smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@@H](c1nnc[nH]1)c1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000095467859 205463810 /nfs/dbraw/zinc/46/38/10/205463810.db2.gz OYIMIMDHRLFIDE-GOSISDBHSA-N 0 1 392.419 2.833 50 5 GFBAMN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)[C@@H]2C1=O ZINC000103545143 570886880 /nfs/dbraw/zinc/88/68/80/570886880.db2.gz RAPOUFQYDHXOJB-HOCLYGCPSA-N 0 1 385.763 2.849 50 5 GFBAMN COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]23)c1 ZINC000104916268 570907979 /nfs/dbraw/zinc/90/79/79/570907979.db2.gz YCHYMPBQOWVWNX-UYAOXDASSA-N 0 1 396.447 2.535 50 5 GFBAMN Cc1ccc(N2C(=O)[C@@H]3ON=C(c4ccccc4Cl)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000103556184 205815905 /nfs/dbraw/zinc/81/59/05/205815905.db2.gz PYAHTQSMBFCJQY-GDBMZVCRSA-N 0 1 385.763 2.849 50 5 GFBAMN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000248083361 570438479 /nfs/dbraw/zinc/43/84/79/570438479.db2.gz QTUOGDWWOJNWCL-NVXWUHKLSA-N 0 1 387.461 2.900 50 5 GFBAMN CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005146327 204115768 /nfs/dbraw/zinc/11/57/68/204115768.db2.gz YZJIOKSEJNBFGY-GOSISDBHSA-N 0 1 393.399 2.808 50 5 GFBAMN O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)c3ccccc3)CC2)c2ccncc21 ZINC000023990063 570341184 /nfs/dbraw/zinc/34/11/84/570341184.db2.gz GRGRLZYVEACPSB-NRFANRHFSA-N 0 1 378.432 2.999 50 5 GFBAMN O=C([C@H]1CC1[N+](=O)[O-])N1CCC(c2nc(-c3ccc(F)c(F)c3)c[nH]2)CC1 ZINC000065513538 205235695 /nfs/dbraw/zinc/23/56/95/205235695.db2.gz QLCFUUUCDGKXNZ-BLLLJJGKSA-N 0 1 376.363 2.726 50 5 GFBAMN C[C@@H]1CN(C(C)(C)CNc2ccc([N+](=O)[O-])cc2N2CCOC2=O)C[C@H](C)O1 ZINC000078904373 205376846 /nfs/dbraw/zinc/37/68/46/205376846.db2.gz SXOLHKQDJZQTMI-OKILXGFUSA-N 0 1 392.456 2.851 50 5 GFBAMN CNc1ccc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000032912013 206095678 /nfs/dbraw/zinc/09/56/78/206095678.db2.gz WHWAEXKQGQHJLG-UHFFFAOYSA-N 0 1 397.479 2.579 50 5 GFBAMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H](C)CC)cc([N+](=O)[O-])c1O ZINC000035812710 570457087 /nfs/dbraw/zinc/45/70/87/570457087.db2.gz JUVHKUXXJAYFMB-BJOHPYRUSA-N 0 1 393.396 2.669 50 5 GFBAMN CC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001145062 570755023 /nfs/dbraw/zinc/75/50/23/570755023.db2.gz FLWLHWBRQFWTBA-UHFFFAOYSA-N 0 1 377.422 2.924 50 5 GFBAMN COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc([N+](=O)[O-])c1O ZINC000003880039 204020815 /nfs/dbraw/zinc/02/08/15/204020815.db2.gz CMLSOANBAOXYQA-UHFFFAOYSA-N 0 1 388.380 2.539 50 5 GFBAMN COc1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1 ZINC000005204194 570506095 /nfs/dbraw/zinc/50/60/95/570506095.db2.gz LXXVGTLQZHWTQP-UHFFFAOYSA-N 0 1 386.389 2.861 50 5 GFBAMN N=C1Nc2nc3ccccc3n2[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N1 ZINC000007126470 570796984 /nfs/dbraw/zinc/79/69/84/570796984.db2.gz PGCAWUQJZGDOHI-CYBMUJFWSA-N 0 1 387.197 2.803 50 5 GFBAMN O=C1Nc2ccc([N+](=O)[O-])cc2O[C@H]1CCN1CCN(c2ccccc2)CC1 ZINC000052530443 132439684 /nfs/dbraw/zinc/43/96/84/132439684.db2.gz LNRQVBSXDUFRDM-SFHVURJKSA-N 0 1 382.420 2.507 50 5 GFBAMN CS(=O)(=O)c1ccc(Sc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000022530159 