cc([N+](=O)[O-])c1[O-] ZINC000035812708 570457165 /nfs/dbraw/zinc/45/71/65/570457165.db2.gz JUVHKUXXJAYFMB-RFAUZJTJSA-N -1 0 393.396 2.669 50 5 GFBARM Cc1nn(C)c2ncc([N-]S(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)cc12 ZINC000012560621 570865198 /nfs/dbraw/zinc/86/51/98/570865198.db2.gz QBZYTIDWYOVROP-UHFFFAOYSA-N -1 0 375.410 2.603 50 5 GFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1N1CCOCC1 ZINC000009367471 204308065 /nfs/dbraw/zinc/30/80/65/204308065.db2.gz XKIQNOIINFZKQQ-UHFFFAOYSA-N -1 0 377.422 2.541 50 5 GFBARM CCC[C@@H](C)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036035473 205003166 /nfs/dbraw/zinc/00/31/66/205003166.db2.gz RKFOOAFLMNNZEV-QLJPJBMISA-N -1 0 377.397 2.908 50 5 GFBARM O=C([O-])c1c(Br)c(Br)c([N+](=O)[O-])c2c1OCCO2 ZINC000033358820 551134009 /nfs/dbraw/zinc/13/40/09/551134009.db2.gz MVYGNUFUGOZHQE-UHFFFAOYSA-N -1 0 382.948 2.589 50 5 GFBARM O=C([O-])C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1 ZINC000002112990 570950541 /nfs/dbraw/zinc/95/05/41/570950541.db2.gz KXWMOBMALJDRAG-UHFFFAOYSA-N -1 0 381.384 2.648 50 5 GFBARM C[C@H](O)C[C@@H]1CCCN1C(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC000252496909 570975763 /nfs/dbraw/zinc/97/57/63/570975763.db2.gz PUVMCLBUWGPKEY-JQWIXIFHSA-N -1 0 394.815 2.515 50 5 GFBARM O=C([N-]N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccco1 ZINC000001207748 203896676 /nfs/dbraw/zinc/89/66/76/203896676.db2.gz CWYXRPSIDVZJSI-UHFFFAOYSA-N -1 0 393.311 2.921 50 5 GFBARM COc1cc2c(cc1OC)[C@@H](C(=O)[O-])[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C2=O ZINC000004563464 204052918 /nfs/dbraw/zinc/05/29/18/204052918.db2.gz UPASNDJBYUXPHG-IAGOWNOFSA-N -1 0 386.360 2.607 50 5 GFBARM Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000006843964 204215549 /nfs/dbraw/zinc/21/55/49/204215549.db2.gz KFVCCGLGGHADNX-AWEZNQCLSA-N -1 0 378.406 2.706 50 5 GFBARM Cc1ccn2c(c1)nnc2[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000225465539 206049989 /nfs/dbraw/zinc/04/99/89/206049989.db2.gz KYSSNTSIJWSACU-UHFFFAOYSA-N -1 0 381.801 2.709 50 5 GFBARM CCOc1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1OCC ZINC000012521261 570828002 /nfs/dbraw/zinc/82/80/02/570828002.db2.gz DRJYWRLRUNLWMV-UHFFFAOYSA-N -1 0 382.394 2.899 50 5 GFBARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCC(C)C ZINC000004557583 204052852 /nfs/dbraw/zinc/05/28/52/204052852.db2.gz XLGVHOHUSLLTHV-GQCTYLIASA-N -1 0 375.381 2.988 50 5 GFBARM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008384478 204274191 /nfs/dbraw/zinc/27/41/91/204274191.db2.gz BZZAVLTYNMQODP-UHFFFAOYSA-N -1 0 377.225 2.572 50 5 GFBARM COc1ccsc1C(=O)[N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F ZINC000225527659 206054756 /nfs/dbraw/zinc/05/47/56/206054756.db2.gz GJIRYKHSNQYGPQ-UHFFFAOYSA-N -1 0 394.789 2.576 50 5 GFBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2ccccc2F)[nH]1 ZINC000013592679 570659663 /nfs/dbraw/zinc/65/96/63/570659663.db2.gz GDQGEUVCDSEEQM-MDZDMXLPSA-N -1 0 383.335 2.860 50 5 GFBARM