smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000000000510 384495216 /nfs/dbraw/zinc/49/52/16/384495216.db2.gz OBBCSXFCDPPXOL-LURJTMIESA-N 0 0 201.182 -0.201 50 5 investigational BBBARN O=C(c1cc([N+](=O)[O-])n[nH]1)N1CCOCC1 ZINC000000031168 182651842 /nfs/dbraw/zinc/65/18/42/182651842.db2.gz QOIQUESODSAKTE-UHFFFAOYSA-N 0 0 226.192 -0.210 50 5 BBBARN Nn1cnn(Cc2ccc([N+](=O)[O-])cc2)c1=O ZINC000000032936 631287891 /nfs/dbraw/zinc/28/78/91/631287891.db2.gz SXKAESAMNSZLPZ-UHFFFAOYSA-N 0 0 235.203 -0.285 50 5 BBBARN O=C(Cn1cc([N+](=O)[O-])cn1)N1CCOCC1 ZINC000000054879 182065505 /nfs/dbraw/zinc/06/55/05/182065505.db2.gz MVRYZUKTOQPUQE-UHFFFAOYSA-N 0 0 240.219 -0.350 50 5 BBBARN NC(=O)c1ccc([N+](=O)[O-])cc1C(N)=O ZINC000000056712 181302490 /nfs/dbraw/zinc/30/24/90/181302490.db2.gz XWCDSCYRIROFIO-UHFFFAOYSA-N 0 0 209.161 -0.207 50 5 BBBARN O=[N+]([O-])c1ccc([C@H](O)[C@H](O)CO)cc1 ZINC000000056784 384446467 /nfs/dbraw/zinc/44/64/67/384446467.db2.gz IUZVZBIQZKBWCC-BDAKNGLRSA-N 0 0 213.189 -0.019 50 5 in-vitro BBBARN O=[N+]([O-])c1ccc([C@@H](O)[C@H](O)CO)cc1 ZINC000000056785 187243964 /nfs/dbraw/zinc/24/39/64/187243964.db2.gz IUZVZBIQZKBWCC-RKDXNWHRSA-N 0 0 213.189 -0.019 50 5 in-vitro BBBARN O=[N+]([O-])c1ccc([C@H](O)[C@@H](O)CO)cc1 ZINC000000056786 187243983 /nfs/dbraw/zinc/24/39/83/187243983.db2.gz IUZVZBIQZKBWCC-IUCAKERBSA-N 0 0 213.189 -0.019 50 5 in-vitro BBBARN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](O)CO)cc1 ZINC000000056787 188272785 /nfs/dbraw/zinc/27/27/85/188272785.db2.gz IUZVZBIQZKBWCC-DTWKUNHWSA-N 0 0 213.189 -0.019 50 5 in-vitro BBBARN Cc1nn2c(nc3ccccc3c2=O)n(N)c1=O ZINC000000162446 180393559 /nfs/dbraw/zinc/39/35/59/180393559.db2.gz XSKRQLWWPAIQSY-UHFFFAOYSA-N 0 0 243.226 -0.573 50 5 BBBARN NC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21 ZINC000000169256 181248316 /nfs/dbraw/zinc/24/83/16/181248316.db2.gz XJXYMIGVSHJOCY-UHFFFAOYSA-N 0 0 237.171 -0.012 50 5 BBBARN Cn1ncc([N+](=O)[O-])c1C(=O)N1CCOCC1 ZINC000000175417 383861854 /nfs/dbraw/zinc/86/18/54/383861854.db2.gz LBJTZJNCOBAOKN-UHFFFAOYSA-N 0 0 240.219 -0.199 50 5 BBBARN O=C(Cn1cnc([N+](=O)[O-])n1)N1CCCC1 ZINC000000197125 182072572 /nfs/dbraw/zinc/07/25/72/182072572.db2.gz SKTLDRUELRBGIZ-UHFFFAOYSA-N 0 0 225.208 -0.191 50 5 BBBARN NC(=O)c1cccc([N+](=O)[O-])c1C(N)=O ZINC000000255728 491128887 /nfs/dbraw/zinc/12/88/87/491128887.db2.gz GMOAOEGBMSRFFQ-UHFFFAOYSA-N 0 0 209.161 -0.207 50 5 BBBARN O=C(Cn1cnc([N+](=O)[O-])c1)N1CCOCC1 ZINC000000336313 182071750 /nfs/dbraw/zinc/07/17/50/182071750.db2.gz PRWAGRCGSYYBJE-UHFFFAOYSA-N 0 0 240.219 -0.350 50 5 BBBARN Cn1c(=O)[nH]c(=O)c2cc([N+](=O)[O-])cnc21 ZINC000000339426 344701802 /nfs/dbraw/zinc/70/18/02/344701802.db2.gz AEIGIZCEWCUSEW-UHFFFAOYSA-N 0 0 222.160 -0.470 50 5 BBBARN NC1NNn2nc(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000000352331 181337612 /nfs/dbraw/zinc/33/76/12/181337612.db2.gz HETHNXRKWXEASM-UHFFFAOYSA-N 0 0 247.218 -0.730 50 5 BBBARN O=c1ccc(=O)c2c(=O)c3ccccc3c(=O)c1=2 ZINC000000397790 356357852 /nfs/dbraw/zinc/35/78/52/356357852.db2.gz KNCZUXHSQJQWIB-UHFFFAOYSA-N 0 0 238.198 -0.119 50 5 BBBARN COc1coc([C@H](O)C[N+](=O)[O-])cc1=O ZINC000000480732 175388257 /nfs/dbraw/zinc/38/82/57/175388257.db2.gz OJBOSPIPTADOOZ-ZCFIWIBFSA-N 0 0 215.161 -0.042 50 5 BBBARN COc1coc([C@@H](O)C[N+](=O)[O-])cc1=O ZINC000000480733 175388266 /nfs/dbraw/zinc/38/82/66/175388266.db2.gz OJBOSPIPTADOOZ-LURJTMIESA-N 0 0 215.161 -0.042 50 5 BBBARN O=C(Cn1cnc([N+](=O)[O-])n1)N1CCOCC1 ZINC000000978160 182072676 /nfs/dbraw/zinc/07/26/76/182072676.db2.gz GMJASVRKCDSTCW-UHFFFAOYSA-N 0 0 241.207 -0.955 50 5 BBBARN CNC(=O)c1ncn(C(=O)OC)c1[N+](=O)[O-] ZINC000001020647 173314930 /nfs/dbraw/zinc/31/49/30/173314930.db2.gz ZYCBNXXVFPPZJI-UHFFFAOYSA-N 0 0 228.164 -0.235 50 5 BBBARN O=[N+]([O-])c1nonc1-n1cc(CO)nn1 ZINC000001030728 346176177 /nfs/dbraw/zinc/17/61/77/346176177.db2.gz NTEXHQOYXTVNRV-UHFFFAOYSA-N 0 0 212.125 -0.949 50 5 BBBARN CC(=O)Cn1nc([N+](=O)[O-])n2ncnc12 ZINC000001051424 385731173 /nfs/dbraw/zinc/73/11/73/385731173.db2.gz MLAZWHMNUOUNGV-UHFFFAOYSA-N 0 0 210.153 -0.577 50 5 BBBARN CCOC(=O)Cn1nnc([N+](=O)[O-])n1 ZINC000001076054 170237641 /nfs/dbraw/zinc/23/76/41/170237641.db2.gz FJSRIWJWANJPSM-UHFFFAOYSA-N 0 0 201.142 -0.856 50 5 BBBARN