smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@H](CO)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000072198573 343068968 /nfs/dbraw/zinc/06/89/68/343068968.db2.gz XWYQTSVMWGTAPR-ZCFIWIBFSA-N 0 3 226.188 0.316 10 5 BCBEHN N[C@@]1(c2ccc([N+](=O)[O-])cc2)C[C@@H](O)C1 ZINC000536956785 343652393 /nfs/dbraw/zinc/65/23/93/343652393.db2.gz AICAYKNSPWNRTC-AOOOYVTPSA-N 0 3 208.217 0.904 10 5 BCBEHN Cc1nn(C)c(N2CCNCC2)c1[N+](=O)[O-] ZINC000036748902 180357426 /nfs/dbraw/zinc/35/74/26/180357426.db2.gz KKWAALJHVGBSJR-UHFFFAOYSA-N 0 3 225.252 0.046 10 5 BCBEHN CC(C)(C)[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238857251 188019902 /nfs/dbraw/zinc/01/99/02/188019902.db2.gz YLKHXXIHQSVQFK-POYBYMJQSA-N 0 3 200.238 0.956 10 5 BCBEHN O=[N+]([O-])C1(c2ccccc2)CNCCNC1 ZINC000584639885 358325851 /nfs/dbraw/zinc/32/58/51/358325851.db2.gz YRSYBTWIIGWZDM-UHFFFAOYSA-N 0 3 221.260 0.351 10 5 BCBEHN NCC(=O)Nc1ccc(O)cc1[N+](=O)[O-] ZINC000037000626 181354918 /nfs/dbraw/zinc/35/49/18/181354918.db2.gz NKJRTFOKXMXCLA-UHFFFAOYSA-N 0 3 211.177 0.198 10 5 BCBEHN [NH3+]CC(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037000626 181354919 /nfs/dbraw/zinc/35/49/19/181354919.db2.gz NKJRTFOKXMXCLA-UHFFFAOYSA-N 0 3 211.177 0.198 10 5 BCBEHN N[C@@H](CO)c1ccc(F)c([N+](=O)[O-])c1 ZINC000072197879 384811976 /nfs/dbraw/zinc/81/19/76/384811976.db2.gz PPUQYNNVAUIWPF-ZETCQYMHSA-N 0 3 200.169 0.726 10 5 BCBEHN Cn1cncc1[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855132 388258763 /nfs/dbraw/zinc/25/87/63/388258763.db2.gz QOJPYSLYWOBUDP-MUWHJKNJSA-N 0 3 224.220 0.017 10 5 BCBEHN C[C@@H]1CN(c2ccc([N+](=O)[O-])nc2)CCN1 ZINC000052783365 132228914 /nfs/dbraw/zinc/22/89/14/132228914.db2.gz PKBMHFVXNGEQQF-MRVPVSSYSA-N 0 3 222.248 0.788 10 5 BCBEHN COc1ccc([C@@H](N)CCO)cc1[N+](=O)[O-] ZINC000044233140 175179783 /nfs/dbraw/zinc/17/97/83/175179783.db2.gz MQHWIQSHYASDAT-QMMMGPOBSA-N 0 3 226.232 0.986 10 5 BCBEHN C[C@@H](Oc1ccc(CN)cc1[N+](=O)[O-])C(N)=O ZINC000036732313 176003964 /nfs/dbraw/zinc/00/39/64/176003964.db2.gz HUVPLXJSPQBLCI-ZCFIWIBFSA-N 0 3 239.231 0.306 10 5 BCBEHN C[C@H](Oc1ccc([N+](=O)[O-])cc1CN)C(N)=O ZINC000035414527 177023500 /nfs/dbraw/zinc/02/35/00/177023500.db2.gz TWVYVYGQULJQPL-LURJTMIESA-N 0 3 239.231 0.306 10 5 BCBEHN O=[N+]([O-])c1cccnc1NC[C@H]1CNCCO1 ZINC000134267310 591907994 /nfs/dbraw/zinc/90/79/94/591907994.db2.gz YVSZAWVYSHJURZ-MRVPVSSYSA-N 0 3 238.247 0.390 10 5 BCBEHN N[C@H]1COCO[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000034597751 345831377 /nfs/dbraw/zinc/83/13/77/345831377.db2.gz OXTBSOSAYNPFLS-UWVGGRQHSA-N 0 3 224.216 0.968 10 5 BCBEHN COC(=O)C[C@@H](C(=O)OC)C(C)[N+](=O)[O-] ZINC000196221869 347838327 /nfs/dbraw/zinc/83/83/27/347838327.db2.gz NMISSWSUJCDYHM-PHDIDXHHSA-N 0 3 219.193 0.004 10 5 BCBEHN Cc1nn([C@H]2CCN(C)C2)c(N)c1[N+](=O)[O-] ZINC000061989983 180393494 /nfs/dbraw/zinc/39/34/94/180393494.db2.gz AWZACDUGVOEPMV-ZETCQYMHSA-N 0 3 225.252 0.559 10 5 BCBEHN C[C@@]1(O)CCN[C@@H](c2ccco2)C1[N+](=O)[O-] ZINC000584608745 358269139 /nfs/dbraw/zinc/26/91/39/358269139.db2.gz WVXHWDYMDXBSQS-LPEHRKFASA-N 0 3 226.232 0.710 10 5 BCBEHN N[C@@H]1C[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000036233647 181598201 /nfs/dbraw/zinc/59/82/01/181598201.db2.gz BXQWLPPRHDYORE-BDAKNGLRSA-N 0 3 221.216 0.424 10 5 BCBEHN N[C@@H]1CCn2c1nc1ccc([N+](=O)[O-])cc1c2=O ZINC000072266458 181594895 /nfs/dbraw/zinc/59/48/95/181594895.db2.gz PDXZQDWZOUHEPE-MRVPVSSYSA-N 0 3 246.226 0.708 10 5 BCBEHN COC(=O)c1c(CN)cccc1[N+](=O)[O-] ZINC000261509026 384358548 /nfs/dbraw/zinc/35/85/48/384358548.db2.gz ZDMCOADKBXYKER-UHFFFAOYSA-N 0 3 210.189 0.840 10 5 BCBEHN N[C@@H](CO)c1cc([N+](=O)[O-])ccc1F ZINC000072197875 384812647 /nfs/dbraw/zinc/81/26/47/384812647.db2.gz OOGBDIWUZZXMDT-QMMMGPOBSA-N 0 3 200.169 0.726 10 5 BCBEHN CC(C)(C)[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238857252 388259369 /nfs/dbraw/zinc/25/93/69/388259369.db2.gz YLKHXXIHQSVQFK-SVRRBLITSA-N 0 3 200.238 0.956 10 5 BCBEHN O=C1CCC([N+](=O)[O-])[C@@H](c2c[nH]cn2)N1 ZINC000238854261 