Nc1c(C(=O)N(CCC(=O)[O-])Cc2ccc(F)c(F)c2)cccc1[N+](=O)[O-] ZINC000095970088 601283952 /nfs/dbraw/zinc/28/39/52/601283952.db2.gz JUUIVJQUPRQKAN-UHFFFAOYSA-N -1 0 379.319 2.572 50 5 GFBARM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc3[nH]nnc3c2)c1Cl ZINC000253424592 553151442 /nfs/dbraw/zinc/15/14/42/553151442.db2.gz IEOULMOCNBHHLP-UHFFFAOYSA-N -1 0 388.192 2.974 50 5 GFBARM CC(C)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001178221 206363610 /nfs/dbraw/zinc/36/36/10/206363610.db2.gz WKJZCIUQGLBDOR-UHFFFAOYSA-N -1 0 377.422 2.781 50 5 GFBARM O=[N+]([O-])c1cc(CS(=O)(=O)Oc2ccc(Cl)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000002117846 206399749 /nfs/dbraw/zinc/39/97/49/206399749.db2.gz PAAGMXNSUGSNLR-UHFFFAOYSA-N -1 0 388.741 2.771 50 5 GFBARM O=c1[nH]c(C=Cc2c[nH]c3ccc(Br)cc23)nc([O-])c1[N+](=O)[O-] ZINC000009295529 206781615 /nfs/dbraw/zinc/78/16/15/206781615.db2.gz RLSABCGBXGRBKO-DAFODLJHSA-N -1 0 377.154 2.798 50 5 GFBARM O=C(Cn1c2ccccc2c(=O)c2ccccc21)/N=c1\[n-]ncn1-c1ccccc1 ZINC000095456426 208185453 /nfs/dbraw/zinc/18/54/53/208185453.db2.gz VWLXQEUMQOHXIX-UHFFFAOYSA-N -1 0 395.422 2.796 50 5 GFBARM O=C1CCCCN1c1cccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000005330040 136194738 /nfs/dbraw/zinc/19/47/38/136194738.db2.gz YGLDFYAEPDIBPZ-UHFFFAOYSA-N -1 0 375.406 2.913 50 5 GFBARM O=C([N-]N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O)c1ccco1 ZINC000001200990 206366569 /nfs/dbraw/zinc/36/65/69/206366569.db2.gz FDUPIPVBBJIGPM-UHFFFAOYSA-N -1 0 393.311 2.921 50 5 GFBARM O=C([O-])C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000004134537 209082272 /nfs/dbraw/zinc/08/22/72/209082272.db2.gz LWSOOILSFLGAJX-CYBMUJFWSA-N -1 0 384.797 2.743 50 5 GFBARM CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036144755 570548555 /nfs/dbraw/zinc/54/85/55/570548555.db2.gz SRSCUGHBNZQINW-INIZCTEOSA-N -1 0 375.381 2.804 50 5 GFBARM COc1cc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])o3)o2)cc(OC)c1OC ZINC000009274688 206309983 /nfs/dbraw/zinc/30/99/83/206309983.db2.gz IDSPXGNKEXUPRE-UHFFFAOYSA-N -1 0 390.308 2.516 50 5 GFBARM Cc1cnc([N+](=O)[O-])n1CCOC([O-])=NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000001422367 206380099 /nfs/dbraw/zinc/38/00/99/206380099.db2.gz UQTIUECFCYIIIV-UHFFFAOYSA-N -1 0 387.179 2.973 50 5 GFBARM Cc1cnc([N+](=O)[O-])n1CCOC([O-])=NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000001425575 206380751 /nfs/dbraw/zinc/38/07/51/206380751.db2.gz BNBSLRROPHJDDK-UHFFFAOYSA-N -1 0 386.286 2.685 50 5 GFBARM COc1ccc(S(=O)(=O)[N-]c2cnc3c(cnn3C(C)C)c2)cc1[N+](=O)[O-] ZINC000032097958 207392561 /nfs/dbraw/zinc/39/25/61/207392561.db2.gz XAVJBAWWXFGREP-UHFFFAOYSA-N -1 0 391.409 2.730 50 5 GFBARM COc1ccc(-c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1 ZINC000005204247 570506103 /nfs/dbraw/zinc/50/61/03/570506103.db2.gz UTCZGLLJMWXCSQ-UHFFFAOYSA-N -1 0 386.389 2.861 50 5 GFBARM CCN(CC)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000000819380 206324431 /nfs/dbraw/zinc/32/44/31/206324431.db2.gz NJPLTJJVDDVFSW-MRXNPFEDSA-N -1 0 391.811 2.702 50 5 GFBARM Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2cccc3cccnc32)cc1[N+](=O)[O-] ZINC000089651391 208106440 /nfs/dbraw/zinc/10/64/40/208106440.db2.gz STFSHXZDXIYCHL-UHFFFAOYSA-N -1 0 385.401 2.711 50 5 GFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nncn2-c2ccccc2)c(Cl)c1 ZINC000225532198 553059364 /nfs/dbraw/zinc/05/93/64/553059364.db2.gz DALLEXNINQUIHE-UHFFFAOYSA-N -1 0 379.785 2.630 50 5 GFBARM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000005041685 570404558 /nfs/dbraw/zinc/40/45/58/570404558.db2.gz VGDSOFVLXANPGD-UHFFFAOYSA-N -1 0 377.422 2.844 50 5 GFBARM C[C@H]1c2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N(CCC3)C1=O ZINC000005153781 570429413 /nfs/dbraw/zinc/42/94/13/570429413.db2.gz HGASXFTWMPUWII-NSHDSACASA-N -1 0 387.417 2.792 50 5 GFBARM CCC[C@@H](C)COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036035471 570516320 /nfs/dbraw/zinc/51/63/20/570516320.db2.gz RKFOOAFLMNNZEV-HWPZZCPQSA-N -1 0 377.397 2.908 50 5 GFBARM O=C([O-])C[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000004134538 570961220 /nfs/dbraw/zinc/96/12/20/570961220.db2.gz LWSOOILSFLGAJX-ZDUSSCGKSA-N -1 0 384.797 2.743 50 5 GFBARM CCCN1C(=S)N[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C(C(=O)OCC)=C1C ZINC000023219301 570987302 /nfs/dbraw/zinc/98/73/02/570987302.db2.gz DYCQRZLWGISFAB-HNNXBMFYSA-N -1 0 379.438 2.779 50 5 GFBARM CCN(CC)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000000819381 206324462 /nfs/dbraw/zinc/32/44/62/206324462.db2.gz NJPLTJJVDDVFSW-INIZCTEOSA-N -1 0 391.811 2.702 50 5 GFBARM CCn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCC(=O)[O-] ZINC000004414168 570374370 /nfs/dbraw/zinc/37/43/70/570374370.db2.gz VDFZICVVGYZNTQ-UHFFFAOYSA-N -1 0 394.456 2.991 50 5 GFBARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000006623497 206657549 /nfs/dbraw/zinc/65/75/49/206657549.db2.gz MSPAGXSIGAHMMI-UHFFFAOYSA-N -1 0 380.378 2.581 50 5 GFBARM O=C([O-])COc1ccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013945523 207004174 /nfs/dbraw/zinc/00/41/74/207004174.db2.gz NHSAAWPJEIMUAP-UHFFFAOYSA-N -1 0 376.390 2.930 50 5 GFBARM Nc1nc(SCc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000005078340 570413159 /nfs/dbraw/zinc/41/31/59/570413159.db2.gz MAIWRMAHSUXJEI-UHFFFAOYSA-N -1 0 397.416 2.805 50 5 GFBARM CC(C)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001175021 570787571 /nfs/dbraw/zinc/78/75/71/570787571.db2.gz OTLUXYGASMZFOV-UHFFFAOYSA-N -1 0 377.422 2.781 50 5 GFBARM O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1[N-]c1ccc(Cl)cc1 ZINC000004813619 570997877 /nfs/dbraw/zinc/99/78/77/570997877.db2.gz CIPODXDHKDAWJH-UHFFFAOYSA-N -1 0 389.755 2.582 50 5 aggregator GFBARM COC(=O)C1=C(C)NC(C)=C(C(=O)[O-])[C@@H]1c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000001444571 206381581 /nfs/dbraw/zinc/38/15/81/206381581.db2.gz MQVHWESMBXYOKX-AWEZNQCLSA-N -1 0 398.318 2.689 50 5 GFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ncn(Cc3ccc(Cl)cc3)n2)c1 ZINC000017080471 207083708 /nfs/dbraw/zinc/08/37/08/207083708.db2.gz NAVMFYJTMBHCSC-UHFFFAOYSA-N -1 0 393.812 2.689 50 5 GFBARM O=C([O-])C[C@@]1(C(=O)NC2CCCCCC2)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000008743483 208697697 /nfs/dbraw/zinc/69/76/97/208697697.db2.gz JUNVQALRXLAYLY-LJQANCHMSA-N -1 0 389.408 2.772 50 5 GFBARM COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000007813541 221013080 /nfs/dbraw/zinc/01/30/80/221013080.db2.gz FWMTWXBHKKLKTG-UHFFFAOYSA-N -1 0 386.769 2.756 50 5 GFBARM COC(=O)c1ccc(-c2cc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])co2)cc1 ZINC000005100327 570416642 /nfs/dbraw/zinc/41/66/42/570416642.db2.gz YVAMVHYYRAKPOR-FARCUNLSSA-N -1 0 383.316 2.601 50 5 GFBARM COc1ccccc1NC(=O)c1nc[n-]c1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000005151889 570428263 /nfs/dbraw/zinc/42/82/63/570428263.db2.gz NRHGNSXLFBMFNE-UHFFFAOYSA-N -1 0 381.348 2.831 50 5 GFBARM Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000006843977 570645903 /nfs/dbraw/zinc/64/59/03/570645903.db2.gz KFVCCGLGGHADNX-CQSZACIVSA-N -1 0 378.406 2.706 50 5 GFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(-c3ccc4nncn4n3)c2)c1 ZINC000009829206 206373374 /nfs/dbraw/zinc/37/33/74/206373374.db2.gz DNMULEIWCBVBSW-UHFFFAOYSA-N -1 0 396.388 2.500 50 5 GFBARM O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1 ZINC000001439733 206382074 /nfs/dbraw/zinc/38/20/74/206382074.db2.gz KYQKPQDQMLBKQB-GOSISDBHSA-N -1 0 389.371 2.901 50 5 GFBARM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)o1 ZINC000035864429 570466352 /nfs/dbraw/zinc/46/63/52/570466352.db2.gz OFSOKXYGJYIGDY-UHFFFAOYSA-N -1 0 386.183 2.783 50 5 GFBARM O=C([O-])CCc1nc2cc(F)ccc2c2nc(=O)c(-c3ccc(F)cc3)nn12 ZINC000071924129 570575699 /nfs/dbraw/zinc/57/56/99/570575699.db2.gz OMZCWGSARJQNQD-UHFFFAOYSA-N -1 0 382.326 2.600 50 5 GFBARM COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C2=O ZINC000004563466 570891026 /nfs/dbraw/zinc/89/10/26/570891026.db2.gz UPASNDJBYUXPHG-DLBZAZTESA-N -1 0 386.360 2.607 50 5 GFBARM O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686997 209512315 /nfs/dbraw/zinc/51/23/15/209512315.db2.gz OFIWXWWFEMWKDC-AWEZNQCLSA-N -1 0 384.797 2.743 50 5 GFBARM O=C([O-])c1cccc(N[C@@H]2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000002321109 209356379 /nfs/dbraw/zinc/35/63/79/209356379.db2.gz LNIVCWBOVMLVDX-CQSZACIVSA-N -1 0 387.373 2.927 50 5 GFBARM Cc1nc(C2([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CCCCCC2)no1 ZINC000024689178 570279020 /nfs/dbraw/zinc/27/90/20/570279020.db2.gz PZPRQCPSLLUISJ-UHFFFAOYSA-N -1 0 380.426 2.814 50 5 GFBARM CCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000004594614 570627611 /nfs/dbraw/zinc/62/76/11/570627611.db2.gz CSRLMEWYWKDXQG-HNNXBMFYSA-N -1 0 388.376 2.948 50 5 GFBARM O=C1CCc2cc(S(=O)(=O)[N-]c3ccc(F)c([N+](=O)[O-])c3)c(F)cc2N1 ZINC000032933539 570947483 /nfs/dbraw/zinc/94/74/83/570947483.db2.gz METKZDOQMFRULZ-UHFFFAOYSA-N -1 0 383.332 2.559 50 5 GFBARM O=C([O-])C[C@@H](NS(=O)(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686944 