221561822 /nfs/dbraw/zinc/56/18/22/221561822.db2.gz VUKYGEQCCFCJPE-UHFFFAOYSA-N 0 1 376.419 2.935 50 5 GFBAMN CCOC(=O)c1cc(C(=O)N2CCN(C3CCCCC3)CC2)cc([N+](=O)[O-])c1 ZINC000089984839 521428978 /nfs/dbraw/zinc/42/89/78/521428978.db2.gz FJYAXMZNSOLDSC-UHFFFAOYSA-N 0 1 389.452 2.862 50 5 GFBAMN O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NCc2cc(Br)ccc2F)cc1 ZINC000072274784 205319053 /nfs/dbraw/zinc/31/90/53/205319053.db2.gz NWNHWLYKWNFXNZ-JKSUJKDBSA-N 0 1 399.216 2.681 50 5 GFBAMN O=c1c2cc3c(ccn(-c4nnc[nH]4)c3=O)nc2ccn1CCC1=CCCCC1 ZINC000036360719 205014356 /nfs/dbraw/zinc/01/43/56/205014356.db2.gz RWOLHWKXJGEHHJ-UHFFFAOYSA-N 0 1 388.431 2.709 50 5 GFBAMN CCN1CCC(N(C)S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)CC1 ZINC000045805648 205097085 /nfs/dbraw/zinc/09/70/85/205097085.db2.gz ZDCXNGONYBDTQE-UHFFFAOYSA-N 0 1 375.878 2.661 50 5 GFBAMN Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)c(Cl)c1 ZINC000026540622 551121933 /nfs/dbraw/zinc/12/19/33/551121933.db2.gz HPIVDRFZYHJFOY-UHFFFAOYSA-N 0 1 385.829 2.762 50 5 GFBAMN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c1O ZINC000015011076 207039744 /nfs/dbraw/zinc/03/97/44/207039744.db2.gz ZCJSDDSJTBVOCF-ZROIWOOFSA-N 0 1 385.401 2.913 50 5 GFBAMN O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005329776 136194782 /nfs/dbraw/zinc/19/47/82/136194782.db2.gz DMVRCCNQGMOBPB-UHFFFAOYSA-N 0 1 375.406 2.913 50 5 GFBAMN COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000035979493 570490210 /nfs/dbraw/zinc/49/02/10/570490210.db2.gz RJPGQIGPUJXVLX-AWNIVKPZSA-N 0 1 387.323 2.541 50 5 GFBAMN Cc1ccc(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000103556175 570886713 /nfs/dbraw/zinc/88/67/13/570886713.db2.gz PYAHTQSMBFCJQY-HOCLYGCPSA-N 0 1 385.763 2.849 50 5 GFBAMN COc1cc(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)c([N+](=O)[O-])cc1OC ZINC000010329584 206384937 /nfs/dbraw/zinc/38/49/37/206384937.db2.gz DAXSYCZZZYXXBB-MRXNPFEDSA-N 0 1 391.399 2.784 50 5 GFBAMN COc1ccc([C@H](CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCC2)cc1 ZINC000012062767 206852382 /nfs/dbraw/zinc/85/23/82/206852382.db2.gz FLTYSIIOVAJLDK-IBGZPJMESA-N 0 1 399.447 2.936 50 5 GFBAMN CCc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1[N+](=O)[O-] ZINC000026544287 207315790 /nfs/dbraw/zinc/31/57/90/207315790.db2.gz MOBMPDXCEYRYKM-UHFFFAOYSA-N 0 1 392.437 2.522 50 5 GFBAMN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000004980366 570385830 /nfs/dbraw/zinc/38/58/30/570385830.db2.gz HUNQPHOYELSISH-UHFFFAOYSA-N 0 1 380.378 2.581 50 5 GFBAMN O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016055919 207071550 /nfs/dbraw/zinc/07/15/50/207071550.db2.gz FBOMUMBVNRUPFL-UHFFFAOYSA-N 0 1 377.404 2.947 50 5 GFBAMN CC(C)(C)NC(=O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000006211631 570342789 /nfs/dbraw/zinc/34/27/89/570342789.db2.gz HIXNHFPMQBELNN-UHFFFAOYSA-N 0 1 377.422 2.924 50 5 GFBAMN CN(C)[C@@H](CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccsc1 ZINC000048285881 570231703 /nfs/dbraw/zinc/23/17/03/570231703.db2.gz UFYIAARAKFFKAU-KRWDZBQOSA-N 0 1 385.449 2.875 50 5 GFBAMN