388259380 /nfs/dbraw/zinc/25/93/80/388259380.db2.gz NEQRCZKXSLDDDG-HTRCEHHLSA-N 0 3 210.193 0.006 10 5 BCBEHN Cn1nccc1[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855940 388259407 /nfs/dbraw/zinc/25/94/07/388259407.db2.gz UHMFXIOCTQHRNA-APPZFPTMSA-N 0 3 224.220 0.017 10 5 BCBEHN C[C@@H]1CN(c2ccncc2[N+](=O)[O-])CCN1 ZINC000052783367 132362434 /nfs/dbraw/zinc/36/24/34/132362434.db2.gz WFJIEHSKRXACGN-MRVPVSSYSA-N 0 3 222.248 0.788 10 5 BCBEHN NCCN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000057765525 132366140 /nfs/dbraw/zinc/36/61/40/132366140.db2.gz SSFYCXHGEWABNR-UHFFFAOYSA-N 0 3 237.215 0.279 10 5 BCBEHN CNCC(=O)Nc1ccc([N+](=O)[O-])cc1OC ZINC000034979678 173334376 /nfs/dbraw/zinc/33/43/76/173334376.db2.gz GXCZCLPIVLKJRZ-UHFFFAOYSA-N 0 3 239.231 0.761 10 5 BCBEHN O=[N+]([O-])c1ccc(NC[C@H]2CNCCO2)nc1 ZINC000134270984 490393505 /nfs/dbraw/zinc/39/35/05/490393505.db2.gz LFFJNIXMDUDROJ-SECBINFHSA-N 0 3 238.247 0.390 10 5 BCBEHN O=[N+]([O-])c1cccc(NC2=NCCN2)c1 ZINC000034770842 538954842 /nfs/dbraw/zinc/95/48/42/538954842.db2.gz BAAZIBAEPGMKHT-UHFFFAOYSA-N 0 3 206.205 0.966 10 5 BCBEHN COC(=O)C1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000725256214 538056725 /nfs/dbraw/zinc/05/67/25/538056725.db2.gz XMYWXGJJCYRGEF-QMMMGPOBSA-N 0 3 236.183 0.804 10 5 BCBEHN Cc1nn([C@@H]2CCN(C)C2)c(N)c1[N+](=O)[O-] ZINC000061989982 180391815 /nfs/dbraw/zinc/39/18/15/180391815.db2.gz AWZACDUGVOEPMV-SSDOTTSWSA-N 0 3 225.252 0.559 10 5 BCBEHN NC1(c2ccc([N+](=O)[O-])cc2)CC(O)C1 ZINC000675058330 538481576 /nfs/dbraw/zinc/48/15/76/538481576.db2.gz AICAYKNSPWNRTC-UHFFFAOYSA-N 0 3 208.217 0.904 10 5 BCBEHN CN[C@H](C)C(=O)NCc1ccccc1[N+](=O)[O-] ZINC000054076880 359001759 /nfs/dbraw/zinc/00/17/59/359001759.db2.gz PAIJSYPSERRUDP-MRVPVSSYSA-N 0 3 237.259 0.819 10 5 BCBEHN NCc1ccnc([N+](=O)[O-])c1OC1CC1 ZINC000095738106 181490835 /nfs/dbraw/zinc/49/08/35/181490835.db2.gz WRHWHYPRDFAEFP-UHFFFAOYSA-N 0 3 209.205 0.990 10 5 BCBEHN Cn1nccc1[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855943 388258792 /nfs/dbraw/zinc/25/87/92/388258792.db2.gz UHMFXIOCTQHRNA-VXNVDRBHSA-N 0 3 224.220 0.017 10 5 BCBEHN C[C@H]1CN(c2ccncc2[N+](=O)[O-])CCN1 ZINC000052783368 132362467 /nfs/dbraw/zinc/36/24/67/132362467.db2.gz WFJIEHSKRXACGN-QMMMGPOBSA-N 0 3 222.248 0.788 10 5 BCBEHN CN1CC[C@@H](NCc2ccc([N+](=O)[O-])o2)C1 ZINC000042545671 173123205 /nfs/dbraw/zinc/12/32/05/173123205.db2.gz CBXXWGLJHJJHTG-MRVPVSSYSA-N 0 3 225.248 0.982 10 5 BCBEHN NC(=O)C1CC(NCc2ccccc2[N+](=O)[O-])C1 ZINC000716731362 712571523 /nfs/dbraw/zinc/57/15/23/712571523.db2.gz MBORFQZCSIOAKC-UHFFFAOYSA-N 0 3 249.270 0.948 10 5 BCBEHN Cc1cnc(NC2CNC2)c([N+](=O)[O-])c1 ZINC000085427036 344530783 /nfs/dbraw/zinc/53/07/83/344530783.db2.gz DSLPNSHYQQQUFJ-UHFFFAOYSA-N 0 3 208.221 0.682 10 5 BCBEHN CNCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000034936984 351351349 /nfs/dbraw/zinc/35/13/49/351351349.db2.gz AILOWLUUKBACHC-UHFFFAOYSA-N 0 3 239.231 0.761 10 5 BCBEHN NC(=O)CCCNCc1ccccc1[N+](=O)[O-] ZINC000037659233 181222161 /nfs/dbraw/zinc/22/21/61/181222161.db2.gz MNKNDINRCLDCIW-UHFFFAOYSA-N 0 3 237.259 0.950 10 5 BCBEHN NC(=O)C[C@@H](N)c1cccc([N+](=O)[O-])c1 ZINC000044250835 181241167 /nfs/dbraw/zinc/24/11/67/181241167.db2.gz SBEFNSNEOBFAKY-MRVPVSSYSA-N 0 3 209.205 0.470 10 5 BCBEHN COC(=O)c1ccc(CN)cc1[N+](=O)[O-] ZINC000039084066 384181719 /nfs/dbraw/zinc/18/17/19/384181719.db2.gz SJZMGHPHHMQUFE-UHFFFAOYSA-N 0 3 210.189 0.840 10 5 BCBEHN N[C@@H](CO)c1cc(F)ccc1[N+](=O)[O-] ZINC000072197877 384809929 /nfs/dbraw/zinc/80/99/29/384809929.db2.gz MQHNYQXPVIGQLJ-ZETCQYMHSA-N 0 3 200.169 0.726 10 5 BCBEHN N[C@H]1CCn2c1nc1cc([N+](=O)[O-])ccc1c2=O ZINC000072266451 385144408 /nfs/dbraw/zinc/14/44/08/385144408.db2.gz OSODITNBZWTFHF-QMMMGPOBSA-N 0 3 246.226 0.708 10 5 BCBEHN Cc1cnc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000036226498 132318704 /nfs/dbraw/zinc/31/87/04/132318704.db2.gz XENKCDQLPKMBDK-UHFFFAOYSA-N 0 3 222.248 0.708 10 5 BCBEHN Nc1cc([N+](=O)[O-])ccc1N1CCNCC1 ZINC000052841488 132362727 /nfs/dbraw/zinc/36/27/27/132362727.db2.gz RSZNXJKXUCONRB-UHFFFAOYSA-N 0 3 222.248 0.587 10 5 BCBEHN Cc1cc(N2CCNCC2)ncc1[N+](=O)[O-] ZINC000036245115 132318723 /nfs/dbraw/zinc/31/87/23/132318723.db2.gz PYADQCMUOJFWQA-UHFFFAOYSA-N 0 3 222.248 0.708 10 5 BCBEHN CNCc1ccc(OCC(N)=O)c([N+](=O)[O-])c1 ZINC000034660208 173388700 /nfs/dbraw/zinc/38/87/00/173388700.db2.gz IMOOZVADNIGPSB-UHFFFAOYSA-N 0 3 239.231 0.178 10 5 BCBEHN COc1ccc(-c2nnc(CN)[nH]2)cc1[N+](=O)[O-] ZINC000072237706 175037505 /nfs/dbraw/zinc/03/75/05/175037505.db2.gz HWVNWUNNYFIVPE-UHFFFAOYSA-N 0 3 249.230 0.847 10 5 BCBEHN CCN1CC[C@@H](Nc2ccncc2[N+](=O)[O-])C1 ZINC000389410341 346253501 /nfs/dbraw/zinc/25/35/01/346253501.db2.gz RVFKTBBSYBGNSQ-SECBINFHSA-N 0 3 236.275 0.918 10 5 BCBEHN CCN1CC[C@H](Nc2c([N+](=O)[O-])ncn2C)C1 ZINC000389111864 350078681 /nfs/dbraw/zinc/07/86/81/350078681.db2.gz AOIKAOMJPLADOJ-QMMMGPOBSA-N 0 3 239.279 0.834 10 5 BCBEHN COC(=O)C1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000725256213 538055336 /nfs/dbraw/zinc/05/53/36/538055336.db2.gz XMYWXGJJCYRGEF-MRVPVSSYSA-N 0 3 236.183 0.804 10 5 BCBEHN NC(=O)C[C@H](N)c1cccc([N+](=O)[O-])c1 ZINC000044250837 181244836 /nfs/dbraw/zinc/24/48/36/181244836.db2.gz SBEFNSNEOBFAKY-QMMMGPOBSA-N 0 3 209.205 0.470 10 5 BCBEHN NC1(c2ccccc2[N+](=O)[O-])CC(O)C1 ZINC000675058421 538481102 /nfs/dbraw/zinc/48/11/02/538481102.db2.gz FGVKLXBQNBCYNR-UHFFFAOYSA-N 0 3 208.217 0.904 10 5 BCBEHN NC(=O)c1cc([N+](=O)[O-])ccc1OC1CNC1 ZINC000062810145 181292114 /nfs/dbraw/zinc/29/21/14/181292114.db2.gz NIARFTJRNAHCHH-UHFFFAOYSA-N 0 3 237.215 0.044 10 5 BCBEHN NCC(=O)NCc1ccccc1[N+](=O)[O-] ZINC000050015906 181354477 /nfs/dbraw/zinc/35/44/77/181354477.db2.gz KSEKYBFWOSCMAT-UHFFFAOYSA-N 0 3 209.205 0.170 10 5 BCBEHN NCc1nnc(-c2cccc([N+](=O)[O-])c2)[nH]1 ZINC000061843838 384790955 /nfs/dbraw/zinc/79/09/55/384790955.db2.gz PALCQPDNMWFTNZ-UHFFFAOYSA-N 0 3 219.204 0.839 10 5 BCBEHN C[C@H]1CN(c2ncc([N+](=O)[O-])cn2)CCN1 ZINC000052783559 132362398 /nfs/dbraw/zinc/36/23/98/132362398.db2.gz FVBJTVLKJBTECK-ZETCQYMHSA-N 0 3 223.236 0.183 10 5 BCBEHN CNCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000034979666 173334178 /nfs/dbraw/zinc/33/41/78/173334178.db2.gz JVVSHECOKMETJK-UHFFFAOYSA-N 0 3 227.195 0.892 10 5 BCBEHN COc1ccc([C@H](N)CO)cc1[N+](=O)[O-] ZINC000072198160 175192346 /nfs/dbraw/zinc/19/23/46/175192346.db2.gz KYRISUCLLBIUDQ-SSDOTTSWSA-N 0 3 212.205 0.596 10 5 BCBEHN CC(C)(C)[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238857253 187329679 /nfs/dbraw/zinc/32/96/79/187329679.db2.gz YLKHXXIHQSVQFK-XPUUQOCRSA-N 0 3 200.238 0.956 10 5 BCBEHN [NH3+]CCC(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037000652 181369348 /nfs/dbraw/zinc/36/93/48/181369348.db2.gz FPKCLNMHIBVUKX-UHFFFAOYSA-N 0 3 225.204 0.588 10 5 BCBEHN COc1ccc([C@@H](N)CO)cc1[N+](=O)[O-] ZINC000072198161 384810765 /nfs/dbraw/zinc/81/07/65/384810765.db2.gz KYRISUCLLBIUDQ-ZETCQYMHSA-N 0 3 212.205 0.596 10 5 BCBEHN O=[N+]([O-])c1ccc(NC[C@H]2CNCCO2)cc1 ZINC000134268709 388396930 /nfs/dbraw/zinc/39/69/30/388396930.db2.gz WZPADKBCGFXTNS-LLVKDONJSA-N 0 3 237.259 0.995 10 5 BCBEHN COC(=O)c1cc(CN)cc([N+](=O)[O-])c1 ZINC000039084143 388407397 /nfs/dbraw/zinc/40/73/97/388407397.db2.gz WJAFDZGPQAWRHX-UHFFFAOYSA-N 0 3 210.189 0.840 10 5 BCBEHN CCn1nc(C)c([N+](=O)[O-])c1N1CCNCC1 ZINC000091554004 172248508 /nfs/dbraw/zinc/24/85/08/172248508.db2.gz DRJYHZNJEHYPAH-UHFFFAOYSA-N 0 3 239.279 0.529 10 5 BCBEHN CNC(=O)CNCCc1ccccc1[N+](=O)[O-] ZINC000062726256 173276917 /nfs/dbraw/zinc/27/69/17/173276917.db2.gz XNADUQRTQKKWMG-UHFFFAOYSA-N 0 3 237.259 0.473 10 5 BCBEHN CNC(=O)COc1ccc([N+](=O)[O-])cc1CN ZINC000035414567 173279326 /nfs/dbraw/zinc/27/93/26/173279326.db2.gz KVLWPDVAIPLRLS-UHFFFAOYSA-N 0 3 239.231 0.178 10 5 BCBEHN COCCNCCNc1ncc([N+](=O)[O-])s1 ZINC000226783880 174334020 /nfs/dbraw/zinc/33/40/20/174334020.db2.gz DHSXBJJLDYOFIN-UHFFFAOYSA-N 0 3 246.292 0.699 10 5 BCBEHN COc1cc([C@@H]2CNCCN2)ccc1[N+](=O)[O-] ZINC000145676715 175015290 /nfs/dbraw/zinc/01/52/90/175015290.db2.gz