CCOC(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000001094008 170237910 /nfs/dbraw/zinc/23/79/10/170237910.db2.gz IJKYMLBNYHCLIH-UHFFFAOYSA-N 0 0 200.154 -0.251 50 5 BBBARN O=[N+]([O-])[C@@H]1CS(=O)(=O)C=C1N1CCOCC1 ZINC000001229597 182920052 /nfs/dbraw/zinc/92/00/52/182920052.db2.gz VKEOBSWLTLRDMS-MRVPVSSYSA-N 0 0 248.260 -0.766 50 5 BBBARN CCOC(=O)Cc1nc([N+](=O)[O-])n[nH]1 ZINC000001295920 170236681 /nfs/dbraw/zinc/23/66/81/170236681.db2.gz QBNIAZPZUDIHHU-UHFFFAOYSA-N 0 0 200.154 -0.182 50 5 BBBARN NNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001420480 353573968 /nfs/dbraw/zinc/57/39/68/353573968.db2.gz QENBJCMCPIVGMF-UHFFFAOYSA-N 0 0 217.206 -0.253 50 5 BBBARN O=C(Cn1ccc([N+](=O)[O-])n1)N1CCOCC1 ZINC000001428845 182066838 /nfs/dbraw/zinc/06/68/38/182066838.db2.gz UNRAWXSUALYSGL-UHFFFAOYSA-N 0 0 240.219 -0.350 50 5 BBBARN Cn1c(COC(N)=O)ncc1[N+](=O)[O-] ZINC000001482167 355859289 /nfs/dbraw/zinc/85/92/89/355859289.db2.gz PQFRTXSWDXZRRS-UHFFFAOYSA-N 0 0 200.154 -0.076 50 5 in-man BBBARN CCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000001509262 355899054 /nfs/dbraw/zinc/89/90/54/355899054.db2.gz ANPLWLSDQYEUGP-UHFFFAOYSA-N 0 0 239.191 -0.649 50 5 BBBARN NC(=O)c1cc(C(N)=O)cc([N+](=O)[O-])c1 ZINC000001678488 181289175 /nfs/dbraw/zinc/28/91/75/181289175.db2.gz SDQJTJLJXCWVQR-UHFFFAOYSA-N 0 0 209.161 -0.207 50 5 BBBARN NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001687183 357133389 /nfs/dbraw/zinc/13/33/89/357133389.db2.gz QSFQGKRLZCXSPE-UHFFFAOYSA-N 0 0 217.206 -0.253 50 5 BBBARN Cn1c(Cl)c([N+](=O)[O-])c(=O)n(C)c1=O ZINC000001694953 357154453 /nfs/dbraw/zinc/15/44/53/357154453.db2.gz ZOPMTVMJANWXKJ-UHFFFAOYSA-N 0 0 219.584 -0.354 50 5 BBBARN COc1ncnc(OCCO)c1[N+](=O)[O-] ZINC000002027158 387220919 /nfs/dbraw/zinc/22/09/19/387220919.db2.gz KHGJRBHVHHENIB-UHFFFAOYSA-N 0 0 215.165 -0.236 50 5 BBBARN Cc1nc([N+](=O)[O-])cn1CC(=O)NCCO ZINC000002192124 180060692 /nfs/dbraw/zinc/06/06/92/180060692.db2.gz ATKRYXJWIFHSLT-UHFFFAOYSA-N 0 0 228.208 -0.792 50 5 BBBARN C[N+](C)(CCO)CCCS(=O)(=O)[O-] ZINC000002379127 383959444 /nfs/dbraw/zinc/95/94/44/383959444.db2.gz CNXPCGBLGHKAIL-UHFFFAOYSA-O 0 0 212.291 -0.667 50 5 in-vitro BBBARN O=[N+]([O-])c1ccccc1S(=O)(=O)NCCO ZINC000002468867 371552482 /nfs/dbraw/zinc/55/24/82/371552482.db2.gz UUFFUHLKZMSVPW-UHFFFAOYSA-N 0 0 246.244 -0.135 50 5 BBBARN Cn1cnc([N+](=O)[O-])c1C(=O)NCCCO ZINC000002478578 642366921 /nfs/dbraw/zinc/36/69/21/642366921.db2.gz QOGMDYZYGUDRDI-UHFFFAOYSA-N 0 0 228.208 -0.560 50 5 BBBARN O=c1[n-][n+](-c2cccc([N+](=O)[O-])c2)no1 ZINC000002489547 371558692 /nfs/dbraw/zinc/55/86/92/371558692.db2.gz FQANKJJOZJUQAS-UHFFFAOYSA-O 0 0 209.141 -0.040 50 5 BBBARN Cc1nc([N+](=O)[O-])cn1CC(=O)NCCCO ZINC000002491697 180060583 /nfs/dbraw/zinc/06/05/83/180060583.db2.gz PGWMXVZVOFOCEX-UHFFFAOYSA-N 0 0 242.235 -0.402 50 5 BBBARN COCCNC(=O)CCn1ccc([N+](=O)[O-])n1 ZINC000002782431 174320822 /nfs/dbraw/zinc/32/08/22/174320822.db2.gz PQRXGJLEIVODKD-UHFFFAOYSA-N 0 0 242.235 -0.056 50 5 BBBARN CCCNC(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000002807231 169233401 /nfs/dbraw/zinc/23/34/01/169233401.db2.gz YBIIERKBNVTUCB-UHFFFAOYSA-N 0 0 213.197 -0.288 50 5 BBBARN NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 ZINC000003271243 181238536 /nfs/dbraw/zinc/23/85/36/181238536.db2.gz ALQZTQJVUITAJX-UHFFFAOYSA-N 0 0 214.133 -0.170 50 5 BBBARN NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O ZINC000003352020 181247906 /nfs/dbraw/zinc/24/79/06/181247906.db2.gz HMFNWJMNEBCWJR-UHFFFAOYSA-N 0 0 248.198 -0.210 50 5 BBBARN Cn1nc([N+](=O)[O-])nc1-n1cc([N+](=O)[O-])cn1 ZINC000003617019 388383931 /nfs/dbraw/zinc/38/39/31/388383931.db2.gz FGORKTMTFNCJNM-UHFFFAOYSA-N 0 0 239.151 -0.183 50 5 BBBARN O=C(c1n[nH]cc1[N+](=O)[O-])N1CCOCC1 ZINC000003833169 397923568 /nfs/dbraw/zinc/92/35/68/397923568.db2.gz BDGUBBIJHWFIRT-UHFFFAOYSA-N 0 0 226.192 -0.210 50 5 BBBARN O=c1[nH]cnc2c1c([N+](=O)[O-])nn2CCO ZINC000003852617 351336571 /nfs/dbraw/zinc/33/65/71/351336571.db2.gz GUCIYDZFLNYPJB-UHFFFAOYSA-N 0 0 225.164 -0.568 50 5 BBBARN O=[N+]([O-])c1cn(CCO)c([N+](=O)[O-])n1 ZINC000003877924 351388767 /nfs/dbraw/zinc/38/87/67/351388767.db2.gz WNURBLVAAMWYCX-UHFFFAOYSA-N 0 0 202.126 -0.308 50 5 BBBARN Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-] ZINC000003878087 