570831147 /nfs/dbraw/zinc/83/11/47/570831147.db2.gz LXGWWTWJNYCXST-OAHLLOKOSA-N -1 0 398.824 2.884 50 5 GFBARM Cc1c(OCC(=O)N2CCC(C(=O)[O-])CC2)ccc2c3ccccc3c(=O)oc12 ZINC000002120010 570953814 /nfs/dbraw/zinc/95/38/14/570953814.db2.gz KEEVAKDTDRFWQI-UHFFFAOYSA-N -1 0 395.411 2.957 50 5 GFBARM COc1ccc(S(=O)(=O)[N-]c2ccccc2N2CCCC2=O)cc1[N+](=O)[O-] ZINC000007726626 571024620 /nfs/dbraw/zinc/02/46/20/571024620.db2.gz GMIYVANDDSNZOY-UHFFFAOYSA-N -1 0 391.405 2.531 50 5 GFBARM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001128025 220476806 /nfs/dbraw/zinc/47/68/06/220476806.db2.gz PXZUROVHYIEDKV-GFCCVEGCSA-N -1 0 377.422 2.924 50 5 GFBARM C[C@H]1CCCN(c2ccc(C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2[N+](=O)[O-])C1 ZINC000095969625 136182872 /nfs/dbraw/zinc/18/28/72/136182872.db2.gz QQAIWHRQFOSQSG-ZFWWWQNUSA-N -1 0 375.425 2.768 50 5 GFBARM COc1ccc(-n2nc([N+](=O)[O-])c([N-]c3ccc(F)c(Cl)c3)[n+]2[O-])cc1 ZINC000004924095 570370583 /nfs/dbraw/zinc/37/05/83/570370583.db2.gz JYYDELPMJROVRZ-UHFFFAOYSA-N -1 0 379.735 2.959 50 5 GFBARM O=C([O-])CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000004993994 570391685 /nfs/dbraw/zinc/39/16/85/570391685.db2.gz GUPOHRAUFBNFBJ-UHFFFAOYSA-N -1 0 386.389 2.931 50 5 GFBARM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000007709391 571019357 /nfs/dbraw/zinc/01/93/57/571019357.db2.gz CQGUNVVNZIKSIS-UHFFFAOYSA-N -1 0 393.421 2.544 50 5 GFBARM COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013260060 210056009 /nfs/dbraw/zinc/05/60/09/210056009.db2.gz GSIJQJITJJTDST-INIZCTEOSA-N -1 0 383.360 2.510 50 5 GFBARM COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2C)cc1[N+](=O)[O-] ZINC000002221452 209351634 /nfs/dbraw/zinc/35/16/34/209351634.db2.gz NJMQORSMCZXZIA-UHFFFAOYSA-N -1 0 389.389 2.737 50 5 GFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(-c2ccc3nncn3n2)c1 ZINC000014057001 570283863 /nfs/dbraw/zinc/28/38/63/570283863.db2.gz ISHUXWGYAIPPPB-UHFFFAOYSA-N -1 0 396.388 2.500 50 5 GFBARM O=C([N-]N1C(=O)S/C(=C\c2ccccc2O)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000022170590 570800421 /nfs/dbraw/zinc/80/04/21/570800421.db2.gz QFLJGWNUPXDOQQ-ZROIWOOFSA-N -1 0 385.357 2.682 50 5 GFBARM O=C([O-])C[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000004134540 212031308 /nfs/dbraw/zinc/03/13/08/212031308.db2.gz RRKJMUPYYYTTHR-ZDUSSCGKSA-N -1 0 384.797 2.743 50 5 GFBARM O=C([O-])C[C@@]1(C(=O)Nc2ccc(F)cc2)CC(c2ccc([N+](=O)[O-])cc2)=NO1 ZINC000008771039 221058145 /nfs/dbraw/zinc/05/81/45/221058145.db2.gz BZMIXGBOXLFQNH-GOSISDBHSA-N -1 0 387.323 2.711 50 5 GFBARM CCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000004020496 551094227 /nfs/dbraw/zinc/09/42/27/551094227.db2.gz CDBAABWTAILRGD-HWKANZROSA-N -1 0 382.170 2.715 50 5 GFBARM CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1Br ZINC000009234847 551103524 /nfs/dbraw/zinc/10/35/24/551103524.db2.gz IQJCHRAOVFKNLZ-GQCTYLIASA-N -1 0 382.170 2.715 50 5 GFBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000004877424 570352006 /nfs/dbraw/zinc/35/20/06/570352006.db2.gz OSUVUJQGZNCUFN-UHFFFAOYSA-N -1 0 389.433 2.940 50 5 GFBARM CCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036035474 570516112 /nfs/dbraw/zinc/51/61/12/570516112.db2.gz RKFOOAFLMNNZEV-MGPLVRAMSA-N -1 0 377.397 2.908 50 5 GFBARM CCCCn1c(=O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])[nH]c1=S ZINC000101495440 570825515 /nfs/dbraw/zinc/82/55/15/570825515.db2.gz MCEZXNCIZBSDSQ-LBPRGKRZSA-N -1 0 389.437 2.758 50 5 GFBARM O=C([O-])c1ccc(N[C@H]2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000004271917 209475014 /nfs/dbraw/zinc/47/50/14/209475014.db2.gz JLENHWYNKUJUEE-AWEZNQCLSA-N -1 0 387.373 2.927 50 5 GFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000005329478 570554892 /nfs/dbraw/zinc/55/48/92/570554892.db2.gz WSMIYOVWVMMVTM-UHFFFAOYSA-N -1 0 375.406 2.831 50 5 GFBARM COc1cc2c(cc1OC)[C@@H](C(=O)[O-])[C@H](c1cccc([N+](=O)[O-])c1)N(C)C2=O ZINC000004563465 570890951 /nfs/dbraw/zinc/89/09/51/570890951.db2.gz UPASNDJBYUXPHG-SJORKVTESA-N -1 0 386.360 2.607 50 5 GFBARM O=C([N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000104579973 570901239 /nfs/dbraw/zinc/90/12/39/570901239.db2.gz NLRUYUBQGJTFDH-UHFFFAOYSA-N -1 0 377.225 2.572 50 5 GFBARM CC(C)C[C@H](NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-] ZINC000002124892 570958010 /nfs/dbraw/zinc/95/80/10/570958010.db2.gz NRZMWMWXGTYBQA-KRWDZBQOSA-N -1 0 383.400 2.941 50 5 GFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](CC(=O)[O-])c1ccc(F)cc1 ZINC000004716037 209516384 /nfs/dbraw/zinc/51/63/84/209516384.db2.gz CKMTVRGSQXEIHR-AWEZNQCLSA-N -1 0 382.369 2.537 50 5 GFBARM COc1cc(OC)cc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])s3)o2)c1 ZINC000009511429 209276527 /nfs/dbraw/zinc/27/65/27/209276527.db2.gz XSKKKSAPMWJFLN-UHFFFAOYSA-N -1 0 376.350 2.976 50 5 GFBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Br)cn2)c([N+](=O)[O-])c1 ZINC000100930510 211394315 /nfs/dbraw/zinc/39/43/15/211394315.db2.gz PUGSBECPEDTSRU-UHFFFAOYSA-N -1 0 384.102 2.734 50 5 GFBARM COc1cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000005283772 570541601 /nfs/dbraw/zinc/54/16/01/570541601.db2.gz LMYNCVKTPZQXJN-UHFFFAOYSA-N -1 0 385.420 2.834 50 5 GFBARM Cc1cnc([N+](=O)[O-])n1CCOC([O-])=NC(=O)c1ccc(Cl)cc1Cl ZINC000001425576 571000334 /nfs/dbraw/zinc/00/03/34/571000334.db2.gz DPOKPQNIZMZNSF-UHFFFAOYSA-N -1 0 387.179 2.973 50 5 GFBARM O=C(/C=C\c1cccc(Cl)c1)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000222210949 655422084 /nfs/dbraw/zinc/42/20/84/655422084.db2.gz YKIUWKRAERPRIM-FPLPWBNLSA-N -1 0 384.772 2.906 50 5 GFBARM COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1c2ccccc2n(C)c1C(=O)[O-] ZINC000003660304 220663262 /nfs/dbraw/zinc/66/32/62/220663262.db2.gz HOZHIBYYDXEKLF-UHFFFAOYSA-N -1 0 383.360 2.975 50 5 GFBARM O=C([O-])[C@H]1Cc2cc([N+](=O)[O-])ccc2N(CCCCC(=O)c2cccnc2)C1=O ZINC000009135239 221071983 /nfs/dbraw/zinc/07/19/83/221071983.db2.gz VGMQQGPUWQQJFI-INIZCTEOSA-N -1 0 397.387 2.633 50 5 GFBARM O=C1CCSc2ccc(S(=O)(=O)[N-]c3ccc([N+](=O)[O-])cc3)cc2N1 