SNYAAITXAWGAME-VIFPVBQESA-N 0 3 237.259 0.837 10 5 BCBEHN COc1cc([C@H]2CNCCN2)ccc1[N+](=O)[O-] ZINC000145676895 175017140 /nfs/dbraw/zinc/01/71/40/175017140.db2.gz SNYAAITXAWGAME-SECBINFHSA-N 0 3 237.259 0.837 10 5 BCBEHN C[C@H]1CN(c2ncc([N+](=O)[O-])s2)CCN1 ZINC000226766580 177278567 /nfs/dbraw/zinc/27/85/67/177278567.db2.gz FFFRTXPYOABSSV-LURJTMIESA-N 0 3 228.277 0.849 10 5 BCBEHN N[C@@H](CO)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000072198574 343069206 /nfs/dbraw/zinc/06/92/06/343069206.db2.gz XWYQTSVMWGTAPR-LURJTMIESA-N 0 3 226.188 0.316 10 5 BCBEHN Cc1nn(C)c(N2CCN[C@@H](C)C2)c1[N+](=O)[O-] ZINC000052783499 180357454 /nfs/dbraw/zinc/35/74/54/180357454.db2.gz YMZUZWGIPPWMAT-ZETCQYMHSA-N 0 3 239.279 0.435 10 5 BCBEHN Cc1nn(C2CCN(C)CC2)c(N)c1[N+](=O)[O-] ZINC000043670257 180385536 /nfs/dbraw/zinc/38/55/36/180385536.db2.gz SHZSPNYVOLOBAQ-UHFFFAOYSA-N 0 3 239.279 0.949 10 5 BCBEHN O=C1CC[C@H](CNCc2cccc([N+](=O)[O-])c2)N1 ZINC000079926631 538111234 /nfs/dbraw/zinc/11/12/34/538111234.db2.gz GGDVFXROTSLHOU-SNVBAGLBSA-N 0 3 249.270 0.963 10 5 BCBEHN Cc1ccnc(NC2CNC2)c1[N+](=O)[O-] ZINC000085256626 356299988 /nfs/dbraw/zinc/29/99/88/356299988.db2.gz ATMLQOIGVODLKG-UHFFFAOYSA-N 0 3 208.221 0.682 10 5 BCBEHN O=Cc1ccc(N2CCNCC2)cc1[N+](=O)[O-] ZINC000725271304 541339750 /nfs/dbraw/zinc/33/97/50/541339750.db2.gz BQIPWTBWNLVAOS-UHFFFAOYSA-N 0 3 235.243 0.817 10 5 BCBEHN CN[C@H](C)C(=O)NCc1cccc([N+](=O)[O-])c1 ZINC000054077012 384731538 /nfs/dbraw/zinc/73/15/38/384731538.db2.gz CUWJUKPZWZPJFI-MRVPVSSYSA-N 0 3 237.259 0.819 10 5 BCBEHN NCc1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000072236528 384841375 /nfs/dbraw/zinc/84/13/75/384841375.db2.gz MLKVQGIZRZEKCK-UHFFFAOYSA-N 0 3 233.231 0.762 10 5 BCBEHN NCc1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000072236528 384841379 /nfs/dbraw/zinc/84/13/79/384841379.db2.gz MLKVQGIZRZEKCK-UHFFFAOYSA-N 0 3 233.231 0.762 10 5 BCBEHN NCc1nc(COc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000072236524 384841852 /nfs/dbraw/zinc/84/18/52/384841852.db2.gz YVNACARRYLTKNH-UHFFFAOYSA-N 0 3 249.230 0.751 10 5 BCBEHN Cn1cncc1[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855133 388258941 /nfs/dbraw/zinc/25/89/41/388258941.db2.gz QOJPYSLYWOBUDP-RCOVLWMOSA-N 0 3 224.220 0.017 10 5 BCBEHN C[C@H]1CN(c2ccc([N+](=O)[O-])nc2)CCN1 ZINC000052783366 132228920 /nfs/dbraw/zinc/22/89/20/132228920.db2.gz PKBMHFVXNGEQQF-QMMMGPOBSA-N 0 3 222.248 0.788 10 5 BCBEHN C[C@@H]1CN(c2ncc([N+](=O)[O-])cn2)CCN1 ZINC000052783558 132362432 /nfs/dbraw/zinc/36/24/32/132362432.db2.gz FVBJTVLKJBTECK-SSDOTTSWSA-N 0 3 223.236 0.183 10 5 BCBEHN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N ZINC000034979596 175018074 /nfs/dbraw/zinc/01/80/74/175018074.db2.gz RYBFQMIJTJEWNG-ZCFIWIBFSA-N 0 3 239.231 0.889 10 5 BCBEHN O=[N+]([O-])c1ccc(NC[C@@H]2CNCCO2)nc1 ZINC000134270960 490393445 /nfs/dbraw/zinc/39/34/45/490393445.db2.gz LFFJNIXMDUDROJ-VIFPVBQESA-N 0 3 238.247 0.390 10 5 BCBEHN CCn1c(C)nc([N+](=O)[O-])c1N1CCNCC1 ZINC000261555256 535969289 /nfs/dbraw/zinc/96/92/89/535969289.db2.gz PQXSJFKVEBQZFJ-UHFFFAOYSA-N 0 3 239.279 0.529 10 5 BCBEHN O=[N+]([O-])c1ccc(NC[C@@H]2CNCCO2)cn1 ZINC000134272897 591907969 /nfs/dbraw/zinc/90/79/69/591907969.db2.gz KQSYQDMRYZFWSV-VIFPVBQESA-N 0 3 238.247 0.390 10 5 BCBEHN CCN1CC[C@@H](Nc2ncc([N+](=O)[O-])cn2)C1 ZINC000389200530 343306428 /nfs/dbraw/zinc/30/64/28/343306428.db2.gz YPEJOGTWQOWNIA-MRVPVSSYSA-N 0 3 237.263 0.891 10 5 BCBEHN NCc1cn(CCc2ccc([N+](=O)[O-])cc2)nn1 ZINC000050224520 344659188 /nfs/dbraw/zinc/65/91/88/344659188.db2.gz AURZQECHOZIUQZ-UHFFFAOYSA-N 0 3 247.258 0.888 10 5 BCBEHN Cc1ccc([N+](=O)[O-])c(NC2CNC2)n1 ZINC000088036550 356430767 /nfs/dbraw/zinc/43/07/67/356430767.db2.gz UURWMPDGSHXDHH-UHFFFAOYSA-N 0 3 208.221 0.682 10 5 BCBEHN CN[C@H](C)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000054074473 388022828 /nfs/dbraw/zinc/02/28/28/388022828.db2.gz SELHGIWSGZXFSB-MRVPVSSYSA-N 0 3 237.259 0.819 10 5 BCBEHN Cn1nccc1[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855941 