smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CCc1ccccc1)C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000004833196 181158701 /nfs/dbraw/zinc/15/87/01/181158701.db2.gz WLGAWAJQUXVXOJ-KRWDZBQOSA-N 1 0 300.358 2.803 50 5 DFBARO CCOC(=O)[C@@H]1CCC[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988938 181186177 /nfs/dbraw/zinc/18/61/77/181186177.db2.gz BLLGMVCBKXJMCR-SBJJXXPASA-N 1 0 318.373 2.883 50 5 DFBARO C[NH+](C)CCCNC(=O)c1cc2c(ccc3ccccc32)oc1=O ZINC000005319050 181229097 /nfs/dbraw/zinc/22/90/97/181229097.db2.gz FKPIILIXOPKUTM-UHFFFAOYSA-N 1 0 324.380 2.628 50 5 DFBARO CCOC(=O)C1CC[NH+](Cc2cccc([N+](=O)[O-])c2C)CC1 ZINC000051159163 398817739 /nfs/dbraw/zinc/81/77/39/398817739.db2.gz UZCPZGMYLSOKEQ-UHFFFAOYSA-N 1 0 306.362 2.678 50 5 DFBARO CC1(C)C[C@@H]([NH2+]C[C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)O1 ZINC000187029740 200050221 /nfs/dbraw/zinc/05/02/21/200050221.db2.gz UWGWPILSHXXYRP-UONOGXRCSA-N 1 0 308.378 2.564 50 5 DFBARO C[C@@H]1C[N@@H+](CCCCOc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000016247525 182038890 /nfs/dbraw/zinc/03/88/90/182038890.db2.gz CUQDRTOJGDTTBS-OKILXGFUSA-N 1 0 308.378 2.863 50 5 DFBARO C[NH+](C)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000019902104 182162273 /nfs/dbraw/zinc/16/22/73/182162273.db2.gz FNWGSKICNPZGJG-CYBMUJFWSA-N 1 0 319.386 2.689 50 5 DFBARO COc1ccccc1[C@H](CNc1ncccc1[N+](=O)[O-])[NH+](C)C ZINC000022500674 182323781 /nfs/dbraw/zinc/32/37/81/182323781.db2.gz BFJYGXMSARAKIB-AWEZNQCLSA-N 1 0 316.361 2.713 50 5 DFBARO CC(C)[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCC1 ZINC000024864766 182393925 /nfs/dbraw/zinc/39/39/25/182393925.db2.gz CWPLBQIONYLGFQ-OAHLLOKOSA-N 1 0 320.393 2.837 50 5 DFBARO C[C@H]1C[C@H](C)C[NH+](CCCCNC(=O)c2ccc([N+](=O)[O-])o2)C1 ZINC000040535199 183094816 /nfs/dbraw/zinc/09/48/16/183094816.db2.gz ZJDJJFFYLWJFMX-STQMWFEESA-N 1 0 323.393 2.676 50 5 DFBARO O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCC[NH+]=C2c1ccccc1 ZINC000004018202 285098561 /nfs/dbraw/zinc/09/85/61/285098561.db2.gz YDCUUSHKWPAOTM-UHFFFAOYSA-N 1 0 312.285 2.766 50 5 DFBARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000000240952 425548047 /nfs/dbraw/zinc/54/80/47/425548047.db2.gz NNQPFSVBYKDJPY-HNNXBMFYSA-N 1 0 319.405 2.675 50 5 DFBARO COc1cc(NC(=O)CN2CCC(C)CC2)c(C)cc1[N+](=O)[O-] ZINC000008684994 425672819 /nfs/dbraw/zinc/67/28/19/425672819.db2.gz YJWBZLURWOJQER-UHFFFAOYSA-N 1 0 321.377 2.582 50 5 DFBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1Sc1ccccn1 ZINC000004187999 425617476 /nfs/dbraw/zinc/61/74/76/425617476.db2.gz GSLQKMWETAUABR-UHFFFAOYSA-N 1 0 316.386 2.551 50 5 DFBARO C[N@H+](CCNC(=O)c1cc(F)ccc1[N+](=O)[O-])C1CCCCC1 ZINC000069709052 425954240 /nfs/dbraw/zinc/95/42/40/425954240.db2.gz NXIDQPYPPWFVMX-UHFFFAOYSA-N 1 0 323.368 2.728 50 5 DFBARO CC(=O)c1ccc(N[C@H]2CC[N@@H+]3CCCC[C@@H]23)c([N+](=O)[O-])c1 ZINC000229727241 426639709 /nfs/dbraw/zinc/63/97/09/426639709.db2.gz IYLJZXLNWPPNOL-GJZGRUSLSA-N 1 0 303.362 2.836 50 5 DFBARO C[C@@H](c1ccccc1[N+](=O)[O-])[NH+]1CCC(C(=O)NC2CC2)CC1 ZINC000075644338 398815581 /nfs/dbraw/zinc/81/55/81/398815581.db2.gz UCVNCLIGSVKBMS-LBPRGKRZSA-N 1 0 317.389 2.646 50 5 DFBARO CC(C)[C@@H](CNc1c([N+](=O)[O-])ncn1C)[NH+]1CCCCCC1 ZINC000024203805 182376434 /nfs/dbraw/zinc/37/64/34/182376434.db2.gz HXZRAOMIMLBFKW-CYBMUJFWSA-N 1 0 309.414 2.641 50 5 DFBARO O=C1Nc2ccccc2[C@]12CC[NH2+][C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000061719464 184185199 /nfs/dbraw/zinc/18/51/99/184185199.db2.gz UCBLNISWHNMWHE-RDJZCZTQSA-N 1 0 309.325 2.519 50 5 DFBARO O=[N+]([O-])c1cc(F)ccc1NC[C@@H]([C@H]1CCOC1)[NH+]1CCCC1 ZINC000044976808 425859428 /nfs/dbraw/zinc/85/94/28/425859428.db2.gz APHADQOHQAZUCW-LRDDRELGSA-N 1 0 323.368 2.647 50 5 DFBARO C[C@@H](CNc1ccc([N+](=O)[O-])cn1)[N@@H+]1CCc2ccccc2C1 ZINC000026729879 425812771 /nfs/dbraw/zinc/81/27/71/425812771.db2.gz DHGDBKJWMWUBTC-ZDUSSCGKSA-N 1 0 312.373 2.849 50 5 DFBARO C[NH+](C)C1(CNC(=O)/C=C\c2cccc([N+](=O)[O-])c2)CCCC1 ZINC000047388251 425869475 /nfs/dbraw/zinc/86/94/75/425869475.db2.gz WBUAZOPIIPINAI-HJWRWDBZSA-N 1 0 317.389 2.599 50 5 DFBARO COc1ccc([C@H](CO)[N@H+](C)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000071904379 426002351 /nfs/dbraw/zinc/00/23/51/426002351.db2.gz WGXMFQLSRPFRSQ-KRWDZBQOSA-N 1 0 316.357 2.769 50 5 DFBARO CC(C)(C)[N@@H+]1CCCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000069529342 425945389 /nfs/dbraw/zinc/94/53/89/425945389.db2.gz