ZINC000015732042 221342372 /nfs/dbraw/zinc/34/23/72/221342372.db2.gz WTHFDCQRJAUEFW-UHFFFAOYSA-N -1 0 379.419 2.830 50 5 GFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cncc(Cl)n2)c(Br)c1 ZINC000170609090 551635770 /nfs/dbraw/zinc/63/57/70/551635770.db2.gz SWDRUPUXLUQYQM-UHFFFAOYSA-N -1 0 393.606 2.602 50 5 GFBARM COc1cc(C(=O)Nc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC ZINC000004661493 570813174 /nfs/dbraw/zinc/81/31/74/570813174.db2.gz FHLDWZVUEXJABN-UHFFFAOYSA-N -1 0 376.321 2.571 50 5 GFBARM CN1CCN(C(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000065329802 222123629 /nfs/dbraw/zinc/12/36/29/222123629.db2.gz XWSFMGIYOLBZGP-UHFFFAOYSA-N -1 0 398.375 2.574 50 5 GFBARM CCOc1ccc([N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000072408105 222255328 /nfs/dbraw/zinc/25/53/28/222255328.db2.gz CXGRMHYAJWFNNC-UHFFFAOYSA-N -1 0 380.378 2.566 50 5 GFBARM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100494287 570373493 /nfs/dbraw/zinc/37/34/93/570373493.db2.gz FXSXEDOTGREJNM-UHFFFAOYSA-N -1 0 377.225 2.572 50 5 GFBARM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)c1O ZINC000170610497 570866924 /nfs/dbraw/zinc/86/69/24/570866924.db2.gz CVVPYTKVRRRLGZ-UHFFFAOYSA-N -1 0 398.368 2.644 50 5 GFBARM Cc1ncc([N+](=O)[O-])n1CCOC([O-])=NC(=O)c1cccc(C(F)(F)F)c1 ZINC000001425522 212243691 /nfs/dbraw/zinc/24/36/91/212243691.db2.gz HSMMCDLKHGLRRL-UHFFFAOYSA-N -1 0 386.286 2.685 50 5 GFBARM O=[N+]([O-])c1cnn(CCc2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)c1 ZINC000002731597 220558539 /nfs/dbraw/zinc/55/85/39/220558539.db2.gz GIIIBGMPIIUZDQ-UHFFFAOYSA-N -1 0 396.436 2.874 50 5 GFBARM O=C(Cc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)N1CCCC1 ZINC000009467843 221081662 /nfs/dbraw/zinc/08/16/62/221081662.db2.gz IVISSPBAKPXUQG-UHFFFAOYSA-N -1 0 389.433 2.561 50 5 GFBARM O=C([O-])c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1O ZINC000005636326 136194952 /nfs/dbraw/zinc/19/49/52/136194952.db2.gz ZIJOKSFAMNIITK-UHFFFAOYSA-N -1 0 378.296 2.952 50 5 GFBARM Nc1nc([N-]c2ccccc2[N+](=O)[O-])nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000004599959 570633237 /nfs/dbraw/zinc/63/32/37/570633237.db2.gz ASOGLMLUKUXYMQ-UHFFFAOYSA-N -1 0 398.223 2.978 50 5 GFBARM O=C(/C=C\c1ccc(F)cc1[N+](=O)[O-])[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000221760227 570887778 /nfs/dbraw/zinc/88/77/78/570887778.db2.gz FUBIFXSRJGIYJV-NKTIYDDZSA-N -1 0 376.365 2.864 50 5 GFBARM CC(C)Cn1c(=O)cc([O-])nc1S[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000071794624 570893864 /nfs/dbraw/zinc/89/38/64/570893864.db2.gz DSXARZGPGQUYOQ-NSHDSACASA-N -1 0 392.437 2.632 50 5 GFBARM Cc1cc([O-])c(C(c2ccc([N+](=O)[O-])cc2)c2c([O-])cc(C)oc2=O)c(=O)o1 ZINC000004777800 570975835 /nfs/dbraw/zinc/97/58/35/570975835.db2.gz HYWYHSJBMSGAOX-UHFFFAOYSA-N -1 0 385.328 2.709 50 5 GFBARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000001115652 212219397 /nfs/dbraw/zinc/21/93/97/212219397.db2.gz AIJPORYYCTUIJF-UHFFFAOYSA-N -1 0 380.378 2.581 50 5 GFBARM