388258908 /nfs/dbraw/zinc/25/89/08/388258908.db2.gz UHMFXIOCTQHRNA-CBAPKCEASA-N 0 3 224.220 0.017 10 5 BCBEHN Cn1cncc1[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855129 388259225 /nfs/dbraw/zinc/25/92/25/388259225.db2.gz QOJPYSLYWOBUDP-HZGVNTEJSA-N 0 3 224.220 0.017 10 5 BCBEHN COCCNCCNc1ccc([N+](=O)[O-])nc1 ZINC000215529383 388555540 /nfs/dbraw/zinc/55/55/40/388555540.db2.gz WJGCDIJXJALGKW-UHFFFAOYSA-N 0 3 240.263 0.638 10 5 BCBEHN O=Cc1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000039429327 132354079 /nfs/dbraw/zinc/35/40/79/132354079.db2.gz ZUECNOPOSZYFTM-UHFFFAOYSA-N 0 3 235.243 0.817 10 5 BCBEHN CN(C)[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000003304832 172534362 /nfs/dbraw/zinc/53/43/62/172534362.db2.gz WKFXOUSFZMOKOH-MNOVXSKESA-N 0 3 240.259 0.551 10 5 BCBEHN CNCc1cc([N+](=O)[O-])ccc1OCC(N)=O ZINC000035414643 173387485 /nfs/dbraw/zinc/38/74/85/173387485.db2.gz DLIYOSDACVPHSO-UHFFFAOYSA-N 0 3 239.231 0.178 10 5 BCBEHN O=[N+]([O-])c1cccnc1NC[C@@H]1CNCCO1 ZINC000134267289 591908224 /nfs/dbraw/zinc/90/82/24/591908224.db2.gz YVSZAWVYSHJURZ-QMMMGPOBSA-N 0 3 238.247 0.390 10 5 BCBEHN O=[N+]([O-])c1ccccc1NC[C@@H]1CNCCO1 ZINC000123309829 398301554 /nfs/dbraw/zinc/30/15/54/398301554.db2.gz CHWMBHUQOHEYSN-VIFPVBQESA-N 0 3 237.259 0.995 10 5 BCBEHN NC1CN(Cc2ccc([N+](=O)[O-])s2)C1 ZINC000236171381 346205237 /nfs/dbraw/zinc/20/52/37/346205237.db2.gz VEGOIVDWVOEVGM-UHFFFAOYSA-N 0 3 213.262 0.799 10 5 BCBEHN CNC[C@H](C)N=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1 ZINC000596032925 348427387 /nfs/dbraw/zinc/42/73/87/348427387.db2.gz PXWFHDKDQHQFGM-ZETCQYMHSA-N 0 3 249.274 0.913 10 5 BCBEHN CC(C)(C)[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238857248 188192030 /nfs/dbraw/zinc/19/20/30/188192030.db2.gz YLKHXXIHQSVQFK-HTRCEHHLSA-N 0 3 200.238 0.956 10 5 BCBEHN COC(=O)c1cc(CN)ccc1[N+](=O)[O-] ZINC000039084072 358214778 /nfs/dbraw/zinc/21/47/78/358214778.db2.gz RTKAYYOCNUMMDS-UHFFFAOYSA-N 0 3 210.189 0.840 10 5 BCBEHN CN(C)CCOc1ccc([N+](=O)[O-])nc1 ZINC000168247809 368395942 /nfs/dbraw/zinc/39/59/42/368395942.db2.gz IEGMEDVUGXKOOH-UHFFFAOYSA-N 0 3 211.221 0.930 10 5 BCBEHN N[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000035679920 181571733 /nfs/dbraw/zinc/57/17/33/181571733.db2.gz IUTWNTDQBOHQCO-SSDOTTSWSA-N 0 3 221.216 0.659 10 5 BCBEHN N[C@@H](CO)c1ccc(F)cc1[N+](=O)[O-] ZINC000072197883 384810537 /nfs/dbraw/zinc/81/05/37/384810537.db2.gz PUVWXTWSGSIGNW-ZETCQYMHSA-N 0 3 200.169 0.726 10 5 BCBEHN N[C@H](CO)c1cc([N+](=O)[O-])ccc1F ZINC000072197874 384811570 /nfs/dbraw/zinc/81/15/70/384811570.db2.gz OOGBDIWUZZXMDT-MRVPVSSYSA-N 0 3 200.169 0.726 10 5 BCBEHN O=C1CCC([N+](=O)[O-])[C@@H](c2c[nH]cn2)N1 ZINC000238854262 388259119 /nfs/dbraw/zinc/25/91/19/388259119.db2.gz NEQRCZKXSLDDDG-POYBYMJQSA-N 0 3 210.193 0.006 10 5 BCBEHN COCCNCCNc1ncccc1[N+](=O)[O-] ZINC000215509442 388839364 /nfs/dbraw/zinc/83/93/64/388839364.db2.gz IIKQXTCLRYWQLR-UHFFFAOYSA-N 0 3 240.263 0.638 10 5 BCBEHN CCc1nn(C)c(N2CCNCC2)c1[N+](=O)[O-] ZINC000091560405 172039610 /nfs/dbraw/zinc/03/96/10/172039610.db2.gz URFUOWQLDRTFAR-UHFFFAOYSA-N 0 3 239.279 0.300 10 5 BCBEHN COc1ccc(-n2cc(CN)nn2)cc1[N+](=O)[O-] ZINC000062241406 175044001 /nfs/dbraw/zinc/04/40/01/175044001.db2.gz QOENAMDVTSRXPM-UHFFFAOYSA-N 0 3 249.230 0.643 10 5 BCBEHN COc1ccc(NC(=O)[C@@H](C)N)c([N+](=O)[O-])c1 ZINC000035018740 175144709 /nfs/dbraw/zinc/14/47/09/175144709.db2.gz ODWNMXRUBMHDEE-ZCFIWIBFSA-N 0 3 239.231 0.889 10 5 BCBEHN C[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1 ZINC000040456496 176746391 /nfs/dbraw/zinc/74/63/91/176746391.db2.gz XOJPADNAABHYGC-ZETCQYMHSA-N 0 3 223.232 0.905 10 5 BCBEHN O=[N+]([O-])c1nn(C2CNC2)cc1Br ZINC000054931669 368623743 /nfs/dbraw/zinc/62/37/43/368623743.db2.gz RGCVDHFRTFPZLY-UHFFFAOYSA-N 0 3 247.052 0.698 10 5 BCBEHN N[C@H](CO)c1ccc(F)c([N+](=O)[O-])c1 ZINC000072197878 384812556 /nfs/dbraw/zinc/81/25/56/384812556.db2.gz PPUQYNNVAUIWPF-SSDOTTSWSA-N 0 3 200.169 0.726 10 5 BCBEHN N[C@H](CO)c1ccc(F)cc1[N+](=O)[O-] ZINC000072197882 