132315760 /nfs/dbraw/zinc/31/57/60/132315760.db2.gz SWKWFVUPJOATMR-UHFFFAOYSA-N 0 0 225.208 -0.196 50 5 BBBARN NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000003885124 351422697 /nfs/dbraw/zinc/42/26/97/351422697.db2.gz YXTIEPFZXOVXHS-UHFFFAOYSA-N 0 0 232.221 -0.472 50 5 BBBARN Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000003885128 188102165 /nfs/dbraw/zinc/10/21/65/188102165.db2.gz DZJCUJCWFQPICK-UHFFFAOYSA-N 0 0 217.206 -0.176 50 5 BBBARN NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000003885828 372085305 /nfs/dbraw/zinc/08/53/05/372085305.db2.gz IHLRXXTYALIWND-UHFFFAOYSA-N 0 0 217.206 -0.253 50 5 BBBARN COC(CNc1ncnc(N)c1[N+](=O)[O-])OC ZINC000003912486 372087710 /nfs/dbraw/zinc/08/77/10/372087710.db2.gz KGMCZAZEGMFLSI-UHFFFAOYSA-N 0 0 243.223 -0.002 50 5 BBBARN Nc1ncnc(NCCCO)c1[N+](=O)[O-] ZINC000003912491 181807517 /nfs/dbraw/zinc/80/75/17/181807517.db2.gz WUIDCPZZDQZDMF-UHFFFAOYSA-N 0 0 213.197 -0.239 50 5 BBBARN C[C@H](O)CNc1ncnc(N)c1[N+](=O)[O-] ZINC000003912493 372088145 /nfs/dbraw/zinc/08/81/45/372088145.db2.gz QHEOJQONUJJSCZ-BYPYZUCNSA-N 0 0 213.197 -0.240 50 5 BBBARN C[C@@H](O)CNc1ncnc(N)c1[N+](=O)[O-] ZINC000003912494 372087589 /nfs/dbraw/zinc/08/75/89/372087589.db2.gz QHEOJQONUJJSCZ-SCSAIBSYSA-N 0 0 213.197 -0.240 50 5 BBBARN Nc1ncnc(NCCOCCO)c1[N+](=O)[O-] ZINC000003912500 388388640 /nfs/dbraw/zinc/38/86/40/388388640.db2.gz KNLYOGHWSCBSHM-UHFFFAOYSA-N 0 0 243.223 -0.612 50 5 BBBARN CCOC(=O)CNc1ncnc(N)c1[N+](=O)[O-] ZINC000003912539 170228419 /nfs/dbraw/zinc/22/84/19/170228419.db2.gz SAZICPHDUKRFOB-UHFFFAOYSA-N 0 0 241.207 -0.058 50 5 BBBARN CN1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1 ZINC000003912675 132315641 /nfs/dbraw/zinc/31/56/41/132315641.db2.gz HEDYFGRLHPGNND-UHFFFAOYSA-N 0 0 238.251 -0.281 50 5 BBBARN NC(=O)c1cc(C(N)=O)c(N)c([N+](=O)[O-])c1 ZINC000004014194 181288692 /nfs/dbraw/zinc/28/86/92/181288692.db2.gz ZVVKBBWXPXGRPT-UHFFFAOYSA-N 0 0 224.176 -0.625 50 5 BBBARN CCNc1[nH]c(=O)n(C)c(=O)c1[N+](=O)[O-] ZINC000004085842 170170507 /nfs/dbraw/zinc/17/05/07/170170507.db2.gz XDLRGGOOLPRLIJ-UHFFFAOYSA-N 0 0 214.181 -0.586 50 5 BBBARN CC(C)Nc1c([N+](=O)[O-])nn(C)[n+]1[O-] ZINC000004143892 167141768 /nfs/dbraw/zinc/14/17/68/167141768.db2.gz OZDNZPTZHZKZTD-UHFFFAOYSA-N 0 0 201.186 -0.218 50 5 BBBARN COC(=O)CCn1cnc([N+](=O)[O-])n1 ZINC000004152199 173568907 /nfs/dbraw/zinc/56/89/07/173568907.db2.gz FIJGITPHCVSQPP-UHFFFAOYSA-N 0 0 200.154 -0.251 50 5 BBBARN CCOC(=O)CNC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000004170488 170224842 /nfs/dbraw/zinc/22/48/42/170224842.db2.gz PCIXYKHPINYCRR-UHFFFAOYSA-N 0 0 242.191 -0.389 50 5 BBBARN O=[N+]([O-])c1ncn(CCO)c1[N+](=O)[O-] ZINC000004170578 372156060 /nfs/dbraw/zinc/15/60/60/372156060.db2.gz CMYZHWIAUSMICT-UHFFFAOYSA-N 0 0 202.126 -0.308 50 5 BBBARN Nc1nc(N)c([N+](=O)[O-])nc1[N+](=O)[O-] ZINC000004185273 372161828 /nfs/dbraw/zinc/16/18/28/372161828.db2.gz QZQFSFHCMJAFJA-UHFFFAOYSA-N 0 0 200.114 -0.543 50 5 BBBARN NC(=S)NN=c1cc[nH]cc1[N+](=O)[O-] ZINC000004190840 181318267 /nfs/dbraw/zinc/31/82/67/181318267.db2.gz ZUDLWPIEJUPHEC-UHFFFAOYSA-N 0 0 213.222 -0.428 50 5 BBBARN CNc1nc(N)c([N+](=O)[O-])c(NCCO)n1 ZINC000004306233 388398000 /nfs/dbraw/zinc/39/80/00/388398000.db2.gz AFFFHXLEGHEVCG-UHFFFAOYSA-N 0 0 228.212 -0.587 50 5 BBBARN CC(=O)Cn1nc([N+](=O)[O-])nc1[N+](=O)[O-] ZINC000004342436 342853204 /nfs/dbraw/zinc/85/32/04/342853204.db2.gz GIXLKJRGNJIETC-UHFFFAOYSA-N 0 0 215.125 -0.317 50 5 BBBARN O=[N+]([O-])c1n[nH]c(-c2nc([N+](=O)[O-])n[nH]2)n1 ZINC000004342437 712641584 /nfs/dbraw/zinc/64/15/84/712641584.db2.gz AHXZYSSGVZAEPX-UHFFFAOYSA-N 0 0 226.112 -0.594 50 5 BBBARN Cc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c12 ZINC000004494577 180074095 /nfs/dbraw/zinc/07/40/95/180074095.db2.gz WCBVREYYYFUYFG-UHFFFAOYSA-N 0 0 248.158 -0.579 50 5 BBBARN COc1nc(N)c([N+](=O)[O-])c(OC)n1 ZINC000004523182 175392423 /nfs/dbraw/zinc/39/24/23/175392423.db2.gz AEFIKWJHKJRACJ-UHFFFAOYSA-N 0 0 200.154 -0.016 50 5 BBBARN COC(=O)CCNc1nc([N+](=O)[O-])nn1C ZINC000004558143 342892619 /nfs/dbraw/zinc/89/26/19/342892619.db2.gz JUHZBIAXFVUTCQ-UHFFFAOYSA-N 0 0 229.196 -0.302 50 5 BBBARN CCOc1n[n+]([O-])c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004667916 398109168 /nfs/dbraw/zinc/10/91/68/398109168.db2.gz FSGGQLDJZIIDLG-UHFFFAOYSA-N 0 0 230.136 -0.070 50 5 BBBARN COc1n[n+]([O-])c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004668633 191120083 /nfs/dbraw/zinc/12/00/83/191120083.db2.gz GCBFEKOPFMITSV-UHFFFAOYSA-N 0 0 216.109 -0.460 50 5 BBBARN O=C(c1[nH]cnc1[N+](=O)[O-])N1CCOCC1 ZINC000004715222 343974490 /nfs/dbraw/zinc/97/44/90/343974490.db2.gz KXIXGAZCTMEOTP-UHFFFAOYSA-N 0 0 226.192 -0.210 50 5 BBBARN NC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1 ZINC000004721684 181313094 /nfs/dbraw/zinc/31/30/94/181313094.db2.gz AJWRGOPDOFXLNV-UHFFFAOYSA-N 0 0 238.163 -0.679 50 5 BBBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nn1cnnc1 ZINC000004743002 182066266 /nfs/dbraw/zinc/06/62/66/182066266.db2.gz RPXNQQLPQUBNAP-UHFFFAOYSA-N 0 0 237.179 -0.847 50 5 BBBARN NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1 ZINC000004743344 181312886 /nfs/dbraw/zinc/31/28/86/181312886.db2.gz HKEFNAWYZLFXGD-UHFFFAOYSA-N 0 0 238.163 -0.679 50 5 BBBARN COC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-] ZINC000004813081 173645545 /nfs/dbraw/zinc/64/55/45/173645545.db2.gz PBJMQXPULOOIAW-UHFFFAOYSA-N 0 0 230.136 -0.128 50 5 BBBARN O=[N+]([O-])[C@H]1CS(=O)(=O)C=C1N1CCOCC1 ZINC000004991996 182920639 /nfs/dbraw/zinc/92/06/39/182920639.db2.gz VKEOBSWLTLRDMS-QMMMGPOBSA-N 0 0 248.260 -0.766 50 5 BBBARN CC(=O)Cn1c(=O)n(C)nc1[N+](=O)[O-] ZINC000005027350 187928447 /nfs/dbraw/zinc/92/84/47/187928447.db2.gz UNYRKYCFIIIKJZ-UHFFFAOYSA-N 0 0 200.154 -0.921 50 5 BBBARN CN(C)c1nc(N)c([N+](=O)[O-])c(NCCO)n1 ZINC000005050760 344921105 /nfs/dbraw/zinc/92/11/05/344921105.db2.gz SJGYZLPQUOFJJI-UHFFFAOYSA-N 0 0 242.239 -0.563 50 5 BBBARN NNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000005248849 345948974 /nfs/dbraw/zinc/94/89/74/345948974.db2.gz NFSAIJZRYKAYFN-UHFFFAOYSA-N 0 0 232.221 -0.671 50 5 BBBARN Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1C(N)=O ZINC000005350115 346614659 /nfs/dbraw/zinc/61/46/59/346614659.db2.gz NXBKMQPLPPKZRL-UHFFFAOYSA-N 0 0 211.177 -0.001 50 5 BBBARN Nc1ncnc(N[C@H](CO)CCO)c1[N+](=O)[O-] ZINC000005447360 385111942 /nfs/dbraw/zinc/11/19/42/385111942.db2.gz XSMMPZVQNWGTDE-YFKPBYRVSA-N 0 0 243.223 -0.878 50 5 BBBARN Nc1ncnc(N[C@@H](CO)CCO)c1[N+](=O)[O-] ZINC000005447361 181807487 /nfs/dbraw/zinc/80/74/87/181807487.db2.gz XSMMPZVQNWGTDE-RXMQYKEDSA-N 0 0 243.223 -0.878 50 5 BBBARN CCN(CCO)c1ncnc(N)c1[N+](=O)[O-] ZINC000005499509 169860143 /nfs/dbraw/zinc/86/01/43/169860143.db2.gz VTBVQERNEUDBDM-UHFFFAOYSA-N 0 0 227.224 -0.214 50 5 BBBARN CCN1CCN(c2nc([N+](=O)[O-])nn2C)CC1 ZINC000005562660 346255589 /nfs/dbraw/zinc/25/55/89/346255589.db2.gz SMXCHOGUNBKEPO-UHFFFAOYSA-N 0 0 240.267 -0.135 50 5 BBBARN NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000005714363 181235150 /nfs/dbraw/zinc/23/51/50/181235150.db2.gz CFIQDWBHKKESDK-UHFFFAOYSA-N 0 0 223.188 -0.190 50 5 BBBARN Cn1c([N+](=O)[O-])cnc1S(C)(=O)=O ZINC000006072271 355822474 /nfs/dbraw/zinc/82/24/74/355822474.db2.gz RSOPCRYPVDDVAX-UHFFFAOYSA-N 0 0 205.195 -0.268 50 5 BBBARN CN1C(=O)N(C)[C@H]2[C@H]1N(C)C(=C[N+](=O)[O-])N2C ZINC000006420891 387001037 /nfs/dbraw/zinc/00/10/37/387001037.db2.gz CLEHOKPURANNNP-YUMQZZPRSA-N 0 0 241.251 -0.411 50 5 BBBARN O=c1[n-][n+](-c2ccc([N+](=O)[O-])cc2)no1 ZINC000006536248 183008614 /nfs/dbraw/zinc/00/86/14/183008614.db2.gz NSGMWYNFZUDTDC-UHFFFAOYSA-O 0 0 209.141 -0.452 50 5 BBBARN NC(=S)c1nnc2c([N+](=O)[O-])ncn2c1N ZINC000006694818 181323131 /nfs/dbraw/zinc/32/31/31/181323131.db2.gz JQNFNAFUIWUXGL-UHFFFAOYSA-N 0 0 239.220 -0.751 50 5 BBBARN COn1cc([N+](=O)[O-])cc([N+](=O)[O-])c1=O ZINC000006794346 360856880 /nfs/dbraw/zinc/85/68/80/360856880.db2.gz XWVFSTZFTOCWEH-UHFFFAOYSA-N 0 0 215.121 -0.277 50 5 BBBARN Cn1nc([N+](=O)[O-])nc1N1CCOCC1 ZINC000007078125 491080334 /nfs/dbraw/zinc/08/03/34/491080334.db2.gz SGPMQHUYTPDSOX-UHFFFAOYSA-N 0 0 213.197 -0.440 50 5 BBBARN CN(CCO)c1c([N+](=O)[O-])ncn1C ZINC000008308500 372558142 /nfs/dbraw/zinc/55/81/42/372558142.db2.gz AZFYYADLXXCCNA-UHFFFAOYSA-N 0 0 200.198 -0.243 50 5 BBBARN O=[N+]([O-])c1cn(-c2nonc2[N+](=O)[O-])nn1 ZINC000008442401 372720325 /nfs/dbraw/zinc/72/03/25/372720325.db2.gz NZQAYGKHEVFALD-UHFFFAOYSA-N 0 0 227.096 -0.533 50 5 BBBARN O=[N+]([O-])C[C@H]1C([N+](=O)[O-])=CN=C2N=NNN21 