O=C(COc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2F)CC1 ZINC000048365023 570245457 /nfs/dbraw/zinc/24/54/57/570245457.db2.gz BKICVKCXQJPYRC-UHFFFAOYSA-N 0 1 387.411 2.894 50 5 GFBAMN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000006623234 570506825 /nfs/dbraw/zinc/50/68/25/570506825.db2.gz IVVWWYWEIDRRLY-UHFFFAOYSA-N 0 1 380.378 2.566 50 5 GFBAMN O=[N+]([O-])c1cc(S(=O)(=O)NNc2ccc(C(F)(F)F)cn2)ccc1Cl ZINC000006831416 570634838 /nfs/dbraw/zinc/63/48/38/570634838.db2.gz ZGWYMEYEGPWWMY-UHFFFAOYSA-N 0 1 396.734 2.967 50 5 GFBAMN COc1cc(C(=O)NC[C@H](c2cccs2)N(C)C)c([N+](=O)[O-])cc1OC ZINC000023105547 570904252 /nfs/dbraw/zinc/90/42/52/570904252.db2.gz ZQURYAYXCBGMLU-CYBMUJFWSA-N 0 1 379.438 2.706 50 5 GFBAMN Cc1ccc(S(=O)(=O)NNc2ccc(C(F)(F)F)cn2)cc1[N+](=O)[O-] ZINC000012557659 206912308 /nfs/dbraw/zinc/91/23/08/206912308.db2.gz HYIZGBGTUZBIGO-UHFFFAOYSA-N 0 1 376.316 2.622 50 5 GFBAMN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1 ZINC000241815990 209020532 /nfs/dbraw/zinc/02/05/32/209020532.db2.gz SESCUVTUTUHSEW-XJKSGUPXSA-N 0 1 390.831 2.519 50 5 GFBAMN O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1 ZINC000000754606 570312963 /nfs/dbraw/zinc/31/29/63/570312963.db2.gz FTFFGSFIZWGJIM-UHFFFAOYSA-N 0 1 375.450 2.636 50 5 GFBAMN CCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020849822 207215417 /nfs/dbraw/zinc/21/54/17/207215417.db2.gz YOGHDYCFAKTTSF-ZDUSSCGKSA-N 0 1 375.410 2.760 50 5 GFBAMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H](C)CC)cc([N+](=O)[O-])c1O ZINC000035812713 570457293 /nfs/dbraw/zinc/45/72/93/570457293.db2.gz JUVHKUXXJAYFMB-PSLIRLAXSA-N 0 1 393.396 2.669 50 5 GFBAMN Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000004662684 570811629 /nfs/dbraw/zinc/81/16/29/570811629.db2.gz OBPIXZWOIURTTG-LZCJLJQNSA-N 0 1 397.416 2.938 50 5 GFBAMN COc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000004131968 570961282 /nfs/dbraw/zinc/96/12/82/570961282.db2.gz QTIJSNPVKDJKPJ-UHFFFAOYSA-N 0 1 386.452 2.846 50 5 GFBAMN O=C(COc1ccccc1[N+](=O)[O-])n1cc(C(=O)c2cc(F)ccc2O)cn1 ZINC000014166287 207011709 /nfs/dbraw/zinc/01/17/09/207011709.db2.gz VSWAYKRPQCVKQX-UHFFFAOYSA-N 0 1 385.307 2.586 50 5 GFBAMN Cc1cccc(CN2CCN(Cn3c4cc([N+](=O)[O-])ccc4oc3=O)CC2)c1 ZINC000012943013 208779914 /nfs/dbraw/zinc/77/99/14/208779914.db2.gz MZWQOEXFWBDGTK-UHFFFAOYSA-N 0 1 382.420 2.586 50 5 GFBAMN Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000005051679 570406542 /nfs/dbraw/zinc/40/65/42/570406542.db2.gz GUNSUUZSYYWEAY-QPJJXVBHSA-N 0 1 397.416 2.938 50 5 GFBAMN C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000036395288 570679297 /nfs/dbraw/zinc/67/92/97/570679297.db2.gz SKQASMYHQOLTOZ-GFCCVEGCSA-N 0 1 391.391 2.885 50 5 GFBAMN C[C@@H]1c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N(CCC3)C1=O ZINC000101078699 570794037 /nfs/dbraw/zinc/79/40/37/570794037.db2.gz HGASXFTWMPUWII-LLVKDONJSA-N 0 1 387.417 2.792 50 5 GFBAMN CC(C)Cn1c(=O)cc(O)nc1S[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000071794625 570893905 /nfs/dbraw/zinc/89/39/05/570893905.db2.gz DSXARZGPGQUYOQ-LLVKDONJSA-N 0 1 392.437 2.632 50 5 GFBAMN O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NCc2cc(Br)ccc2F)cc1 