385050274 /nfs/dbraw/zinc/05/02/74/385050274.db2.gz PUVWXTWSGSIGNW-SSDOTTSWSA-N 0 3 200.169 0.726 10 5 BCBEHN O=[N+]([O-])c1ccc2[nH]nc(N3CCNCC3)c2c1 ZINC000089195914 387259465 /nfs/dbraw/zinc/25/94/65/387259465.db2.gz GLTHCKMBVOYIIY-UHFFFAOYSA-N 0 3 247.258 0.881 10 5 BCBEHN Cn1nccc1[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855942 388259171 /nfs/dbraw/zinc/25/91/71/388259171.db2.gz UHMFXIOCTQHRNA-IONNQARKSA-N 0 3 224.220 0.017 10 5 BCBEHN C[C@H]1CNCCN1c1ncccc1[N+](=O)[O-] ZINC000054375205 132364397 /nfs/dbraw/zinc/36/43/97/132364397.db2.gz KGFDLDPGSMDWRQ-QMMMGPOBSA-N 0 3 222.248 0.788 10 5 BCBEHN Cc1nc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000035067449 132312436 /nfs/dbraw/zinc/31/24/36/132312436.db2.gz IDDRKBOMKDXOBK-UHFFFAOYSA-N 0 3 222.248 0.708 10 5 BCBEHN O=[N+]([O-])c1cnccc1N1CCNCC1 ZINC000034938910 132337239 /nfs/dbraw/zinc/33/72/39/132337239.db2.gz KCPYVCICIJDVDN-UHFFFAOYSA-N 0 3 208.221 0.399 10 5 BCBEHN C[C@H]1CNCCN1c1ncc([N+](=O)[O-])s1 ZINC000261910842 135113326 /nfs/dbraw/zinc/11/33/26/135113326.db2.gz YBRDIDKECNQWRG-LURJTMIESA-N 0 3 228.277 0.849 10 5 BCBEHN C[C@H](Oc1ccc(CN)cc1[N+](=O)[O-])C(N)=O ZINC000036732312 177022518 /nfs/dbraw/zinc/02/25/18/177022518.db2.gz HUVPLXJSPQBLCI-LURJTMIESA-N 0 3 239.231 0.306 10 5 BCBEHN O=c1[nH][n+]([O-])nc2ccc([N+](=O)[O-])cc21 ZINC000363413256 344958998 /nfs/dbraw/zinc/95/89/98/344958998.db2.gz ZOEZNELPWBRGDV-UHFFFAOYSA-O 0 3 209.141 0.091 10 5 BCBEHN COC(=O)C[C@H](C(=O)OC)C(C)[N+](=O)[O-] ZINC000196221884 347838199 /nfs/dbraw/zinc/83/81/99/347838199.db2.gz NMISSWSUJCDYHM-RITPCOANSA-N 0 3 219.193 0.004 10 5 BCBEHN NC(=O)[C@@H](N)CCOc1ccccc1[N+](=O)[O-] ZINC000062539375 181264776 /nfs/dbraw/zinc/26/47/76/181264776.db2.gz BLISEFUAYPTASA-ZETCQYMHSA-N 0 3 239.231 0.176 10 5 BCBEHN NC(=O)[C@H](N)CCOc1ccccc1[N+](=O)[O-] ZINC000062539379 181277188 /nfs/dbraw/zinc/27/71/88/181277188.db2.gz BLISEFUAYPTASA-SSDOTTSWSA-N 0 3 239.231 0.176 10 5 BCBEHN NCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1 ZINC000050224488 181492718 /nfs/dbraw/zinc/49/27/18/181492718.db2.gz IZIPITIOPHZNQL-UHFFFAOYSA-N 0 3 233.231 0.693 10 5 BCBEHN O=[N+]([O-])c1ccc2[nH]c(N3CCNCC3)nc2c1 ZINC000094770061 384313651 /nfs/dbraw/zinc/31/36/51/384313651.db2.gz YIZPWUMYSFEWRC-UHFFFAOYSA-N 0 3 247.258 0.881 10 5 BCBEHN NCc1nc(COc2ccccc2[N+](=O)[O-])n[nH]1 ZINC000072236533 384841632 /nfs/dbraw/zinc/84/16/32/384841632.db2.gz KGADUYXOKJQQPK-UHFFFAOYSA-N 0 3 249.230 0.751 10 5 BCBEHN C[C@H]1CNCCN1c1ccc([N+](=O)[O-])nc1 ZINC000054374950 132233889 /nfs/dbraw/zinc/23/38/89/132233889.db2.gz IOARQPWDRKCMEL-QMMMGPOBSA-N 0 3 222.248 0.788 10 5 BCBEHN CN1CC[C@H](n2ncc([N+](=O)[O-])c2N)C1 ZINC000061989978 173158415 /nfs/dbraw/zinc/15/84/15/173158415.db2.gz UDOXZYUYAXVIII-LURJTMIESA-N 0 3 211.225 0.250 10 5 BCBEHN CNCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000034979687 173333644 /nfs/dbraw/zinc/33/36/44/173333644.db2.gz WJPUELQMXVCNEI-UHFFFAOYSA-N 0 3 227.195 0.892 10 5 BCBEHN CNCC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000035122318 173334351 /nfs/dbraw/zinc/33/43/51/173334351.db2.gz QGROVLQADDHJPR-UHFFFAOYSA-N 0 3 227.195 0.892 10 5 BCBEHN COC(=O)C[C@H](C(=O)OC)C(C)[N+](=O)[O-] ZINC000196221879 347838237 /nfs/dbraw/zinc/83/82/37/347838237.db2.gz NMISSWSUJCDYHM-WDSKDSINSA-N 0 3 219.193 0.004 10 5 BCBEHN N[C@@H]1CCn2c1nc1cc([N+](=O)[O-])ccc1c2=O ZINC000072266452 385144918 /nfs/dbraw/zinc/14/49/18/385144918.db2.gz OSODITNBZWTFHF-MRVPVSSYSA-N 0 3 246.226 0.708 10 5 BCBEHN O=C1CCC([N+](=O)[O-])[C@H](c2c[nH]cn2)N1 ZINC000238854263 388259161 /nfs/dbraw/zinc/25/91/61/388259161.db2.gz NEQRCZKXSLDDDG-SVRRBLITSA-N 0 3 210.193 0.006 10 5 BCBEHN O=C1CCC([N+](=O)[O-])[C@H](c2c[nH]cn2)N1 ZINC000238854264 388259420 /nfs/dbraw/zinc/25/94/20/388259420.db2.gz NEQRCZKXSLDDDG-XPUUQOCRSA-N 0 3 210.193 0.006 10 5 BCBEHN Cc1ccc([N+](=O)[O-])c(N2CCNCC2)n1 ZINC000036242636 132318540 /nfs/dbraw/zinc/31/85/40/132318540.db2.gz SMJSURSESNLFJC-UHFFFAOYSA-N 0 3 222.248 0.708 10 5 BCBEHN Cc1ccnc(N2CCNCC2)c1[N+](=O)[O-] ZINC000036245113 