ACUUQULTPYROPU-UHFFFAOYSA-N 1 0 323.368 2.680 50 5 DFBARO Cc1cc(N2CCC[C@](C)(O)C2)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000097083966 426446903 /nfs/dbraw/zinc/44/69/03/426446903.db2.gz QOCQTZQUCCRMDT-INIZCTEOSA-N 1 0 301.346 2.803 50 5 DFBARO CC(=O)N[C@H]1CCC[N@@H+]([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000097048440 426443889 /nfs/dbraw/zinc/44/38/89/426443889.db2.gz YIYHXOAYERGIJG-JSGCOSHPSA-N 1 0 305.378 2.565 50 5 DFBARO CC(=O)N[C@@H]1CCC[N@@H+]([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000221745385 277046794 /nfs/dbraw/zinc/04/67/94/277046794.db2.gz YIYHXOAYERGIJG-GXTWGEPZSA-N 1 0 305.378 2.565 50 5 DFBARO C[N@+]12CCCC[C@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000248089484 278573211 /nfs/dbraw/zinc/57/32/11/278573211.db2.gz UMWVQFMDELFMHV-XXHMAFKTSA-N 1 0 313.421 2.692 50 5 biogenic,in-vitro DFBARO C[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)[NH2+]1 ZINC000004059155 278801825 /nfs/dbraw/zinc/80/18/25/278801825.db2.gz NQZMBQDRJAFXPI-DTORHVGOSA-N 1 0 303.284 2.800 50 5 DFBARO CN(CC[NH+](C)C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004986651 181184907 /nfs/dbraw/zinc/18/49/07/181184907.db2.gz AUWDWXTWSXZHEV-UHFFFAOYSA-N 1 0 303.362 2.848 50 5 DFBARO O=[N+]([O-])c1ccc(NCCC[N@@H+]2CCc3ccccc3C2)nc1 ZINC000040083101 183032167 /nfs/dbraw/zinc/03/21/67/183032167.db2.gz BKTCMLIVQAWNBQ-UHFFFAOYSA-N 1 0 312.373 2.850 50 5 DFBARO CCCC[N@H+](C)CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000002765045 425602466 /nfs/dbraw/zinc/60/24/66/425602466.db2.gz KOMRUAOJNAEVHX-UHFFFAOYSA-N 1 0 309.366 2.664 50 5 DFBARO C[NH+](C)C1(CNC(=O)/C=C\c2ccccc2[N+](=O)[O-])CCCC1 ZINC000047388257 425869497 /nfs/dbraw/zinc/86/94/97/425869497.db2.gz JIXYLTKPLYHYKD-KTKRTIGZSA-N 1 0 317.389 2.599 50 5 DFBARO O=C1CCCN1C[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000069894336 425961541 /nfs/dbraw/zinc/96/15/41/425961541.db2.gz GRYWHHXYZXMTSS-MRXNPFEDSA-N 1 0 317.389 2.572 50 5 DFBARO C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)c1nnc2ccccn21 ZINC000097111383 426451180 /nfs/dbraw/zinc/45/11/80/426451180.db2.gz AVGHJEZOUSZEPG-LBPRGKRZSA-N 1 0 311.345 2.531 50 5 DFBARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000229726513 426638346 /nfs/dbraw/zinc/63/83/46/426638346.db2.gz PCFVLLHMHNKALH-OLZOCXBDSA-N 1 0 323.780 2.605 50 5 DFBARO O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CC[NH2+]CC1 ZINC000004571284 275033743 /nfs/dbraw/zinc/03/37/43/275033743.db2.gz NMUJONASFBFSLI-UHFFFAOYSA-N 1 0 322.384 2.524 50 5 DFBARO O=[N+]([O-])c1ccc(N[C@@H]2CC[N@@H+]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000036389624 275037149 /nfs/dbraw/zinc/03/71/49/275037149.db2.gz OJHNUMDCGWTBNO-CHWSQXEVSA-N 1 0 306.322 2.542 50 5 DFBARO CSC[C@H]1CCC[N@H+](C[C@@H](O)c2cccc([N+](=O)[O-])c2)C1 ZINC000292568336 533806714 /nfs/dbraw/zinc/80/67/14/533806714.db2.gz ZTMIYZHKYVHXCQ-SWLSCSKDSA-N 1 0 310.419 2.703 50 5 DFBARO Cc1ccc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)cc1[N+](=O)[O-] ZINC000188409530 200241528 /nfs/dbraw/zinc/24/15/28/200241528.db2.gz HHUDGMBAHPMDJM-HNNXBMFYSA-N 1 0 300.362 2.764 50 5 DFBARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000006007650 181305438 /nfs/dbraw/zinc/30/54/38/181305438.db2.gz PKJOQFCLAGSZLV-HZSPNIEDSA-N 1 0 308.378 2.597 50 5 DFBARO C[N+]1(C)CCN(C[C@@](O)(c2ccccc2)C2CCCCC2)CC1 ZINC000000000363 291447261 /nfs/dbraw/zinc/44/72/61/291447261.db2.gz ZRYHPQCHHOKSMD-HXUWFJFHSA-N 1 0 317.497 2.847 50 5 world DFBARO Cc1cc(OCCC[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1[N+](=O)[O-] ZINC000020166861 182193941 /nfs/dbraw/zinc/19/39/41/182193941.db2.gz BZSBSMFOOFLYCY-ZIAGYGMSSA-N 1 0 308.378 2.781 50 5 DFBARO CC1CC[NH+](CCCNc2nc3sccn3c2[N+](=O)[O-])CC1 ZINC000021674649 182283579 /nfs/dbraw/zinc/28/35/79/182283579.db2.gz TUVMPSKQEHMIKS-UHFFFAOYSA-N 1 0 323.422 2.838 50 5 DFBARO CCC(CC)(CNC(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)C ZINC000031094566 182606661 /nfs/dbraw/zinc/60/66/61/182606661.db2.gz REHNAGYKQCEHMT-UHFFFAOYSA-N 1 0 308.382 2.837 50 5 DFBARO CC(C)C[NH+](CC(C)C)C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000002205601 425590921 /nfs/dbraw/zinc/59/09/21/425590921.db2.gz VVUMJBSALUOGNP-MRXNPFEDSA-N 1 0 324.421 2.949 50 5 DFBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCc1ccccc1 ZINC000004344180 425619540 /nfs/dbraw/zinc/61/95/40/425619540.db2.gz CBTLBNSQWKCFPH-UHFFFAOYSA-N 1 0 312.373 2.617 50 