COc1cccc(C(=O)NCc2n[n-]c(=S)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000005128742 570422397 /nfs/dbraw/zinc/42/23/97/570422397.db2.gz WJCMBVXGERGGKI-UHFFFAOYSA-N -1 0 385.405 2.777 50 5 GFBARM CCOC(=O)c1ccc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)cc1 ZINC000004503140 570817377 /nfs/dbraw/zinc/81/73/77/570817377.db2.gz WEGONPJZDJQZCN-VQHVLOKHSA-N -1 0 397.343 2.991 50 5 GFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](CC(=O)[O-])c1ccc(F)cc1 ZINC000004716038 570856607 /nfs/dbraw/zinc/85/66/07/570856607.db2.gz CKMTVRGSQXEIHR-CQSZACIVSA-N -1 0 382.369 2.537 50 5 GFBARM Cc1c(OCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000002124622 230824202 /nfs/dbraw/zinc/82/42/02/230824202.db2.gz RRXCYEKIPMEZLE-SFHVURJKSA-N -1 0 383.400 2.859 50 5 GFBARM CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-] ZINC000002115481 220504407 /nfs/dbraw/zinc/50/44/07/220504407.db2.gz QLTMYRPBRYJFFD-BLVKFPJESA-N -1 0 383.400 2.941 50 5 GFBARM CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000010720924 221107569 /nfs/dbraw/zinc/10/75/69/221107569.db2.gz CJLSMRYMMDCZEO-UHFFFAOYSA-N -1 0 378.797 2.818 50 5 GFBARM O=C([O-])C[C@]1(C(=O)NC2CCCCCC2)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000005486947 570613875 /nfs/dbraw/zinc/61/38/75/570613875.db2.gz JUNVQALRXLAYLY-IBGZPJMESA-N -1 0 389.408 2.772 50 5 GFBARM COC(=O)c1cccc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)c1 ZINC000004742512 570954740 /nfs/dbraw/zinc/95/47/40/570954740.db2.gz ONALWMIHBHUWRW-FNORWQNLSA-N -1 0 383.316 2.601 50 5 GFBARM O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1S(=O)(=O)[O-] ZINC000003666177 551094392 /nfs/dbraw/zinc/09/43/92/551094392.db2.gz PCJPDJFWFDTFLW-UHFFFAOYSA-N -1 0 379.375 2.704 50 5 GFBARM O=C([O-])Cc1csc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1 ZINC000006549787 570473055 /nfs/dbraw/zinc/47/30/55/570473055.db2.gz MXKCFYKCXYCCED-UHFFFAOYSA-N -1 0 390.421 2.921 50 5 GFBARM O=C([O-])C[C@H](NS(=O)(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686941 570831252 /nfs/dbraw/zinc/83/12/52/570831252.db2.gz LXGWWTWJNYCXST-HNNXBMFYSA-N -1 0 398.824 2.884 50 5 GFBARM O=C([O-])C[C@@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000004134539 570961152 /nfs/dbraw/zinc/96/11/52/570961152.db2.gz RRKJMUPYYYTTHR-CYBMUJFWSA-N -1 0 384.797 2.743 50 5 GFBARM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000015940618 221352767 /nfs/dbraw/zinc/35/27/67/221352767.db2.gz IPNVEIPZLWGBFM-UHFFFAOYSA-N -1 0 398.375 2.754 50 5 GFBARM COc1cc([N+](=O)[O-])cc2sc([N-]S(=O)(=O)c3ccc(C)cc3)nc21 ZINC000005557787 551098220 /nfs/dbraw/zinc/09/82/20/551098220.db2.gz ONFOFEAKZSLNQT-UHFFFAOYSA-N -1 0 379.419 2.744 50 5 GFBARM Nc1nc(SCc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000005078323 570413202 /nfs/dbraw/zinc/41/32/02/570413202.db2.gz XRNXSLVKRXMQKZ-UHFFFAOYSA-N -1 0 397.416 2.805 50 5 GFBARM CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036144756 570548446 /nfs/dbraw/zinc/54/84/46/570548446.db2.gz SRSCUGHBNZQINW-MRXNPFEDSA-N -1 0 375.381 2.804 50 5 GFBARM