ZINC000008445181 182919785 /nfs/dbraw/zinc/91/97/85/182919785.db2.gz AZIIPJFRHKFTTO-BYPYZUCNSA-N 0 0 227.140 -0.693 50 5 BBBARN O=[N+]([O-])C[C@@H]1C([N+](=O)[O-])=CN=C2N=NNN21 ZINC000008445182 182919640 /nfs/dbraw/zinc/91/96/40/182919640.db2.gz AZIIPJFRHKFTTO-SCSAIBSYSA-N 0 0 227.140 -0.693 50 5 BBBARN Cn1nnnc1Sc1nc([N+](=O)[O-])nn1C ZINC000008892137 180876730 /nfs/dbraw/zinc/87/67/30/180876730.db2.gz SNSYASRHIVKLRT-UHFFFAOYSA-N 0 0 242.224 -0.602 50 5 BBBARN O=[N+]([O-])c1nonc1-c1nonc1[N+](=O)[O-] ZINC000009041729 373159534 /nfs/dbraw/zinc/15/95/34/373159534.db2.gz HLXBOVLDHPUWBQ-UHFFFAOYSA-N 0 0 228.080 -0.064 50 5 BBBARN NC(=O)CCn1cc([N+](=O)[O-])ccc1=O ZINC000009053797 181227683 /nfs/dbraw/zinc/22/76/83/181227683.db2.gz OUPGKXZSJYFAHZ-UHFFFAOYSA-N 0 0 211.177 -0.368 50 5 BBBARN Cn1nc([N+](=O)[O-])nc1-n1cnc([N+](=O)[O-])n1 ZINC000009185391 388422131 /nfs/dbraw/zinc/42/21/31/388422131.db2.gz VYRFXZKUJPULKV-UHFFFAOYSA-N 0 0 240.139 -0.788 50 5 BBBARN O=[N+]([O-])[C@H]1CNC=C(Br)[C@@H]1O ZINC000009193743 373564035 /nfs/dbraw/zinc/56/40/35/373564035.db2.gz YZIDYPJLZGGULQ-WHFBIAKZSA-N 0 0 223.026 -0.168 50 5 BBBARN O=[N+]([O-])[C@H]1CNC=C(Br)[C@H]1O ZINC000009203911 373567887 /nfs/dbraw/zinc/56/78/87/373567887.db2.gz YZIDYPJLZGGULQ-CRCLSJGQSA-N 0 0 223.026 -0.168 50 5 BBBARN O=[N+]([O-])[C@@H]1CNC=C(Br)[C@H]1O ZINC000009203918 370422991 /nfs/dbraw/zinc/42/29/91/370422991.db2.gz YZIDYPJLZGGULQ-RFZPGFLSSA-N 0 0 223.026 -0.168 50 5 BBBARN O=[N+]([O-])[C@@H]1CNC=C(Br)[C@@H]1O ZINC000009203926 182919699 /nfs/dbraw/zinc/91/96/99/182919699.db2.gz YZIDYPJLZGGULQ-UHNVWZDZSA-N 0 0 223.026 -0.168 50 5 BBBARN Cc1nc2[nH]c(N)nn2c(=O)c1[N+](=O)[O-] ZINC000012372229 180114784 /nfs/dbraw/zinc/11/47/84/180114784.db2.gz OBQKQAZKIKCENS-UHFFFAOYSA-N 0 0 210.153 -0.371 50 5 BBBARN CC(=O)NCCn1nc([N+](=O)[O-])nc1[N+](=O)[O-] ZINC000012379535 343052329 /nfs/dbraw/zinc/05/23/29/343052329.db2.gz ASNMTGUAVFUDSR-UHFFFAOYSA-N 0 0 244.167 -0.769 50 5 BBBARN COc1nc(OC)c([N+](=O)[O-])[n+]([O-])c1[N+](=O)[O-] ZINC000012417979 175396903 /nfs/dbraw/zinc/39/69/03/175396903.db2.gz WMQHDQBNBKQJJP-UHFFFAOYSA-N 0 0 246.135 -0.451 50 5 BBBARN O=C1CN(c2ccc([N+](=O)[O-])cn2)CCN1 ZINC000012937982 132243772 /nfs/dbraw/zinc/24/37/72/132243772.db2.gz PCCBBTRAESJVKS-UHFFFAOYSA-N 0 0 222.204 -0.074 50 5 BBBARN Cn1cnc([N+](=O)[O-])c1C(=O)N1CCOCC1 ZINC000013233693 361964763 /nfs/dbraw/zinc/96/47/63/361964763.db2.gz NTHCRDFMDDYZEJ-UHFFFAOYSA-N 0 0 240.219 -0.199 50 5 BBBARN COC[C@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000013283639 371030183 /nfs/dbraw/zinc/03/01/83/371030183.db2.gz OBBCSXFCDPPXOL-ZCFIWIBFSA-N 0 0 201.182 -0.201 50 5 investigational BBBARN Cc1[nH]c(=O)c(C(N)=O)c(C)c1[N+](=O)[O-] ZINC000013467724 177505840 /nfs/dbraw/zinc/50/58/40/177505840.db2.gz NMIJIRAEDGBOGL-UHFFFAOYSA-N 0 0 211.177 -0.001 50 5 BBBARN O=C1C[C@H](n2cc([N+](=O)[O-])cn2)[C@@H](CO)O1 ZINC000014987818 350562900 /nfs/dbraw/zinc/56/29/00/350562900.db2.gz URLTYZSUPMLXCA-NKWVEPMBSA-N 0 0 227.176 -0.360 50 5 BBBARN O=[N+]([O-])c1cc2c(no[n+]2[O-])c2c1no[n+]2[O-] ZINC000015767224 355824925 /nfs/dbraw/zinc/82/49/25/355824925.db2.gz UZZCSVAQNWFVQL-UHFFFAOYSA-N 0 0 239.103 -0.856 50 5 BBBARN [O-][n+]1onc2c1c1nc[nH]c1c1no[n+]([O-])c12 ZINC000015974339 183318617 /nfs/dbraw/zinc/31/86/17/183318617.db2.gz ADGWBHGJJFQEEG-UHFFFAOYSA-N 0 0 234.131 -0.888 50 5 BBBARN Nc1nc2ncc([N+](=O)[O-])cc2c(=O)[nH]1 ZINC000018202610 344658063 /nfs/dbraw/zinc/65/80/63/344658063.db2.gz AVWYTIWVBSPYAC-UHFFFAOYSA-N 0 0 207.149 -0.192 50 5 BBBARN NC(=O)c1[nH]nc([N+](=O)[O-])c1[N+](=O)[O-] ZINC000018210553 181286105 /nfs/dbraw/zinc/28/61/05/181286105.db2.gz ICNGKBNFRODBHR-UHFFFAOYSA-N 0 0 201.098 -0.675 50 5 BBBARN O=[N+]([O-])C1([N+](=O)[O-])CCCc2c1no[n+]2[O-] ZINC000019288356 371129532 /nfs/dbraw/zinc/12/95/32/371129532.db2.gz HJQFXTCWLYBUIV-UHFFFAOYSA-N 0 0 230.136 -0.650 50 5 BBBARN CC(CC[C@H](O)CO)([N+](=O)[O-])[N+](=O)[O-] ZINC000019319397 384515337 /nfs/dbraw/zinc/51/53/37/384515337.db2.gz HKKVEPQNDQLBLY-YFKPBYRVSA-N 0 0 208.170 -0.611 50 5 BBBARN CC(CC[C@@H](O)CO)([N+](=O)[O-])[N+](=O)[O-] ZINC000019319988 167805419 /nfs/dbraw/zinc/80/54/19/167805419.db2.gz HKKVEPQNDQLBLY-RXMQYKEDSA-N 0 0 208.170 -0.611 50 5 BBBARN O=[N+]([O-])C12CN3CN(C1)CC([N+](=O)[O-])(C3)C2 ZINC000019320446 