5 DFBARO O=[N+]([O-])c1cccnc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000015171877 425780013 /nfs/dbraw/zinc/78/00/13/425780013.db2.gz WPGILECCDXZIPW-ZDUSSCGKSA-N 1 0 302.334 2.832 50 5 DFBARO O=[N+]([O-])c1ccc(C[NH2+]C[C@@H]2COc3ccccc3O2)cc1 ZINC000036062138 425844758 /nfs/dbraw/zinc/84/47/58/425844758.db2.gz ZVFMCHZKQINZFX-CQSZACIVSA-N 1 0 300.314 2.524 50 5 DFBARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@H]12)c1ccc([N+](=O)[O-])cc1Cl ZINC000047264448 425868607 /nfs/dbraw/zinc/86/86/07/425868607.db2.gz QATQJSVIQADQPS-ZIAGYGMSSA-N 1 0 323.780 2.605 50 5 DFBARO O=C(N[C@H]1CC[N@@H+]2CCCC[C@@H]12)c1ccc([N+](=O)[O-])cc1Cl ZINC000229726538 426639639 /nfs/dbraw/zinc/63/96/39/426639639.db2.gz QATQJSVIQADQPS-KBPBESRZSA-N 1 0 323.780 2.605 50 5 DFBARO O=[N+]([O-])c1ccc(C[N@+]23CCCC[C@@H]2[C@H](CO)CCC3)cc1 ZINC000253389774 427201473 /nfs/dbraw/zinc/20/14/73/427201473.db2.gz CGXROTBVPVPDTR-KVSKMBFKSA-N 1 0 305.398 2.866 50 5 DFBARO COc1cccc(OC)c1C[NH2+]CCc1ccc([N+](=O)[O-])cc1 ZINC000097021072 185398289 /nfs/dbraw/zinc/39/82/89/185398289.db2.gz MPWIURVMBIOCMQ-UHFFFAOYSA-N 1 0 316.357 2.944 50 5 DFBARO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[N@@H+]1CCC[C@H](CCC(N)=O)C1 ZINC000097233696 398665656 /nfs/dbraw/zinc/66/56/56/398665656.db2.gz QSEVNJDWCBMFIJ-ZIAGYGMSSA-N 1 0 319.405 2.942 50 5 DFBARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000003896363 181053604 /nfs/dbraw/zinc/05/36/04/181053604.db2.gz WARJEQFOTAACKB-GUTXKFCHSA-N 1 0 308.378 2.597 50 5 DFBARO O=[N+]([O-])c1cc2c(cc1C[NH2+]CCc1ccccc1)OCO2 ZINC000019720810 182138771 /nfs/dbraw/zinc/13/87/71/182138771.db2.gz YKARHSLPTXGTHZ-UHFFFAOYSA-N 1 0 300.314 2.656 50 5 DFBARO C[NH+](C)[C@@H](CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000023105473 182347699 /nfs/dbraw/zinc/34/76/99/182347699.db2.gz ATNNHIKQLPLQQG-ZDUSSCGKSA-N 1 0 319.386 2.689 50 5 DFBARO O=[N+]([O-])c1cc(Br)ccc1OC[C@@H]1CCC[NH2+]C1 ZINC000042775692 183307733 /nfs/dbraw/zinc/30/77/33/183307733.db2.gz UIGOMKCDUOMMMJ-SECBINFHSA-N 1 0 315.167 2.736 50 5 DFBARO C[C@@H](C1CC1)[N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000058356240 184108348 /nfs/dbraw/zinc/10/83/48/184108348.db2.gz MYGRWWXBLNUVAW-JTQLQIEISA-N 1 0 302.334 2.875 50 5 DFBARO COc1c2c(cc3c1[C@@H](C[C@@H](O)C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000486951 425564710 /nfs/dbraw/zinc/56/47/10/425564710.db2.gz YEKBHHKHHZVRNL-ZIAGYGMSSA-N 1 0 322.425 2.505 50 5 DFBARO CC1(C)CC(NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)(C)[NH2+]1 ZINC000000260832 425549541 /nfs/dbraw/zinc/54/95/41/425549541.db2.gz SJFLDUSEOUVPSS-UHFFFAOYSA-N 1 0 305.378 2.634 50 5 DFBARO CC(C)[C@H](CNC(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000012738796 425736404 /nfs/dbraw/zinc/73/64/04/425736404.db2.gz VIGZYYGQLPLORU-HNNXBMFYSA-N 1 0 320.393 2.837 50 5 DFBARO CC1(C)CC(Nc2nc3ccccn3c2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000012629973 425733657 /nfs/dbraw/zinc/73/36/57/425733657.db2.gz RKCCORBTLRBMJB-UHFFFAOYSA-N 1 0 317.393 2.964 50 5 DFBARO C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])cn1)c1cccc(F)c1 ZINC000025371205 425804109 /nfs/dbraw/zinc/80/41/09/425804109.db2.gz NSEJIQXXVPEWBY-AWEZNQCLSA-N 1 0 304.325 2.844 50 5 DFBARO O=C(Nc1cccc([N+](=O)[O-])c1)N1CC[NH+](C2CCCC2)CC1 ZINC000013322853 425751859 /nfs/dbraw/zinc/75/18/59/425751859.db2.gz FJWWDYWGKWKUPP-UHFFFAOYSA-N 1 0 318.377 2.687 50 5 DFBARO CS[C@@H]1CCC[C@H]1[N@H+](C)CC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000107146029 425984148 /nfs/dbraw/zinc/98/41/48/425984148.db2.gz OWZLWCLNRNUOOF-ZIAGYGMSSA-N 1 0 323.418 2.749 50 5 DFBARO Cc1cc(N(C)C[C@H]2CCOC2)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000096008498 426387200 /nfs/dbraw/zinc/38/72/00/426387200.db2.gz HFHYDEIJZUHVKS-GFCCVEGCSA-N 1 0 301.346 2.924 50 5 DFBARO CC[NH2+]Cc1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000123441742 426434799 /nfs/dbraw/zinc/43/47/99/426434799.db2.gz SFDVRQFKWRRGBS-UHFFFAOYSA-N 1 0 313.357 2.886 50 5 DFBARO CC[N@@H+]1CC[C@@H](N(C)C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000240244207 426714272 /nfs/dbraw/zinc/71/42/72/426714272.db2.gz DKWVYOHXMYMCEH-TZMCWYRMSA-N 1 0 320.393 2.931 50 5 DFBARO C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 ZINC000036093461 278357705 /nfs/dbraw/zinc/35/77/05/278357705.db2.gz AVLGWDQMJOYJQR-SJKOYZFVSA-N 1 0 314.341 2.913 50 5 DFBARO COc1c2c(cc3c1[C@H](C[C@H](O)C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000486950 