ZINC000072274783 570460239 /nfs/dbraw/zinc/46/02/39/570460239.db2.gz NWNHWLYKWNFXNZ-HOTGVXAUSA-N 0 1 399.216 2.681 50 5 GFBAMN O=C1Nc2ccc([N+](=O)[O-])cc2O[C@@H]1CCN1CCN(c2ccccc2)CC1 ZINC000052530442 570752748 /nfs/dbraw/zinc/75/27/48/570752748.db2.gz LNRQVBSXDUFRDM-GOSISDBHSA-N 0 1 382.420 2.507 50 5 GFBAMN O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H](CN1CCCC1)c1ccccc1 ZINC000002580955 209369424 /nfs/dbraw/zinc/36/94/24/209369424.db2.gz PYNCWUSAPJIGMN-MRXNPFEDSA-N 0 1 375.450 2.710 50 5 GFBAMN O=C1CCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CCC3 ZINC000005154092 136194590 /nfs/dbraw/zinc/19/45/90/136194590.db2.gz ZLRUSNBPAHUDJW-UHFFFAOYSA-N 0 1 387.417 2.621 50 5 GFBAMN CCOCCN1CCN(c2c(C)cc([N+](=O)[O-])cc2C(=O)OC)C[C@@H]1CC ZINC000170613114 570870656 /nfs/dbraw/zinc/87/06/56/570870656.db2.gz ZUYLYRLLVZKNIR-HNNXBMFYSA-N 0 1 379.457 2.627 50 5 GFBAMN COc1cc(C(=O)NC[C@@H](c2ccc(F)cc2)N(C)C)c([N+](=O)[O-])cc1OC ZINC000010329579 209331197 /nfs/dbraw/zinc/33/11/97/209331197.db2.gz DAXSYCZZZYXXBB-INIZCTEOSA-N 0 1 391.399 2.784 50 5 GFBAMN O=C(CNCCNc1ccc([N+](=O)[O-])cc1Cl)Nc1ccccc1[N+](=O)[O-] ZINC000005946042 570462625 /nfs/dbraw/zinc/46/26/25/570462625.db2.gz KVANTOGLWYOCFT-UHFFFAOYSA-N 0 1 393.787 2.797 50 5 GFBAMN Cc1ccc2nc([C@@H]3CCCN(c4ncc([N+](=O)[O-])cc4C(N)=O)C3)[nH]c2c1 ZINC000096006337 136183281 /nfs/dbraw/zinc/18/32/81/136183281.db2.gz PJTOYPXXELJGPJ-GFCCVEGCSA-N 0 1 380.408 2.657 50 5 GFBAMN N=C1Nc2nc3ccccc3n2[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N1 ZINC000007126479 570797224 /nfs/dbraw/zinc/79/72/24/570797224.db2.gz PGCAWUQJZGDOHI-ZDUSSCGKSA-N 0 1 387.197 2.803 50 5 GFBAMN COc1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)nn1 ZINC000005204193 570506115 /nfs/dbraw/zinc/50/61/15/570506115.db2.gz SITBUGDKJQTQSZ-UHFFFAOYSA-N 0 1 386.389 2.861 50 5 GFBAMN O=[N+]([O-])c1ccc(NCCCN2CCN(c3ncccn3)CC2)c2ncccc12 ZINC000032760694 570796038 /nfs/dbraw/zinc/79/60/38/570796038.db2.gz YFPHTJFQRXMXJC-UHFFFAOYSA-N 0 1 393.451 2.557 50 5 GFBAMN COc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c([N+](=O)[O-])cc1OC ZINC000001150191 209306671 /nfs/dbraw/zinc/30/66/71/209306671.db2.gz VFNMJMQBWUDZSY-UHFFFAOYSA-N 0 1 378.288 2.735 50 5 GFBAMN CC(C)(C)OC(=O)NC1(CNC(=O)c2n[nH]cc2[N+](=O)[O-])CCCCCC1 ZINC000095979905 211290739 /nfs/dbraw/zinc/29/07/39/211290739.db2.gz GXUGGRPDQOORHW-UHFFFAOYSA-N 0 1 381.433 2.665 50 5 GFBAMN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NCc2cc(Br)ccc2F)cc1 ZINC000072274782 211083354 /nfs/dbraw/zinc/08/33/54/211083354.db2.gz NWNHWLYKWNFXNZ-HZPDHXFCSA-N 0 1 399.216 2.681 50 5 GFBAMN CCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020849878 210362614 /nfs/dbraw/zinc/36/26/14/210362614.db2.gz RTIXGHGOXDXGPI-ZDUSSCGKSA-N 0 1 375.410 2.760 50 5 GFBAMN COc1ccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]23)cc1 ZINC000035870234 570468460 /nfs/dbraw/zinc/46/84/60/570468460.db2.gz QOCSSQQCFQPIJQ-ICSRJNTNSA-N 0 1 396.447 2.535 50 5 GFBAMN Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCC2=O)cc1[N+](=O)[O-] ZINC000012561024 570865274 /nfs/dbraw/zinc/86/52/74/570865274.db2.gz KHDSXYMNTUYVHY-UHFFFAOYSA-N 0 1 375.406 2.831 50 5 GFBAMN