132318578 /nfs/dbraw/zinc/31/85/78/132318578.db2.gz UOSSKPDMJUNRQO-UHFFFAOYSA-N 0 3 222.248 0.708 10 5 BCBEHN CN1CCC(n2ncc([N+](=O)[O-])c2N)CC1 ZINC000043669422 173002021 /nfs/dbraw/zinc/00/20/21/173002021.db2.gz YQYKMUMBQODBEG-UHFFFAOYSA-N 0 3 225.252 0.640 10 5 BCBEHN CNCC(=O)N(C)Cc1cccc([N+](=O)[O-])c1 ZINC000037810948 173325508 /nfs/dbraw/zinc/32/55/08/173325508.db2.gz WWQMVRSZIVGRNG-UHFFFAOYSA-N 0 3 237.259 0.773 10 5 BCBEHN C[NH2+]CC(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037000701 173334371 /nfs/dbraw/zinc/33/43/71/173334371.db2.gz HUDOCPZXHKVIPY-UHFFFAOYSA-N 0 3 225.204 0.458 10 5 BCBEHN COc1ccc([N+](=O)[O-])cc1OC1CNC1 ZINC000054931712 175201214 /nfs/dbraw/zinc/20/12/14/175201214.db2.gz OHGZPRUPGIUOOI-UHFFFAOYSA-N 0 3 224.216 0.954 10 5 BCBEHN CN1C(=O)c2cc([N+](=O)[O-])ccc2[C@H]1CN ZINC000536954810 323963225 /nfs/dbraw/zinc/96/32/25/323963225.db2.gz MJEVQMPDGVYLDV-SECBINFHSA-N 0 3 221.216 0.680 10 5 BCBEHN O=[N+]([O-])c1ccc(NC[C@H]2CNCCO2)cn1 ZINC000134272918 591907744 /nfs/dbraw/zinc/90/77/44/591907744.db2.gz KQSYQDMRYZFWSV-SECBINFHSA-N 0 3 238.247 0.390 10 5 BCBEHN O=[N+]([O-])c1ccc(NC2=NCCN2)cc1 ZINC000140259652 537847568 /nfs/dbraw/zinc/84/75/68/537847568.db2.gz PLZAMCXEDPBIOT-UHFFFAOYSA-N 0 3 206.205 0.966 10 5 BCBEHN CCN1CC[C@H](Nc2ccncc2[N+](=O)[O-])C1 ZINC000389410343 346253582 /nfs/dbraw/zinc/25/35/82/346253582.db2.gz RVFKTBBSYBGNSQ-VIFPVBQESA-N 0 3 236.275 0.918 10 5 BCBEHN COC(=O)C[C@@H](C(=O)OC)C(C)[N+](=O)[O-] ZINC000196221861 347489019 /nfs/dbraw/zinc/48/90/19/347489019.db2.gz NMISSWSUJCDYHM-NTSWFWBYSA-N 0 3 219.193 0.004 10 5 BCBEHN CN1C(=O)c2cc([N+](=O)[O-])ccc2[C@@H]1CN ZINC000536954813 323964519 /nfs/dbraw/zinc/96/45/19/323964519.db2.gz MJEVQMPDGVYLDV-VIFPVBQESA-N 0 3 221.216 0.680 10 5 BCBEHN O=C1NCC[C@H]1NCCc1ccc([N+](=O)[O-])cc1 ZINC000610897268 358228840 /nfs/dbraw/zinc/22/88/40/358228840.db2.gz VWKNJERNXHPDGJ-LLVKDONJSA-N 0 3 249.270 0.615 10 5 BCBEHN O=[N+]([O-])c1cnc([N-]C2C[NH2+]C2)s1 ZINC000226781456 371744925 /nfs/dbraw/zinc/74/49/25/371744925.db2.gz KOWANBUQGRHNEO-UHFFFAOYSA-N 0 3 200.223 0.435 10 5 BCBEHN N[C@@]1(c2ccccc2[N+](=O)[O-])C[C@@H](O)C1 ZINC000536957869 384806560 /nfs/dbraw/zinc/80/65/60/384806560.db2.gz FGVKLXBQNBCYNR-WKFQBHICSA-N 0 3 208.217 0.904 10 5 BCBEHN N[C@H]1CCn2c1nc1ccc([N+](=O)[O-])cc1c2=O ZINC000072266459 385144820 /nfs/dbraw/zinc/14/48/20/385144820.db2.gz PDXZQDWZOUHEPE-QMMMGPOBSA-N 0 3 246.226 0.708 10 5 BCBEHN C[C@H]1CN(c2cc([N+](=O)[O-])ccn2)CCN1 ZINC000052783572 132362457 /nfs/dbraw/zinc/36/24/57/132362457.db2.gz VMUHWDHQIDLPNI-QMMMGPOBSA-N 0 3 222.248 0.788 10 5 BCBEHN CN1CC[C@@H](n2ncc([N+](=O)[O-])c2N)C1 ZINC000061989979 173127502 /nfs/dbraw/zinc/12/75/02/173127502.db2.gz UDOXZYUYAXVIII-ZCFIWIBFSA-N 0 3 211.225 0.250 10 5 BCBEHN COc1cc([N+](=O)[O-])ccc1OC1CNC1 ZINC000054931738 175017478 /nfs/dbraw/zinc/01/74/78/175017478.db2.gz SWANEHOFMPMJSG-UHFFFAOYSA-N 0 3 224.216 0.954 10 5 BCBEHN COc1ccc([C@H](N)CCO)cc1[N+](=O)[O-] ZINC000044233137 175191792 /nfs/dbraw/zinc/19/17/92/175191792.db2.gz MQHWIQSHYASDAT-MRVPVSSYSA-N 0 3 226.232 0.986 10 5 BCBEHN C[C@H]1CN(c2c([N+](=O)[O-])ncn2C)CCN1 ZINC000052783477 177275837 /nfs/dbraw/zinc/27/58/37/177275837.db2.gz JAADDEUETSZLSV-ZETCQYMHSA-N 0 3 225.252 0.126 10 5 BCBEHN CNC[C@@H](C)N=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1 ZINC000596032916 348427340 /nfs/dbraw/zinc/42/73/40/348427340.db2.gz PXWFHDKDQHQFGM-SSDOTTSWSA-N 0 3 249.274 0.913 10 5 BCBEHN Cc1nn(CCN(C)C)c(N)c1[N+](=O)[O-] ZINC000054433461 180387610 /nfs/dbraw/zinc/38/76/10/180387610.db2.gz GWIVWRCUBBSDRH-UHFFFAOYSA-N 0 3 213.241 0.244 10 5 BCBEHN Cn1cncc1[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000238855130 388259051 /nfs/dbraw/zinc/25/90/51/388259051.db2.gz QOJPYSLYWOBUDP-IMTBSYHQSA-N 0 3 224.220 0.017 10 5 BCBEHN CN1CC[C@H](NCc2ccc([N+](=O)[O-])o2)C1 ZINC000042545669 173153512 /nfs/dbraw/zinc/15/35/12/173153512.db2.gz CBXXWGLJHJJHTG-QMMMGPOBSA-N 0 3 225.248 0.982 10 5 BCBEHN C[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)CCN1 