180805708 /nfs/dbraw/zinc/80/57/08/180805708.db2.gz YEKBHHKHHZVRNL-KBPBESRZSA-N 1 0 322.425 2.505 50 5 DFBARO C[C@H]([NH2+]Cc1cccs1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003281918 181000085 /nfs/dbraw/zinc/00/00/85/181000085.db2.gz IKSBHGPJWMTZFP-JTQLQIEISA-N 1 0 305.359 2.773 50 5 DFBARO C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC[N+](C)(C)C ZINC000004190271 181083285 /nfs/dbraw/zinc/08/32/85/181083285.db2.gz OXFVCJADQQBIHC-ZDUSSCGKSA-O 1 0 304.414 2.531 50 5 DFBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1OC[C@@H]1CCC[NH2+]C1 ZINC000042783040 183309140 /nfs/dbraw/zinc/30/91/40/183309140.db2.gz ZHYYTWNEQOPKLX-SECBINFHSA-N 1 0 304.268 2.992 50 5 DFBARO CC(C)[N@@H+]1CCC[C@@H](CNC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000058196332 184086720 /nfs/dbraw/zinc/08/67/20/184086720.db2.gz MJIMMTAVVWYQBC-ZDUSSCGKSA-N 1 0 320.393 2.837 50 5 DFBARO CC(C)[N@H+](C)CCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000058130001 184078910 /nfs/dbraw/zinc/07/89/10/184078910.db2.gz PPGUEWVGZTTWBR-UHFFFAOYSA-N 1 0 308.382 2.837 50 5 DFBARO COc1c2c(cc3c1[C@@H](CC(=O)C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000487511 425564430 /nfs/dbraw/zinc/56/44/30/425564430.db2.gz SWUSFKUKGIDNBT-CYBMUJFWSA-N 1 0 320.409 2.713 50 5 DFBARO CC[C@@H]1CCC[N@H+](CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)C1 ZINC000030144050 425830389 /nfs/dbraw/zinc/83/03/89/425830389.db2.gz AHGWJGRNVVUBRH-CYBMUJFWSA-N 1 0 317.389 2.606 50 5 DFBARO CS[C@H]1CCC[C@H]1[N@H+](C)CC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000072896622 426021330 /nfs/dbraw/zinc/02/13/30/426021330.db2.gz OWZLWCLNRNUOOF-KGLIPLIRSA-N 1 0 323.418 2.749 50 5 DFBARO CC[C@@H](NC(=O)C=C1CC[NH+](C)CC1)c1cccc([N+](=O)[O-])c1 ZINC000096012445 426387960 /nfs/dbraw/zinc/38/79/60/426387960.db2.gz QEODTMWSSGUJFP-MRXNPFEDSA-N 1 0 317.389 2.814 50 5 DFBARO CCC[N@@H+]1CC[C@H](CNc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1 ZINC000225818161 426614474 /nfs/dbraw/zinc/61/44/74/426614474.db2.gz RZHGVBKPXDJNDB-CYBMUJFWSA-N 1 0 305.378 2.941 50 5 DFBARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)c1ccc([N+](=O)[O-])cc1Cl ZINC000229726530 426639580 /nfs/dbraw/zinc/63/95/80/426639580.db2.gz QATQJSVIQADQPS-KGLIPLIRSA-N 1 0 323.780 2.605 50 5 DFBARO C[N@@+]12CCCC[C@@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000252441416 427173160 /nfs/dbraw/zinc/17/31/60/427173160.db2.gz UMWVQFMDELFMHV-OXTHUFEASA-N 1 0 313.421 2.692 50 5 DFBARO C[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@@H](C)[NH2+]1 ZINC000004059157 274362964 /nfs/dbraw/zinc/36/29/64/274362964.db2.gz NQZMBQDRJAFXPI-RKDXNWHRSA-N 1 0 303.284 2.800 50 5 DFBARO COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)[NH2+]CC2 ZINC000019228460 277854891 /nfs/dbraw/zinc/85/48/91/277854891.db2.gz GITFNMZGMQLGOX-QGZVFWFLSA-N 1 0 314.341 2.847 50 5 DFBARO O=[N+]([O-])c1ccc2c(c1)CO[C@@H](C[NH2+]C1CCCCC1)OC2 ZINC000020447118 280370561 /nfs/dbraw/zinc/37/05/61/280370561.db2.gz LMJOHNLHHUVUNC-INIZCTEOSA-N 1 0 306.362 2.890 50 5 DFBARO C[NH+](C)CCN(Cc1cccnc1)c1ccccc1[N+](=O)[O-] ZINC000095429739 185362636 /nfs/dbraw/zinc/36/26/36/185362636.db2.gz BVPWFNBWEIDFOK-UHFFFAOYSA-N 1 0 300.362 2.558 50 5 DFBARO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000004990295 181186079 /nfs/dbraw/zinc/18/60/79/181186079.db2.gz ZAFBIUJSHGBDGC-UHFFFAOYSA-N 1 0 311.385 2.913 50 5 DFBARO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+](C)C1CCCCC1 ZINC000006637036 181362887 /nfs/dbraw/zinc/36/28/87/181362887.db2.gz OSZPXSKFMKWYLS-UHFFFAOYSA-N 1 0 321.377 2.806 50 5 DFBARO CCC[NH+]1CCC(NC(=S)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000017056175 182073300 /nfs/dbraw/zinc/07/33/00/182073300.db2.gz FLDAKXDZYKREAO-UHFFFAOYSA-N 1 0 322.434 2.756 50 5 DFBARO CS[C@@H]1CC[C@H]([N@H+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])C1 ZINC000110646166 194345851 /nfs/dbraw/zinc/34/58/51/194345851.db2.gz NVQPWSXWWAWYOC-NWDGAFQWSA-N 1 0 323.418 2.749 50 5 DFBARO NC(=O)c1ccc(C[N@H+](C2CC2)C2CCCC2)c([N+](=O)[O-])c1 ZINC000064809044 425902122 /nfs/dbraw/zinc/90/21/22/425902122.db2.gz ZQXGZOLLKYHMOV-UHFFFAOYSA-N 1 0 303.362 2.601 50 5 DFBARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003093079 425608780 /nfs/dbraw/zinc/60/87/80/425608780.db2.gz HPRQGRIUUURMDP-ZDUSSCGKSA-N 1 0 307.394 2.835 50 5 DFBARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000019536607 425790627 /nfs/dbraw/zinc/79/06/27/425790627.db2.gz MHFUDBXSURVACJ-UHFFFAOYSA-N 1 0 303.387 2.979 50 5 DFBARO CCCCn1cc[n+](CCc2nc3cccc([N+](=O)[O-])c3[nH]2)c1 ZINC000013003154 425746557 /nfs/dbraw/zinc/74/65/57/425746557.db2.gz PMVRBZPDEGJYPA-UHFFFAOYSA-N 1 0 314.369 2.603 50 5 DFBARO CC[C@H]1CCC[N@H+](CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)C1 ZINC000030144052 425830127 /nfs/dbraw/zinc/83/01/27/425830127.db2.gz AHGWJGRNVVUBRH-ZDUSSCGKSA-N 1 0 317.389 2.606 50 5 DFBARO C[N@@H+]1CCCC12CCN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000095460527 426373272 /nfs/dbraw/zinc/37/32/72/426373272.db2.gz GYHYSAIBKPAMLF-UHFFFAOYSA-N 1 0 320.349 2.568 50 5 DFBARO Cc1cc(NCCc2nccn2C)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000096008430 426387422 /nfs/dbraw/zinc/38/74/22/426387422.db2.gz UFWZDGOYJWPQST-UHFFFAOYSA-N 1 0 311.345 2.840 50 5 DFBARO C[C@@H]1CC[C@@H](C)[NH+]1[C@H]1CCCN(c2ncccc2[N+](=O)[O-])C1 ZINC000248120289 426980777 /nfs/dbraw/zinc/98/07/77/426980777.db2.gz UZHQMAOTUMUBRB-MCIONIFRSA-N 1 0 304.394 2.831 50 5 DFBARO C[NH+](C)C[C@@H](CNc1ncc([N+](=O)[O-])s1)c1ccccc1 ZINC000252508940 427185050 /nfs/dbraw/zinc/18/50/50/427185050.db2.gz XYITYNZSWHEERK-GFCCVEGCSA-N 1 0 306.391 2.809 50 5 DFBARO CSC[C@@H]1CCC[N@H+](C[C@H](O)c2cccc([N+](=O)[O-])c2)C1 ZINC000292568327 533732678 /nfs/dbraw/zinc/73/26/78/533732678.db2.gz ZTMIYZHKYVHXCQ-DOMZBBRYSA-N 1 0 310.419 2.703 50 5 DFBARO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@@H+]1CCC[C@H](CCC(N)=O)C1 ZINC000097233698 398665842 /nfs/dbraw/zinc/66/58/42/398665842.db2.gz QSEVNJDWCBMFIJ-UONOGXRCSA-N 1 0 319.405 2.942 50 5 DFBARO CCC[NH+]1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000005060431 181198675 /nfs/dbraw/zinc/19/86/75/181198675.db2.gz SLEZNJBEJMDVKQ-UHFFFAOYSA-N 1 0 306.366 2.591 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+](C)C1CCCCC1 ZINC000006639388 181363716 /nfs/dbraw/zinc/36/37/16/181363716.db2.gz QFVNGDREAVRWBF-UHFFFAOYSA-N 1 0 321.377 2.806 50 5 DFBARO COc1ccc([C@H](CNc2ccc([N+](=O)[O-])cn2)[NH+](C)C)cc1 ZINC000012765521 181795115 /nfs/dbraw/zinc/79/51/15/181795115.db2.gz PTBHUGFYDHSZQC-HNNXBMFYSA-N 1 0 316.361 2.713 50 5 DFBARO O=[N+]([O-])c1ccc(NCCCC[NH+]2CCCC2)c([N+](=O)[O-])c1 ZINC000032934500 182683639 /nfs/dbraw/zinc/68/36/39/182683639.db2.gz FFWWTURDXMFCPF-UHFFFAOYSA-N 1 0 308.338 2.791 50 5 DFBARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000055543276 425893914 /nfs/dbraw/zinc/89/39/14/425893914.db2.gz MAEYICWRXFDJBR-HNNXBMFYSA-N 1 0 319.405 2.675 50 5 DFBARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000055543457 425894091 /nfs/dbraw/zinc/89/40/91/425894091.db2.gz JZPGKOUDIBJEAH-HNNXBMFYSA-N 1 0 319.405 2.675 50 5 DFBARO CCCCOc1ccc(CSC2=[NH+]CCN2)cc1[N+](=O)[O-] ZINC000001903915 425588633 /nfs/dbraw/zinc/58/86/33/425588633.db2.gz JZEBGWMCJWOXJX-UHFFFAOYSA-N 1 0 309.391 2.966 50 5 DFBARO Cc1ccc([N+](=O)[O-])c(OCCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000016488565 425785557 /nfs/dbraw/zinc/78/55/57/425785557.db2.gz CUTMLJMVVWGTLF-OKILXGFUSA-N 1 0 308.378 2.781 50 5 DFBARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000013673835 425758708 /nfs/dbraw/zinc/75/87/08/425758708.db2.gz FUGLVOLTNUAYMU-OKILXGFUSA-N 1 0 319.405 2.693 50 5 DFBARO COc1ccc([C@@H](CO)[N@H+](C)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000071904380 426002647 /nfs/dbraw/zinc/00/26/47/426002647.db2.gz WGXMFQLSRPFRSQ-QGZVFWFLSA-N 1 0 316.357 2.769 50 5 DFBARO COc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000078303387 426164782 /nfs/dbraw/zinc/16/47/82/426164782.db2.gz DAZGMCGHBZIPNQ-NWANDNLSSA-N 1 0 317.389 2.524 50 5 DFBARO Cc1ccc([C@H](C)[NH2+]CC(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000095985983 426383448 /nfs/dbraw/zinc/38/34/48/426383448.db2.gz NJQKPPYZGDUPRL-JSGCOSHPSA-N 1 0 319.405 2.812 50 5 DFBARO Cc1cc(N(C)C[C@@H]2CCOC2)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000096008497 426387212 /nfs/dbraw/zinc/38/72/12/426387212.db2.gz HFHYDEIJZUHVKS-LBPRGKRZSA-N 1 0 301.346 2.924 50 5 DFBARO C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)c1nnc2ccccn21 ZINC000097111385 426451085 /nfs/dbraw/zinc/45/10/85/426451085.db2.gz AVGHJEZOUSZEPG-GFCCVEGCSA-N 1 0 311.345 2.531 50 5 DFBARO Cc1nccn1C[C@@H]1CCC[N@@H+]1CCc1ccc([N+](=O)[O-])cc1 ZINC000178324972 426606025 /nfs/dbraw/zinc/60/60/25/426606025.db2.gz DQWQUXCPYRLNDP-KRWDZBQOSA-N 1 0 314.389 2.807 50 5 DFBARO Cc1c([C@@H](C)[NH2+]CCNC(=O)C(C)(C)C)cccc1[N+](=O)[O-] ZINC000095423445 