371131509 /nfs/dbraw/zinc/13/15/09/371131509.db2.gz PEAVOCFYRIZZJU-UHFFFAOYSA-N 0 0 228.208 -0.990 50 5 BBBARN CN1CC2([N+](=O)[O-])CN(C)CC([N+](=O)[O-])(C1)C2 ZINC000019537287 187313750 /nfs/dbraw/zinc/31/37/50/187313750.db2.gz XNLABIJSWHXLRJ-UHFFFAOYSA-N 0 0 244.251 -0.702 50 5 BBBARN Nc1nc(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-] ZINC000019800992 353163603 /nfs/dbraw/zinc/16/36/03/353163603.db2.gz DBTJVFSKYZRHRQ-UHFFFAOYSA-N 0 0 214.141 -0.355 50 5 BBBARN Cn1nc([N+](=O)[O-])nc1Sc1nc[nH]n1 ZINC000019828130 384539968 /nfs/dbraw/zinc/53/99/68/384539968.db2.gz XTQHFJRXWXAYNO-UHFFFAOYSA-N 0 0 227.209 -0.007 50 5 BBBARN CC1(C)C2([N+](=O)[O-])CNCC1([N+](=O)[O-])CNC2 ZINC000019882127 388750782 /nfs/dbraw/zinc/75/07/82/388750782.db2.gz YPURPDUJCCOAIV-UHFFFAOYSA-N 0 0 244.251 -0.750 50 5 BBBARN O=[N+]([O-])c1ccc(N(CCO)CCO)nc1 ZINC000020320640 371265927 /nfs/dbraw/zinc/26/59/27/371265927.db2.gz YUUZSBYKTCADTD-UHFFFAOYSA-N 0 0 227.220 -0.219 50 5 BBBARN O=[N+]([O-])c1c[nH]nc1-c1cnc2nnnn2c1 ZINC000020428710 371280581 /nfs/dbraw/zinc/28/05/81/371280581.db2.gz VAMGKTOPTQTTGQ-UHFFFAOYSA-N 0 0 232.163 -0.182 50 5 BBBARN NNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000021499883 181518322 /nfs/dbraw/zinc/51/83/22/181518322.db2.gz MDHCWYWHOLSFGY-UHFFFAOYSA-N 0 0 231.233 -0.112 50 5 BBBARN O=C1CN(c2ncccc2[N+](=O)[O-])CCN1 ZINC000023623293 132332916 /nfs/dbraw/zinc/33/29/16/132332916.db2.gz VGVPAXOUMONUAN-UHFFFAOYSA-N 0 0 222.204 -0.074 50 5 BBBARN Cn1c2cc([N+](=O)[O-])c(N)nc2n(C)c1=O ZINC000025075518 180611801 /nfs/dbraw/zinc/61/18/01/180611801.db2.gz BHRUUGDPXWHGIW-UHFFFAOYSA-N 0 0 223.192 -0.238 50 5 BBBARN Nc1nc(N)nc(Cn2cnc([N+](=O)[O-])c2)n1 ZINC000026123519 356473534 /nfs/dbraw/zinc/47/35/34/356473534.db2.gz UTESVYODLOAFCJ-UHFFFAOYSA-N 0 0 236.195 -0.811 50 5 BBBARN COCCCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000028270632 174240030 /nfs/dbraw/zinc/24/00/30/174240030.db2.gz RVJPKNGYNQZZAW-UHFFFAOYSA-N 0 0 242.235 -0.056 50 5 BBBARN COC[C@@H](C)NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000028277172 388848478 /nfs/dbraw/zinc/84/84/78/388848478.db2.gz OOMDXQWHFRMTRP-SSDOTTSWSA-N 0 0 242.235 -0.058 50 5 BBBARN COC[C@H](C)NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000028277174 371586101 /nfs/dbraw/zinc/58/61/01/371586101.db2.gz OOMDXQWHFRMTRP-ZETCQYMHSA-N 0 0 242.235 -0.058 50 5 BBBARN NS(=O)(=O)c1ccc([N+](=O)[O-])nc1 ZINC000028769295 181532336 /nfs/dbraw/zinc/53/23/36/181532336.db2.gz VCKYBMRVGOWVBY-UHFFFAOYSA-N 0 0 203.179 -0.363 50 5 BBBARN NS(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000028771489 181532387 /nfs/dbraw/zinc/53/23/87/181532387.db2.gz LCCFZPAJPRESBK-UHFFFAOYSA-N 0 0 203.179 -0.363 50 5 BBBARN NS(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000028771721 371650599 /nfs/dbraw/zinc/65/05/99/371650599.db2.gz QFFPFFCAPYLOFR-UHFFFAOYSA-N 0 0 203.179 -0.363 50 5 BBBARN O=c1[nH][nH]c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000030952831 371996750 /nfs/dbraw/zinc/99/67/50/371996750.db2.gz IAWBFWGMAXQZGG-UHFFFAOYSA-N 0 0 222.160 -0.238 50 5 BBBARN O=c1c([N+](=O)[O-])cn(O)cc1[N+](=O)[O-] ZINC000031671838 182986488 /nfs/dbraw/zinc/98/64/88/182986488.db2.gz YCLPBCRIRBKPHZ-UHFFFAOYSA-N 0 0 201.094 -0.098 50 5 BBBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC1 ZINC000031672482 182065451 /nfs/dbraw/zinc/06/54/51/182065451.db2.gz VWBNSILWTDAEGO-UHFFFAOYSA-N 0 0 237.215 -0.011 50 5 BBBARN O=[N+]([O-])c1ccc(NC[C@H](O)CO)nc1 ZINC000034476339 346294139 /nfs/dbraw/zinc/29/41/39/346294139.db2.gz IYCQNPBENNXHKL-ZETCQYMHSA-N 0 0 213.193 -0.245 50 5 BBBARN O=[N+]([O-])c1ccc(NC[C@@H](O)CO)nc1 ZINC000034476340 346294399 /nfs/dbraw/zinc/29/43/99/346294399.db2.gz IYCQNPBENNXHKL-SSDOTTSWSA-N 0 0 213.193 -0.245 50 5 BBBARN Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000034539234 346901763 /nfs/dbraw/zinc/90/17/63/346901763.db2.gz SKATTZSUUSDLRS-UHFFFAOYSA-N 0 0 217.206 -0.176 50 5 BBBARN CN1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1 ZINC000034728664 536426980 /nfs/dbraw/zinc/42/69/80/536426980.db2.gz XDMCGIKCFBFDIW-UHFFFAOYSA-N 0 0 238.251 -0.281 50 5 BBBARN O=[N+]([O-])c1ccc(S(=O)(=O)NCCO)cc1 ZINC000035610844 182940328 /nfs/dbraw/zinc/94/03/28/182940328.db2.gz RRXYYTBAMKTKSY-UHFFFAOYSA-N 0 0 246.244 -0.135 50 5 BBBARN NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000036948429 712521658 /nfs/dbraw/zinc/52/16/58/712521658.db2.gz KKRCIZCNUJUBJQ-UHFFFAOYSA-N 0 0 246.200 -0.029 50 5 BBBARN CCc1nnc(-n2cc([N+](=O)[O-])cn2)n1N ZINC000040216550 172045027 /nfs/dbraw/zinc/04/50/27/172045027.db2.gz FAMORYYVZYAWIG-UHFFFAOYSA-N 0 0 223.196 -0.352 50 5 BBBARN CN(CCO)c1ncnc(N)c1[N+](=O)[O-] ZINC000041154202 172762171 /nfs/dbraw/zinc/76/21/71/172762171.db2.gz AYTQZTTXNAASLF-UHFFFAOYSA-N 0 0 213.197 -0.605 50 5 BBBARN CN(CC(N)=O)c1ccc([N+](=O)[O-])cn1 ZINC000043272416 343025226 /nfs/dbraw/zinc/02/52/26/343025226.db2.gz QBGKFURFHPRMIZ-UHFFFAOYSA-N 0 0 210.193 -0.089 50 5 BBBARN NC(=O)c1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000043674033 343698719 /nfs/dbraw/zinc/69/87/19/343698719.db2.gz GNUWTGFHHFWNRZ-UHFFFAOYSA-N 0 0 245.216 -0.659 50 5 BBBARN COC(=O)Cn1cccc([N+](=O)[O-])c1=O ZINC000044136877 173648097 /nfs/dbraw/zinc/64/80/97/173648097.db2.gz ZMKHLIVBMSVMCP-UHFFFAOYSA-N 0 0 212.161 -0.071 50 5 BBBARN CS(=O)(=O)NCCCn1cc([N+](=O)[O-])cn1 ZINC000048287621 411184439 /nfs/dbraw/zinc/18/44/39/411184439.db2.gz LGQMCJXEVCWCTC-UHFFFAOYSA-N 0 0 248.264 -0.269 50 5 BBBARN O=C(Nc1c[nH]ccc1=O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000048597661 182346301 /nfs/dbraw/zinc/34/63/01/182346301.db2.gz WISPNRLIIQTFLO-VDTYLAMSSA-N 0 0 223.188 -0.021 50 5 BBBARN O=C(Nc1c[nH]ccc1=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000048597663 182346720 /nfs/dbraw/zinc/34/67/20/182346720.db2.gz WISPNRLIIQTFLO-FSPLSTOPSA-N 0 0 223.188 -0.021 50 5 BBBARN O=C(Nc1c[nH]ccc1=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000048597665 182346280 /nfs/dbraw/zinc/34/62/80/182346280.db2.gz WISPNRLIIQTFLO-IYSWYEEDSA-N 0 0 223.188 -0.021 50 5 BBBARN O=C(Nc1c[nH]ccc1=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000048597667 182347252 /nfs/dbraw/zinc/34/72/52/182347252.db2.gz WISPNRLIIQTFLO-CAHLUQPWSA-N 0 0 223.188 -0.021 50 5 BBBARN NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1N ZINC000050697824 181234734 /nfs/dbraw/zinc/23/47/34/181234734.db2.gz YLBUIJMPXSMERD-UHFFFAOYSA-N 0 0 238.203 -0.608 50 5 BBBARN CS(=O)(=O)CCn1cccc([N+](=O)[O-])c1=O ZINC000058406246 388382773 /nfs/dbraw/zinc/38/27/73/388382773.db2.gz OZAYVWCQCBFXEM-UHFFFAOYSA-N 0 0 246.244 -0.199 50 5 BBBARN Nc1nc(NCCOCCO)ncc1[N+](=O)[O-] ZINC000062022632 385027457 /nfs/dbraw/zinc/02/74/57/385027457.db2.gz SPOVSDVULBMFEI-UHFFFAOYSA-N 0 0 243.223 -0.612 50 5 BBBARN Nc1nc(NCCCO)ncc1[N+](=O)[O-] ZINC000071285892 384791208 /nfs/dbraw/zinc/79/12/08/384791208.db2.gz IDOFQUGATWJZHB-UHFFFAOYSA-N 0 0 213.197 -0.239 50 5 BBBARN COc1ccc([N+](=O)[O-])c(S(N)(=O)=O)n1 ZINC000071765901 187598262 /nfs/dbraw/zinc/59/82/62/187598262.db2.gz MXJWSXSONRMCAS-UHFFFAOYSA-N 0 0 233.205 -0.354 50 5 BBBARN CNC(=O)CN(C=O)c1ncc([N+](=O)[O-])s1 ZINC000071773228 173271181 /nfs/dbraw/zinc/27/11/81/173271181.db2.gz HCFSHUZEJMDSKX-UHFFFAOYSA-N 0 0 244.232 -0.240 50 5 BBBARN CC1(C)NC(=O)c2cnc([N+](=O)[O-])n2N1 ZINC000075259891 356922100 /nfs/dbraw/zinc/92/21/00/356922100.db2.gz RRKFWJUWJBPGHN-UHFFFAOYSA-N 0 0 211.181 -0.186 50 5 BBBARN CC(=O)Cn1cnc(-n2ncc([N+](=O)[O-])n2)n1 ZINC000075280074 188132591 /nfs/dbraw/zinc/13/25/91/188132591.db2.gz OSZDHKVYBIKBJL-UHFFFAOYSA-N 0 0 237.179 -0.644 50 5 BBBARN CCS(=O)(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000077932400 388678086 /nfs/dbraw/zinc/67/80/86/388678086.db2.gz FKRQVJJRCCRQAV-UHFFFAOYSA-N 0 0 248.264 -0.269 50 5 BBBARN CN(C)S(=O)(=O)n1ccnc1[N+](=O)[O-] ZINC000082046652 411569871 /nfs/dbraw/zinc/56/98/71/411569871.db2.gz IKIRODUWLINOTO-UHFFFAOYSA-N 0 0 220.210 -0.554 50 5 BBBARN Cc1ccn(CCC(N)=O)c(=O)c1[N+](=O)[O-] ZINC000084247990 488040440 /nfs/dbraw/zinc/04/04/40/488040440.db2.gz PGRRINVFJZECNS-UHFFFAOYSA-N 0 0 225.204 -0.060 50 5 BBBARN Nc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1 ZINC000085223712 385054075 /nfs/dbraw/zinc/05/40/75/385054075.db2.gz UBELRONIIKUZTD-UHFFFAOYSA-N 0 0 217.206 -0.176 50 5 BBBARN Cc1nn(C)c(NC[C@H](O)CO)c1[N+](=O)[O-] ZINC000085245396 180358169 /nfs/dbraw/zinc/35/81/69/180358169.db2.gz LRTKTULKGVYGRA-LURJTMIESA-N 0 0 230.224 -0.598 50 5 BBBARN Cc1nn(C)c(NC[C@@H](O)CO)c1[N+](=O)[O-] ZINC000085245398 180358676 /nfs/dbraw/zinc/35/86/76/180358676.db2.gz