Cn1c2ccc([N+](=O)[O-])cc2nc1CCN1CCN(Cc2ccccc2)CC1 ZINC000002353230 209358780 /nfs/dbraw/zinc/35/87/80/209358780.db2.gz JCPQEOACIHJDAF-UHFFFAOYSA-N 0 1 379.464 2.842 50 5 GFBAMN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)c1C ZINC000032833700 570845405 /nfs/dbraw/zinc/84/54/05/570845405.db2.gz IHWDIAJJMZQDLW-UHFFFAOYSA-N 0 1 387.421 2.808 50 5 GFBAMN CCOCCN1CCN(c2c(C)cc([N+](=O)[O-])cc2C(=O)OC)C[C@H]1CC ZINC000170613113 570870596 /nfs/dbraw/zinc/87/05/96/570870596.db2.gz ZUYLYRLLVZKNIR-OAHLLOKOSA-N 0 1 379.457 2.627 50 5 GFBAMN CCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020849819 210363322 /nfs/dbraw/zinc/36/33/22/210363322.db2.gz YOGHDYCFAKTTSF-CYBMUJFWSA-N 0 1 375.410 2.760 50 5 GFBAMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CC1C(=O)Nc2nc(-c3ccccc3)nn21 ZINC000020744621 210359583 /nfs/dbraw/zinc/35/95/83/210359583.db2.gz ROCBAYIVVQYQPX-HNNXBMFYSA-N 0 1 392.375 2.684 50 5 GFBAMN CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005150425 570426147 /nfs/dbraw/zinc/42/61/47/570426147.db2.gz KPEFNQIGZOMSES-GOSISDBHSA-N 0 1 393.399 2.808 50 5 GFBAMN O=C(CCn1cnc([N+](=O)[O-])c1)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1 ZINC000032795957 570815870 /nfs/dbraw/zinc/81/58/70/570815870.db2.gz KYYSPSGIQUPYCU-HXUWFJFHSA-N 0 1 390.403 2.964 50 5 GFBAMN CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000005252348 136194660 /nfs/dbraw/zinc/19/46/60/136194660.db2.gz OTCPLNTZMSMHTN-UHFFFAOYSA-N 0 1 375.406 2.695 50 5 GFBAMN CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005146340 570426831 /nfs/dbraw/zinc/42/68/31/570426831.db2.gz YZJIOKSEJNBFGY-SFHVURJKSA-N 0 1 393.399 2.808 50 5 GFBAMN COc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1 ZINC000005204245 570506083 /nfs/dbraw/zinc/50/60/83/570506083.db2.gz MBVPIPWSEPWTKA-UHFFFAOYSA-N 0 1 386.389 2.861 50 5 GFBAMN Cc1c([N+](=O)[O-])cccc1N1C(=O)C2ON=C(c3ccccc3Cl)[C@@H]2C1=O ZINC000103545149 570886960 /nfs/dbraw/zinc/88/69/60/570886960.db2.gz RAPOUFQYDHXOJB-GOEBONIOSA-N 0 1 385.763 2.849 50 5 GFBAMN CCOC(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C([N+](=O)[O-])[C@H](c2ccccc2)N1C ZINC000252624467 571037869 /nfs/dbraw/zinc/03/78/69/571037869.db2.gz POLLWOGOMWINIK-WCIQWLHISA-N 0 1 398.415 2.763 50 5 GFBAMN COc1ccc([C@@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1 ZINC000008917115 221064503 /nfs/dbraw/zinc/06/45/03/221064503.db2.gz RHWNNMYJXBRSGM-HXUWFJFHSA-N 0 1 399.447 2.936 50 5 GFBAMN Cc1ccccc1CN1CCN(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000048343167 570240023 /nfs/dbraw/zinc/24/00/23/570240023.db2.gz JHZOTPKPDIMTJM-UHFFFAOYSA-N 0 1 392.463 2.937 50 5 GFBAMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H](C)CC)cc([N+](=O)[O-])c1O ZINC000035812715 570457300 /nfs/dbraw/zinc/45/73/00/570457300.db2.gz JUVHKUXXJAYFMB-VFZGTOFNSA-N 0 1 393.396 2.669 50 5 GFBAMN CC(C)OC[C@@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160382 570555484 /nfs/dbraw/zinc/55/54/84/570555484.db2.gz HGGHGJYFBFHXER-HOTGVXAUSA-N 0 1 378.429 2.717 50 5 GFBAMN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000012653206 221216566 /nfs/dbraw/zinc/21/65/66/221216566.db2.gz QTUOGDWWOJNWCL-DOTOQJQBSA-N 0 1 