185361253 /nfs/dbraw/zinc/36/12/53/185361253.db2.gz IJNOAYVDWBQHQT-GFCCVEGCSA-N 1 0 307.394 2.716 50 5 DFBARO Cc1c(C[NH2+][C@@H](C)[C@@H](C)Cc2ccccc2[N+](=O)[O-])cnn1C ZINC000225514681 201724455 /nfs/dbraw/zinc/72/44/55/201724455.db2.gz OPPUMFRGTYRZIZ-STQMWFEESA-N 1 0 316.405 2.994 50 5 DFBARO C[N@@H+]1CCCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000004986566 181184832 /nfs/dbraw/zinc/18/48/32/181184832.db2.gz OHHUQMRSGSMDBG-UHFFFAOYSA-N 1 0 315.373 2.992 50 5 DFBARO CCOC(=O)N(CC[N+](C)(C)C)c1ccc(C(F)(F)F)cn1 ZINC000091695658 193093463 /nfs/dbraw/zinc/09/34/63/193093463.db2.gz UVRVOFOLRMGTGS-UHFFFAOYSA-N 1 0 320.335 2.770 50 5 DFBARO O=C(N[C@H]1CC[N@@H+]2CCCC[C@@H]12)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000060740089 284200366 /nfs/dbraw/zinc/20/03/66/284200366.db2.gz PCFVLLHMHNKALH-STQMWFEESA-N 1 0 323.780 2.605 50 5 DFBARO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[N@@H+](C)[C@@H](C)C1CC1 ZINC000058163221 184083179 /nfs/dbraw/zinc/08/31/79/184083179.db2.gz QVCZTOQBTYWAGU-LBPRGKRZSA-N 1 0 305.378 2.962 50 5 DFBARO O=C1Nc2ccccc2[C@@]12CC[NH2+][C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000061719463 184185347 /nfs/dbraw/zinc/18/53/47/184185347.db2.gz UCBLNISWHNMWHE-DOTOQJQBSA-N 1 0 309.325 2.519 50 5 DFBARO O=C1Nc2ccccc2[C@@]12CC[NH2+][C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000061719461 184185511 /nfs/dbraw/zinc/18/55/11/184185511.db2.gz UCBLNISWHNMWHE-NVXWUHKLSA-N 1 0 309.325 2.519 50 5 DFBARO CNc1ccc(C[N@@H+]2CCC[C@H](c3cn[nH]c3)C2)cc1[N+](=O)[O-] ZINC000092809758 542550459 /nfs/dbraw/zinc/55/04/59/542550459.db2.gz MSACGRBGMPGRLE-ZDUSSCGKSA-N 1 0 315.377 2.739 50 5 DFBARO Cc1noc(C2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000053639353 425888240 /nfs/dbraw/zinc/88/82/40/425888240.db2.gz UTKZKZKOHUZULN-UHFFFAOYSA-N 1 0 316.361 2.708 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCCCCC1 ZINC000000176382 425541823 /nfs/dbraw/zinc/54/18/23/425541823.db2.gz BLABIWLFEDFEEH-UHFFFAOYSA-N 1 0 321.377 2.808 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCC[C@H](C)C1 ZINC000000176392 425542245 /nfs/dbraw/zinc/54/22/45/425542245.db2.gz OXQWGCLQGDRXNH-LBPRGKRZSA-N 1 0 321.377 2.664 50 5 DFBARO Cc1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1[N+](=O)[O-] ZINC000000195398 425543373 /nfs/dbraw/zinc/54/33/73/425543373.db2.gz FFNMZRYDDZINLX-UHFFFAOYSA-N 1 0 319.405 2.942 50 5 DFBARO C[N+]1(C)CCN(C[C@](O)(c2ccccc2)C2CCCCC2)CC1 ZINC000000897263 425572157 /nfs/dbraw/zinc/57/21/57/425572157.db2.gz ZRYHPQCHHOKSMD-FQEVSTJZSA-N 1 0 317.497 2.847 50 5 world DFBARO C[NH+]1C[C@H]2CN(c3ccc4oc5ccccc5c(=O)c4c3)C[C@@H]2C1 ZINC000043132688 425854443 /nfs/dbraw/zinc/85/44/43/425854443.db2.gz WUJHMDPPANTBTQ-KBPBESRZSA-N 1 0 320.392 2.944 50 5 in-vitro DFBARO CCSCCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000072304838 426014304 /nfs/dbraw/zinc/01/43/04/426014304.db2.gz SQFCVGBVWIXCHH-UHFFFAOYSA-N 1 0 309.435 2.860 50 5 DFBARO CC(=O)N[C@@H]1CCC[N@@H+]([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000108463574 426016594 /nfs/dbraw/zinc/01/65/94/426016594.db2.gz YIYHXOAYERGIJG-TZMCWYRMSA-N 1 0 305.378 2.565 50 5 DFBARO Cc1ccc(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)cc1[N+](=O)[O-] ZINC000128415843 426115443 /nfs/dbraw/zinc/11/54/43/426115443.db2.gz QMPMETSOPJWCKG-CQSZACIVSA-N 1 0 300.362 2.626 50 5 DFBARO C[C@@H]1CC[C@H](C)[N@H+]1[C@H]1CCCN(c2ncccc2[N+](=O)[O-])C1 ZINC000248120293 426981454 /nfs/dbraw/zinc/98/14/54/426981454.db2.gz UZHQMAOTUMUBRB-MJBXVCDLSA-N 1 0 304.394 2.831 50 5 DFBARO C[N+]1(C[C@H](O)COC23CC4CC(CC(C4)C2)C3)CCCCC1 ZINC000016975542 280177592 /nfs/dbraw/zinc/17/75/92/280177592.db2.gz TXIYFHSCTIFQAI-NNGLDNROSA-N 1 0 308.486 2.963 50 5 DFBARO CC(=O)N1CC[C@@H](C[N@@H+](C)[C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000097233691 323209098 /nfs/dbraw/zinc/20/90/98/323209098.db2.gz YITRCDXXCWDSGP-HIFRSBDPSA-N 1 0 319.405 2.764 50 5 DFBARO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000004805342 181153817 /nfs/dbraw/zinc/15/38/17/181153817.db2.gz FHYJGDRCRGEHNF-UHFFFAOYSA-N 1 0 317.389 2.685 50 5 DFBARO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000041701518 183217861 /nfs/dbraw/zinc/21/78/61/183217861.db2.gz AZTQXYFVNZSXNM-CYBMUJFWSA-N 1 0 321.377 2.694 50 5 DFBARO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[N@@H+](C)[C@H](C)C1CC1 ZINC000058163222 184083390 /nfs/dbraw/zinc/08/33/90/184083390.db2.gz QVCZTOQBTYWAGU-GFCCVEGCSA-N 