LRTKTULKGVYGRA-ZCFIWIBFSA-N 0 0 230.224 -0.598 50 5 BBBARN O=[N+]([O-])c1ncn(Cn2ncnc2[N+](=O)[O-])n1 ZINC000085375422 188142883 /nfs/dbraw/zinc/14/28/83/188142883.db2.gz NBKXNPYEKJVQLR-UHFFFAOYSA-N 0 0 240.139 -0.808 50 5 BBBARN Cn1nc([N+](=O)[O-])cc1C(=O)N1CCOCC1 ZINC000085432381 385180850 /nfs/dbraw/zinc/18/08/50/385180850.db2.gz OYYOWAFWURILPB-UHFFFAOYSA-N 0 0 240.219 -0.199 50 5 BBBARN CNC(=O)Cn1cc([N+](=O)[O-])c(C)cc1=O ZINC000089568479 173284101 /nfs/dbraw/zinc/28/41/01/173284101.db2.gz ADXRDQWQVJYZLS-UHFFFAOYSA-N 0 0 225.204 -0.189 50 5 BBBARN COC(=O)c1nn2c(c1[N+](=O)[O-])C(=O)NCC2 ZINC000091696055 388648485 /nfs/dbraw/zinc/64/84/85/388648485.db2.gz PYZMUOLTHHGMAN-UHFFFAOYSA-N 0 0 240.175 -0.679 50 5 BBBARN Nc1c(C(=O)N2CC(O)C2)cccc1[N+](=O)[O-] ZINC000095422145 388769910 /nfs/dbraw/zinc/76/99/10/388769910.db2.gz YIHHSUBPNOWKFX-UHFFFAOYSA-N 0 0 237.215 -0.006 50 5 BBBARN NNC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21 ZINC000095470271 181517181 /nfs/dbraw/zinc/51/71/81/181517181.db2.gz CNDTVFJDPAPFIL-UHFFFAOYSA-N 0 0 242.216 -0.493 50 5 BBBARN Nc1cc([N+](=O)[O-])ccc1OC[C@H](O)CO ZINC000096316039 388815477 /nfs/dbraw/zinc/81/54/77/388815477.db2.gz WXNWGESLINOGIE-SSDOTTSWSA-N 0 0 228.204 -0.091 50 5 BBBARN Nc1cc([N+](=O)[O-])ccc1OC[C@@H](O)CO ZINC000096316040 388816004 /nfs/dbraw/zinc/81/60/04/388816004.db2.gz WXNWGESLINOGIE-ZETCQYMHSA-N 0 0 228.204 -0.091 50 5 BBBARN Cn1cc([N+](=O)[O-])c2c1c(=O)n(C)c(=O)n2C ZINC000098086996 180610046 /nfs/dbraw/zinc/61/00/46/180610046.db2.gz DRKBFUOPAGKHCT-UHFFFAOYSA-N 0 0 238.203 -0.516 50 5 BBBARN CC1(C)[N-]c2ccc([N+](=O)[O-])c(N)c2[N+]1=O ZINC000100432224 384504114 /nfs/dbraw/zinc/50/41/14/384504114.db2.gz ISOQJYMDROCEPP-UHFFFAOYSA-N 0 0 222.204 -0.465 50 5 BBBARN O=[N+]([O-])N1CCC([N+](=O)[O-])([N+](=O)[O-])C1 ZINC000100838988 387473397 /nfs/dbraw/zinc/47/33/97/387473397.db2.gz DIJWOMCODCZHAZ-UHFFFAOYSA-N 0 0 206.114 -0.867 50 5 BBBARN CCOC(=O)Cn1ncc([N+](=O)[O-])n1 ZINC000169794913 170237666 /nfs/dbraw/zinc/23/76/66/170237666.db2.gz QDIMUFLMPDLLSM-UHFFFAOYSA-N 0 0 200.154 -0.251 50 5 BBBARN NC(=O)c1c([N+](=O)[O-])cnn1CCF ZINC000223252089 181287269 /nfs/dbraw/zinc/28/72/69/181287269.db2.gz ZIJOORNSZCKSRU-UHFFFAOYSA-N 0 0 202.145 -0.140 50 5 BBBARN Nc1cccc([N+](=O)[O-])c1S(N)(=O)=O ZINC000238626290 134695718 /nfs/dbraw/zinc/69/57/18/134695718.db2.gz NEQFWNDHTRMCKT-UHFFFAOYSA-N 0 0 217.206 -0.176 50 5 BBBARN C[C@H]1CN2CN3CN1C[C@]([N+](=O)[O-])(C3)C2 ZINC000252636954 358218620 /nfs/dbraw/zinc/21/86/20/358218620.db2.gz XOGJVWJJPCMYCI-DTWKUNHWSA-N 0 0 212.253 -0.748 50 5 BBBARN C[C@@H]1CN2CN3CN1C[C@]([N+](=O)[O-])(C3)C2 ZINC000252636955 398289923 /nfs/dbraw/zinc/28/99/23/398289923.db2.gz XOGJVWJJPCMYCI-RKDXNWHRSA-N 0 0 212.253 -0.748 50 5 BBBARN COn1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1 ZINC000261491914 384330997 /nfs/dbraw/zinc/33/09/97/384330997.db2.gz GIAUWRHTWMWIFM-UHFFFAOYSA-N 0 0 215.121 -0.277 50 5 BBBARN CN(C)S(=O)(=O)n1nccc1[N+](=O)[O-] ZINC000261493773 384331186 /nfs/dbraw/zinc/33/11/86/384331186.db2.gz IYGGQQUXERCQIC-UHFFFAOYSA-N 0 0 220.210 -0.554 50 5 BBBARN COc1cc([N+](=O)[O-])cc2c1nc(=N)[nH][n+]2[O-] ZINC000334157431 352277842 /nfs/dbraw/zinc/27/78/42/352277842.db2.gz PUNOOWXNHJNGJC-UHFFFAOYSA-N 0 0 238.183 -0.193 50 5 BBBARN N=c1nc2c([N+](=O)[O-])cccc2[n+]([O-])[nH]1 ZINC000334157673 526841708 /nfs/dbraw/zinc/84/17/08/526841708.db2.gz FXMDGROZKALHLE-UHFFFAOYSA-N 0 0 208.157 -0.202 50 5 BBBARN N=c1nc2ccc([N+](=O)[O-])cc2[n+]([O-])[nH]1 ZINC000334157674 526840912 /nfs/dbraw/zinc/84/09/12/526840912.db2.gz INMFVDKQPWYWSI-UHFFFAOYSA-N 0 0 208.157 -0.202 50 5 BBBARN O=C(Cn1cc([N+](=O)[O-])cn1)N1CCCCN1 ZINC000408516699 134808704 /nfs/dbraw/zinc/80/87/04/134808704.db2.gz PYANTUAMSSYRSW-UHFFFAOYSA-N 0 0 239.235 -0.082 50 5 BBBARN O=C(Cn1cc([N+](=O)[O-])cn1)N1CCOC1 ZINC000408522846 384286605 /nfs/dbraw/zinc/28/66/05/384286605.db2.gz MOJWVCLWQOMHOL-UHFFFAOYSA-N 0 0 226.192 -0.392 50 5 BBBARN CN1CCN(c2nc([N+](=O)[O-])n[nH]2)CC1 ZINC000536953123 384803551 /nfs/dbraw/zinc/80/35/51/384803551.db2.gz JCRZNMCCVIYABL-UHFFFAOYSA-N 0 0 212.213 -0.535 50 5 BBBARN CCN1CCN(c2nc([N+](=O)[O-])n[nH]2)CC1 ZINC000536954667 384803584 /nfs/dbraw/zinc/80/35/84/384803584.db2.gz XKRHKNUQRCJQEP-UHFFFAOYSA-N 0 0 226.240 -0.145 50 5 BBBARN