ZINC000052783476 176319291 /nfs/dbraw/zinc/31/92/91/176319291.db2.gz JAADDEUETSZLSV-SSDOTTSWSA-N 0 3 225.252 0.126 10 5 BCBEHN COc1ccc([N+](=O)[O-])c([C@@]2(N)C[C@H](O)C2)c1 ZINC000536957499 323968936 /nfs/dbraw/zinc/96/89/36/323968936.db2.gz DOTQYIBHRHCPTN-DGFRNANFSA-N 0 3 238.243 0.912 10 5 BCBEHN CCN1CC[C@H](Nc2ncc([N+](=O)[O-])cn2)C1 ZINC000389200531 343306467 /nfs/dbraw/zinc/30/64/67/343306467.db2.gz YPEJOGTWQOWNIA-QMMMGPOBSA-N 0 3 237.263 0.891 10 5 BCBEHN COc1ccc([N+](=O)[O-])c(C2(N)CC(O)C2)c1 ZINC000675058410 538481221 /nfs/dbraw/zinc/48/12/21/538481221.db2.gz DOTQYIBHRHCPTN-UHFFFAOYSA-N 0 3 238.243 0.912 10 5 BCBEHN CN(c1ncccc1[N+](=O)[O-])C1CNC1 ZINC000085258419 134272679 /nfs/dbraw/zinc/27/26/79/134272679.db2.gz KIKWQWRAVNLFRE-UHFFFAOYSA-N 0 3 208.221 0.398 10 5 BCBEHN NCc1nc(COc2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000072236529 384841540 /nfs/dbraw/zinc/84/15/40/384841540.db2.gz HMHBOYRWQRRBOY-UHFFFAOYSA-N 0 3 249.230 0.751 10 5 BCBEHN O=[N+]([O-])c1ccccc1NC[C@H]1CNCCO1 ZINC000123310079 388651451 /nfs/dbraw/zinc/65/14/51/388651451.db2.gz CHWMBHUQOHEYSN-SECBINFHSA-N 0 3 237.259 0.995 10 5 BCBEHN C[C@@H](Oc1ccc([N+](=O)[O-])cc1CN)C(N)=O ZINC000035414528 176004727 /nfs/dbraw/zinc/00/47/27/176004727.db2.gz TWVYVYGQULJQPL-ZCFIWIBFSA-N 0 3 239.231 0.306 10 5 BCBEHN NC[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000072201147 343069476 /nfs/dbraw/zinc/06/94/76/343069476.db2.gz TTXWUGNAANUIHK-ZCFIWIBFSA-N 0 3 225.204 0.282 10 5 BCBEHN NC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000072201148 343069656 /nfs/dbraw/zinc/06/96/56/343069656.db2.gz TTXWUGNAANUIHK-LURJTMIESA-N 0 3 225.204 0.282 10 5 BCBEHN COCCNCCNc1ccc([N+](=O)[O-])cn1 ZINC000215529645 136277757 /nfs/dbraw/zinc/27/77/57/136277757.db2.gz CIMSTAGVGRMDFU-UHFFFAOYSA-N 0 3 240.263 0.638 10 5 BCBEHN O=[N+]([O-])c1c([N-]C2C[NH2+]C2)nc2sccn21 ZINC000085259402 344515072 /nfs/dbraw/zinc/51/50/72/344515072.db2.gz PXLXYXJGDFHDIR-UHFFFAOYSA-N 0 3 239.260 0.688 10 5 BCBEHN CCN1CC[C@@H](Nc2c([N+](=O)[O-])ncn2C)C1 ZINC000389111863 350078526 /nfs/dbraw/zinc/07/85/26/350078526.db2.gz AOIKAOMJPLADOJ-MRVPVSSYSA-N 0 3 239.279 0.834 10 5 BCBEHN Cc1nn(C)c(N2CCN[C@H](C)C2)c1[N+](=O)[O-] ZINC000052783498 180356134 /nfs/dbraw/zinc/35/61/34/180356134.db2.gz YMZUZWGIPPWMAT-SSDOTTSWSA-N 0 3 239.279 0.435 10 5 BCBEHN COc1ccc([N+](=O)[O-])cc1NC1=NCCN1 ZINC000675073456 538505871 /nfs/dbraw/zinc/50/58/71/538505871.db2.gz YEDPAPRPGBYUNG-UHFFFAOYSA-N 0 3 236.231 0.975 10 5 BCBEHN N[C@@H]1C[C@H]1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000036233662 181600855 /nfs/dbraw/zinc/60/08/55/181600855.db2.gz OMSSPBCLODLASA-HTQZYQBOSA-N 0 3 221.216 0.424 10 5 BCBEHN N[C@H](CO)c1cc(F)ccc1[N+](=O)[O-] ZINC000072197876 385049226 /nfs/dbraw/zinc/04/92/26/385049226.db2.gz MQHNYQXPVIGQLJ-SSDOTTSWSA-N 0 3 200.169 0.726 10 5 BCBEHN O=[N+]([O-])c1ccc(NC[C@@H]2CNCCO2)cc1 ZINC000134268692 388396918 /nfs/dbraw/zinc/39/69/18/388396918.db2.gz WZPADKBCGFXTNS-NSHDSACASA-N 0 3 237.259 0.995 10 5 BCBEHN O=[N+]([O-])c1ccnc(N2CCNCC2)c1 ZINC000034925388 132337041 /nfs/dbraw/zinc/33/70/41/132337041.db2.gz MIXDGCKFNRMARQ-UHFFFAOYSA-N 0 3 208.221 0.399 10 5 BCBEHN C[C@H]1CNCCN1c1ccc([N+](=O)[O-])cn1 ZINC000054375226 132364332 /nfs/dbraw/zinc/36/43/32/132364332.db2.gz HDUCHXGIUDFNEP-QMMMGPOBSA-N 0 3 222.248 0.788 10 5 BCBEHN CNCC(=O)N(C)c1ccc([N+](=O)[O-])cc1 ZINC000020362191 173325201 /nfs/dbraw/zinc/32/52/01/173325201.db2.gz UZMRTCXNKVOFQT-UHFFFAOYSA-N 0 3 223.232 0.777 10 5 BCBEHN CNCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000034979681 173334770 /nfs/dbraw/zinc/33/47/70/173334770.db2.gz XTLPWKWAFVFETR-UHFFFAOYSA-N 0 3 209.205 0.753 10 5 BCBEHN C[C@@H]1CN(c2ncc([N+](=O)[O-])s2)CCN1 ZINC000226766577 176320980 /nfs/dbraw/zinc/32/09/80/176320980.db2.gz FFFRTXPYOABSSV-ZCFIWIBFSA-N 0 3 228.277 0.849 10 5 BCBEHN C[C@H]([NH3+])CC(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037607475 176757578 /nfs/dbraw/zinc/75/75/78/176757578.db2.gz BWDUFJHZJFGVGD-LURJTMIESA-N 0 3 239.231 0.976 10 5 BCBEHN