1 0 305.378 2.962 50 5 DFBARO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000000999748 425574410 /nfs/dbraw/zinc/57/44/10/425574410.db2.gz WEQXXJOEARXNQK-UHFFFAOYSA-N 1 0 317.389 2.685 50 5 DFBARO C[NH+](C)C1(CNc2nc3sccn3c2[N+](=O)[O-])CCCCC1 ZINC000008337162 425667561 /nfs/dbraw/zinc/66/75/61/425667561.db2.gz XBMWHZXHPRYCAZ-UHFFFAOYSA-N 1 0 323.422 2.980 50 5 DFBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000004117522 425617990 /nfs/dbraw/zinc/61/79/90/425617990.db2.gz GKGCLPKLLFABEQ-UHFFFAOYSA-N 1 0 316.361 2.552 50 5 DFBARO C[C@H](CNc1ncccc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000026729815 425812729 /nfs/dbraw/zinc/81/27/29/425812729.db2.gz IFDMTJDHKSTYAB-CYBMUJFWSA-N 1 0 312.373 2.849 50 5 DFBARO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1ccc(C(N)=O)cc1 ZINC000032851038 425840103 /nfs/dbraw/zinc/84/01/03/425840103.db2.gz AJEQCSSQAWWYGM-GFCCVEGCSA-N 1 0 313.357 2.887 50 5 DFBARO CC(C)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1 ZINC000032841244 425840115 /nfs/dbraw/zinc/84/01/15/425840115.db2.gz AVVQCANXIXRVCK-UHFFFAOYSA-N 1 0 320.393 2.981 50 5 DFBARO C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 ZINC000036093459 425844859 /nfs/dbraw/zinc/84/48/59/425844859.db2.gz AVLGWDQMJOYJQR-PXAZEXFGSA-N 1 0 314.341 2.913 50 5 DFBARO CC[C@H](NC(=O)C=C1CC[NH+](C)CC1)c1cccc([N+](=O)[O-])c1 ZINC000096012444 426388495 /nfs/dbraw/zinc/38/84/95/426388495.db2.gz QEODTMWSSGUJFP-INIZCTEOSA-N 1 0 317.389 2.814 50 5 DFBARO C[C@@H]([NH2+]CCn1ccc([N+](=O)[O-])n1)c1cc2ccccc2o1 ZINC000097111327 426450274 /nfs/dbraw/zinc/45/02/74/426450274.db2.gz HDELWMTWONWOOS-LLVKDONJSA-N 1 0 300.318 2.888 50 5 DFBARO CC[N@@H+]1CC[C@H](N(C)C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000240244206 426715447 /nfs/dbraw/zinc/71/54/47/426715447.db2.gz DKWVYOHXMYMCEH-OCCSQVGLSA-N 1 0 320.393 2.931 50 5 DFBARO CC[NH+](CC)CCCNc1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000003896373 181053594 /nfs/dbraw/zinc/05/35/94/181053594.db2.gz RGVFWMQLCSNOHF-UHFFFAOYSA-N 1 0 319.361 2.845 50 5 DFBARO CCC[NH+]1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000005062951 181198902 /nfs/dbraw/zinc/19/89/02/181198902.db2.gz UKUZPQWZOQLNOY-UHFFFAOYSA-N 1 0 322.434 2.756 50 5 DFBARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000005730005 181277681 /nfs/dbraw/zinc/27/76/81/181277681.db2.gz WARJEQFOTAACKB-VNHYZAJKSA-N 1 0 308.378 2.597 50 5 DFBARO O=[N+]([O-])c1ccccc1OCCCCCC[NH+]1CCOCC1 ZINC000019607298 182133001 /nfs/dbraw/zinc/13/30/01/182133001.db2.gz XDRMJUPHGIGASJ-UHFFFAOYSA-N 1 0 308.378 2.866 50 5 DFBARO CC(C)C[C@@H](C[NH+](C)C)NC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000032934679 182683520 /nfs/dbraw/zinc/68/35/20/182683520.db2.gz LZRCNEDYCXNUSQ-LBPRGKRZSA-N 1 0 308.382 2.693 50 5 DFBARO C[C@@H]1C[C@@H](C)C[NH+](CCCCNC(=O)c2ccc([N+](=O)[O-])o2)C1 ZINC000040535201 183094871 /nfs/dbraw/zinc/09/48/71/183094871.db2.gz ZJDJJFFYLWJFMX-CHWSQXEVSA-N 1 0 323.393 2.676 50 5 DFBARO C[NH+](C)C1(CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CCCC1 ZINC000047388253 183589796 /nfs/dbraw/zinc/58/97/96/183589796.db2.gz WBUAZOPIIPINAI-CMDGGOBGSA-N 1 0 317.389 2.599 50 5 DFBARO Cc1ncc([N+](=O)[O-])cc1C(=O)NCCCCCCC[NH+](C)C ZINC000065493867 184354129 /nfs/dbraw/zinc/35/41/29/184354129.db2.gz PHYFUDCCLKKSIW-UHFFFAOYSA-N 1 0 322.409 2.540 50 5 DFBARO Cc1nn([C@@H]2CC[N@H+](Cc3ccccc3)C2)c(C)c1[N+](=O)[O-] ZINC000408525336 257254959 /nfs/dbraw/zinc/25/49/59/257254959.db2.gz XBAWQEVVMDNBPX-OAHLLOKOSA-N 1 0 300.362 2.855 50 5 DFBARO O=C(C[NH2+]Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000055473713 425893884 /nfs/dbraw/zinc/89/38/84/425893884.db2.gz FCIHTRIUVSXJOW-UHFFFAOYSA-N 1 0 319.748 2.977 50 5 DFBARO O=[N+]([O-])c1ccc(N2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000004981121 425620429 /nfs/dbraw/zinc/62/04/29/425620429.db2.gz HIAJFTBTNVXHGH-UHFFFAOYSA-N 1 0 311.385 2.960 50 5 DFBARO COc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cn2)[NH+](C)C)cc1 ZINC000012765516 425737213 /nfs/dbraw/zinc/73/72/13/425737213.db2.gz PTBHUGFYDHSZQC-OAHLLOKOSA-N 1 0 316.361 2.713 50 5 DFBARO O=[N+]([O-])c1cccnc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000015171875 425779533 /nfs/dbraw/zinc/77/95/33/425779533.db2.gz WPGILECCDXZIPW-CYBMUJFWSA-N 1 0 302.334 2.832 50 5 DFBARO Cc1ccc(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)cc1[N+](=O)[O-] ZINC000128415606 426115505 /nfs/dbraw/zinc/11/55/05/426115505.db2.gz