387.461 2.900 50 5 GFBAMN C[C@@H]1CN(C(C)(C)CNc2ccc([N+](=O)[O-])cc2N2CCOC2=O)C[C@@H](C)O1 ZINC000078904379 222298689 /nfs/dbraw/zinc/29/86/89/222298689.db2.gz SXOLHKQDJZQTMI-ZIAGYGMSSA-N 0 1 392.456 2.851 50 5 GFBAMN COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]23)c1 ZINC000035870905 570468367 /nfs/dbraw/zinc/46/83/67/570468367.db2.gz YCHYMPBQOWVWNX-ICSRJNTNSA-N 0 1 396.447 2.535 50 5 GFBAMN CC(C)OC[C@H](O)CN[C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160393 570555434 /nfs/dbraw/zinc/55/54/34/570555434.db2.gz HGGHGJYFBFHXER-HZPDHXFCSA-N 0 1 378.429 2.717 50 5 GFBAMN CCc1ccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)cc1 ZINC000004676679 570817183 /nfs/dbraw/zinc/81/71/83/570817183.db2.gz XHBRJURVFVOPGO-UHFFFAOYSA-N 0 1 375.406 2.755 50 5 GFBAMN COc1ccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]23)cc1 ZINC000104915551 570908000 /nfs/dbraw/zinc/90/80/00/570908000.db2.gz QOCSSQQCFQPIJQ-UYAOXDASSA-N 0 1 396.447 2.535 50 5 GFBAMN COc1ccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1 ZINC000004131974 570961364 /nfs/dbraw/zinc/96/13/64/570961364.db2.gz SCKPLTCLZBGLNT-UHFFFAOYSA-N 0 1 386.452 2.846 50 5 GFBAMN C[N@H+]1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)[C@@H](c2ccccc2)C1 ZINC000032935378 212078454 /nfs/dbraw/zinc/07/84/54/212078454.db2.gz XOXRVKVNFYJLCH-LJQANCHMSA-N 0 1 378.436 2.800 50 5 GFBAMN CN1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)[C@@H](c2ccccc2)C1 ZINC000032935378 212078457 /nfs/dbraw/zinc/07/84/57/212078457.db2.gz XOXRVKVNFYJLCH-LJQANCHMSA-N 0 1 378.436 2.800 50 5 GFBAMN O=C([C@H]1CC1[N+](=O)[O-])N1CCC(c2nc(-c3ccc(F)c(F)c3)c[nH]2)CC1 ZINC000065513534 222133817 /nfs/dbraw/zinc/13/38/17/222133817.db2.gz QLCFUUUCDGKXNZ-LRDDRELGSA-N 0 1 376.363 2.726 50 5 GFBAMN Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4Cl)=NOC3=C2[O-])cc1[N+](=O)[O-] ZINC000103556182 570886896 /nfs/dbraw/zinc/88/68/96/570886896.db2.gz PYAHTQSMBFCJQY-GOEBONIOSA-N 0 1 385.763 2.849 50 5 GFBAMN Cc1ccc(N2C(=O)C3ON=C(c4ccccc4Cl)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000103556182 570886901 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JLCQVWXVBYMVOP-JTQLQIEISA-N 0 1 391.350 2.570 50 5 GFBAMN COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]23)c1 ZINC000169677923 570599639 /nfs/dbraw/zinc/59/96/39/570599639.db2.gz YCHYMPBQOWVWNX-QUCCMNQESA-N 0 1 396.447 2.535 50 5 GFBAMN CN1CCN(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 ZINC000034868623 570803921 /nfs/dbraw/zinc/80/39/21/570803921.db2.gz FXBHHQGOGBADDW-IBGZPJMESA-N 0 1 385.424 2.904 50 5 GFBAMN CCc1ccc(C(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1[N+](=O)[O-] ZINC000089286497 222326870 /nfs/dbraw/zinc/32/68/70/222326870.db2.gz UBFISDSNQGLLBJ-UHFFFAOYSA-N 0 1 378.406 2.909 50 5 GFBAMN CC[N@H+]1CCC[C@@H]1CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-] ZINC000015164231 570786624 /nfs/dbraw/zinc/78/66/24/570786624.db2.gz KODCWVGKGBTVGM-CYBMUJFWSA-N 0 1 384.502 2.568 50 5 GFBAMN CCN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)c4ccccc4c3=O)c2)CC1 ZINC000004688315 570828543 /nfs/dbraw/zinc/82/85/43/570828543.db2.gz XXXJXKSGGFFSNI-UHFFFAOYSA-N 0 1 393.447 2.744 50 5 GFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1N1CCCC1=O ZINC000012560498 570865017 /nfs/dbraw/zinc/86/50/17/570865017.db2.gz VJSZHLRXTKNTDQ-UHFFFAOYSA-N 0 1 375.406 2.831 50 5 GFBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCC(c2nc(-c3ccc(F)c(F)c3)c[nH]2)CC1 ZINC000065513530 222134194 /nfs/dbraw/zinc/13/41/94/222134194.db2.gz QLCFUUUCDGKXNZ-WBMJQRKESA-N 0 1 376.363 2.726 50 5 GFBAMN CN(C)CC1(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CCC1 ZINC000225577152 553059388 /nfs/dbraw/zinc/05/93/88/553059388.db2.gz QUWMOADWTMRUEL-UHFFFAOYSA-N 0 1 381.376 2.785 50 5 GFBAMN O=c1c2cc3c(ccn(C4CCCCCC4)c3=O)nc2ccn1-c1nnc[nH]1 ZINC000040287529 205061141 /nfs/dbraw/zinc/06/11/41/205061141.db2.gz NSASBQBTEPYFFU-UHFFFAOYSA-N 0 1 376.420 2.714 50 5 GFBAMN CC(C)NC(=O)c1ccc(NCCCN2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000023619428 570328495 /nfs/dbraw/zinc/32/84/95/570328495.db2.gz XIRJZZKKXXKJII-GJZGRUSLSA-N 0 1 378.473 2.644 50 5 GFBAMN COc1cccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c1 ZINC000004560931 204053500 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50 5 GFBAMN CC1(C)Cc2cccc(OCCNC(=O)c3n[nH]c4ccc([N+](=O)[O-])cc43)c2O1 ZINC000024451342 570863168 /nfs/dbraw/zinc/86/31/68/570863168.db2.gz NEOCBFJSHAQPNH-UHFFFAOYSA-N 0 1 396.403 2.993 50 5 GFBAMN COc1ccc2nc([C@H](C)NS(=O)(=O)c3ccc([N+](=O)[O-])c(C)c3)[nH]c2c1 ZINC000225548023 206056458 /nfs/dbraw/zinc/05/64/58/206056458.db2.gz ICVJMFOWXISUSV-NSHDSACASA-N 0 1 390.421 2.828 50 5 GFBAMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H](C)CC)cc([N+](=O)[O-])c1O ZINC000035812708 570457167 /nfs/dbraw/zinc/45/71/67/570457167.db2.gz JUVHKUXXJAYFMB-RFAUZJTJSA-N 0 1 393.396 2.669 50 5 GFBAMN Cc1nn(C)c2ncc(NS(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)cc12 ZINC000012560621 570865201 /nfs/dbraw/zinc/86/52/01/570865201.db2.gz QBZYTIDWYOVROP-UHFFFAOYSA-N 0 1 375.410 2.603 50 5 GFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1N1CCOCC1 ZINC000009367471 204308071 /nfs/dbraw/zinc/30/80/71/204308071.db2.gz XKIQNOIINFZKQQ-UHFFFAOYSA-N 0 1 377.422 2.541 50 5 GFBAMN CC(C)OC[C@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160389 205008245 /nfs/dbraw/zinc/00/82/45/205008245.db2.gz HGGHGJYFBFHXER-CVEARBPZSA-N 0 1 378.429 2.717 50 5 GFBAMN CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C1 ZINC000055543418 205149448 /nfs/dbraw/zinc/14/94/48/205149448.db2.gz IAXSXQABTXUAGF-CQSZACIVSA-N 0 1 379.457 2.692 50 5 GFBAMN COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]23)c1 ZINC000104916270 570908045 /nfs/dbraw/zinc/90/80/45/570908045.db2.gz YCHYMPBQOWVWNX-AZUAARDMSA-N 0 1 396.447 2.535 50 5 GFBAMN COc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000015919231 204584703 /nfs/dbraw/zinc/58/47/03/204584703.db2.gz VJCFQUJVJCHNHY-UHFFFAOYSA-N 0 1 386.393 2.514 50 5 GFBAMN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1 ZINC000241815989 206128223 /nfs/dbraw/zinc/12/82/23/206128223.db2.gz SESCUVTUTUHSEW-CZUORRHYSA-N 0 1 390.831 2.519 50 5 GFBAMN CN1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)[C@H](c2ccccc2)C1 ZINC000036390126 205016110 /nfs/dbraw/zinc/01/61/10/205016110.db2.gz XOXRVKVNFYJLCH-IBGZPJMESA-N 0 1 378.436 2.800 50 5 GFBAMN Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000101177173 205617713 /nfs/dbraw/zinc/61/77/13/205617713.db2.gz PYAHTQSMBFCJQY-ZBFHGGJFSA-N 0 1 385.763 2.849 50 5 GFBAMN Nc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncc1[N+](=O)[O-] ZINC000071288798 205280860 /nfs/dbraw/zinc/28/08/60/205280860.db2.gz PEDUQBGKLDEAJR-UHFFFAOYSA-N 0 1 390.447 2.879 50 5 GFBAMN CC(C)NC(=O)c1ccc(NCCCN2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000023619431 570328492 /nfs/dbraw/zinc/32/84/92/570328492.db2.gz XIRJZZKKXXKJII-HUUCEWRRSA-N 0 1 378.473 2.644 50 5 GFBAMN CC(C)CNC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001178221 206363614 /nfs/dbraw/zinc/36/36/14/206363614.db2.gz WKJZCIUQGLBDOR-UHFFFAOYSA-N 0 1 377.422 2.781 50 5 GFBAMN CN1CCN(Cc2ccccc2CNC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000040123029 207342077 /nfs/dbraw/zinc/34/20/77/207342077.db2.gz 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COc1ccc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1 ZINC000005204247 570506104 /nfs/dbraw/zinc/50/61/04/570506104.db2.gz UTCZGLLJMWXCSQ-UHFFFAOYSA-N 0 1 386.389 2.861 50 5 GFBAMN CCN(CC)C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000000819380 206324434 /nfs/dbraw/zinc/32/44/34/206324434.db2.gz NJPLTJJVDDVFSW-MRXNPFEDSA-N 0 1 391.811 2.702 50 5 GFBAMN Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000010331998 206383975 /nfs/dbraw/zinc/38/39/75/206383975.db2.gz ZFVAQLYAPRWWNJ-SFHVURJKSA-N 0 1 384.436 2.569 50 5 GFBAMN O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1NCc1ccc(Cl)cc1 ZINC000019419177 207121516 /nfs/dbraw/zinc/12/15/16/207121516.db2.gz JTDLMKJLMBLKIE-UHFFFAOYSA-N 0 1 390.871 2.975 50 5 GFBAMN O=[N+]([O-])c1cccc(-c2ncn(CN3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000048340422 570239214 /nfs/dbraw/zinc/23/92/14/570239214.db2.gz PKYPCBRYIMKISG-UHFFFAOYSA-N 0 1 378.436 2.629 50 5 GFBAMN C[C@H]1c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N(CCC3)C1=O ZINC000005153781 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O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCc2cc(Br)ccc2F)cc1 ZINC000072274781 570460011 /nfs/dbraw/zinc/46/00/11/570460011.db2.gz NWNHWLYKWNFXNZ-CVEARBPZSA-N 0 1 399.216 2.681 50 5 GFBAMN Cc1cccc([N+](=O)[O-])c1NC(=O)CN1CCN(CCc2ccccc2)CC1 ZINC000012993860 570738952 /nfs/dbraw/zinc/73/89/52/570738952.db2.gz SCNBCAIHUFRPSY-UHFFFAOYSA-N 0 1 382.464 2.702 50 5 GFBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1 ZINC000009829206 206373379 /nfs/dbraw/zinc/37/33/79/206373379.db2.gz DNMULEIWCBVBSW-UHFFFAOYSA-N 0 1 396.388 2.500 50 5 GFBAMN Cc1nc(C2(NS(=O)(=O)c3ccccc3[N+](=O)[O-])CCCCCC2)no1 ZINC000024689178 570279022 /nfs/dbraw/zinc/27/90/22/570279022.db2.gz PZPRQCPSLLUISJ-UHFFFAOYSA-N 0 1 380.426 2.814 50 5 GFBAMN COc1ccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]23)cc1 ZINC000169677320 570597773 /nfs/dbraw/zinc/59/77/73/570597773.db2.gz QOCSSQQCFQPIJQ-QUCCMNQESA-N 0 1 396.447 2.535 50 5 GFBAMN O=C(CCn1cnc([N+](=O)[O-])c1)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 ZINC000032795956 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