QMPMETSOPJWCKG-AWEZNQCLSA-N 1 0 300.362 2.626 50 5 DFBARO CC(=O)Nc1ccc(CC[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000078411703 426169607 /nfs/dbraw/zinc/16/96/07/426169607.db2.gz KYIWLZGVRIUSOO-UHFFFAOYSA-N 1 0 313.357 2.886 50 5 DFBARO COc1c2c(cc3c1[C@H](CC(=O)C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000487510 180805941 /nfs/dbraw/zinc/80/59/41/180805941.db2.gz SWUSFKUKGIDNBT-ZDUSSCGKSA-N 1 0 320.409 2.713 50 5 DFBARO Cc1ccc(C[N@@H+]2CCS[C@@H]3COCC[C@@H]32)cc1[N+](=O)[O-] ZINC000091855924 193117894 /nfs/dbraw/zinc/11/78/94/193117894.db2.gz VZKORYQDEILDLM-DZGCQCFKSA-N 1 0 308.403 2.610 50 5 DFBARO COc1ccc(CC[NH2+]Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000019841324 182155961 /nfs/dbraw/zinc/15/59/61/182155961.db2.gz QHVXUDZTWFULDI-UHFFFAOYSA-N 1 0 316.357 2.944 50 5 DFBARO C[NH+](C)[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000019902102 182162248 /nfs/dbraw/zinc/16/22/48/182162248.db2.gz FNWGSKICNPZGJG-ZDUSSCGKSA-N 1 0 319.386 2.689 50 5 DFBARO COc1ccc([C@H](CNc2ncccc2[N+](=O)[O-])[NH+](C)C)cc1 ZINC000021363912 182273226 /nfs/dbraw/zinc/27/32/26/182273226.db2.gz UYIOCALDCVGACH-HNNXBMFYSA-N 1 0 316.361 2.713 50 5 DFBARO CNc1ccc(C[N@@H+]2CCC[C@@H](c3cn[nH]c3)C2)cc1[N+](=O)[O-] ZINC000092809759 542550765 /nfs/dbraw/zinc/55/07/65/542550765.db2.gz MSACGRBGMPGRLE-CYBMUJFWSA-N 1 0 315.377 2.739 50 5 DFBARO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1 ZINC000055425600 425893656 /nfs/dbraw/zinc/89/36/56/425893656.db2.gz WTVGZZNFMMZVQM-SJKOYZFVSA-N 1 0 314.341 2.913 50 5 DFBARO COc1cccc([C@H](CNc2ncccc2[N+](=O)[O-])[NH+](C)C)c1 ZINC000007979758 425656107 /nfs/dbraw/zinc/65/61/07/425656107.db2.gz NCCZWWSQALYEPH-HNNXBMFYSA-N 1 0 316.361 2.713 50 5 DFBARO C[NH+](C)[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccsc1 ZINC000012348379 425723894 /nfs/dbraw/zinc/72/38/94/425723894.db2.gz LEVGDXPDDIJJQT-CQSZACIVSA-N 1 0 319.386 2.689 50 5 DFBARO O=C(Nc1ccccc1[N+](=O)[O-])N1CC[NH+](C2CCCC2)CC1 ZINC000045032552 425859632 /nfs/dbraw/zinc/85/96/32/425859632.db2.gz VBJQBGUNGGTJLH-UHFFFAOYSA-N 1 0 318.377 2.687 50 5 DFBARO O=[N+]([O-])c1ccc(CCN2CCC([NH+]3CCCC3)CC2)cc1 ZINC000069701754 425954357 /nfs/dbraw/zinc/95/43/57/425954357.db2.gz TYILPVWVYBVGRK-UHFFFAOYSA-N 1 0 303.406 2.698 50 5 DFBARO C[N@H+](CCN(CCOc1cccc([N+](=O)[O-])c1)C1CC1)C1CC1 ZINC000225571932 426608322 /nfs/dbraw/zinc/60/83/22/426608322.db2.gz ZFFXZSJRAHHWAG-UHFFFAOYSA-N 1 0 319.405 2.532 50 5 DFBARO COc1cccc(N2CC[C@@H](C3CC[NH+](C)CC3)C2)c1[N+](=O)[O-] ZINC000274699143 426820538 /nfs/dbraw/zinc/82/05/38/426820538.db2.gz PDJVHEUWCLOZEO-CQSZACIVSA-N 1 0 319.405 2.772 50 5 DFBARO C[N@+]12CCCC[C@H]1[C@@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000248088509 426981916 /nfs/dbraw/zinc/98/19/16/426981916.db2.gz UMWVQFMDELFMHV-DAESXHAQSA-N 1 0 313.421 2.692 50 5 biogenic,in-vitro DFBARO CC[NH+](CC)CCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-] ZINC000004343989 331485722 /nfs/dbraw/zinc/48/57/22/331485722.db2.gz MMMNHKQXMQPHPZ-UHFFFAOYSA-N 1 0 316.745 2.910 50 5 DFBARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000226722374 201785117 /nfs/dbraw/zinc/78/51/17/201785117.db2.gz PKJOQFCLAGSZLV-MGPQQGTHSA-N 1 0 308.378 2.597 50 5 DFBARO C[C@@H]([NH2+]Cc1cccs1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003281919 181000105 /nfs/dbraw/zinc/00/01/05/181000105.db2.gz IKSBHGPJWMTZFP-SNVBAGLBSA-N 1 0 305.359 2.773 50 5 DFBARO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCC(O)CC2)o1 ZINC000004986275 181185104 /nfs/dbraw/zinc/18/51/04/181185104.db2.gz QDGVPTYSNIMDLL-UHFFFAOYSA-N 1 0 302.330 2.812 50 5 DFBARO CC[C@@H]1CC[N@H+](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C ZINC000170599719 399008430 /nfs/dbraw/zinc/00/84/30/399008430.db2.gz SGGZGANKLFHUDH-CHWSQXEVSA-N 1 0 305.378 2.962 50 5 DFBARO COc1ccc(NC(=O)C[N@H+](C)C2CCCCC2)c([N+](=O)[O-])c1 ZINC000006637032 181363246 /nfs/dbraw/zinc/36/32/46/181363246.db2.gz BTKOMUIOSUYDMM-UHFFFAOYSA-N 1 0 321.377 2.806 50 5 DFBARO Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012523989 181769649 /nfs/dbraw/zinc/76/96/49/181769649.db2.gz RXLLEAMSHVRIHP-UHFFFAOYSA-N 1 0 310.333 2.565 50 5 DFBARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000013673837 181876907 /nfs/dbraw/zinc/87/69/07/181876907.db2.gz FUGLVOLTNUAYMU-KBPBESRZSA-N 1 0 319.405 2.693 50 5 DFBARO Cc1cc(OCCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1[N+](=O)[O-] ZINC000016247205 182038548 /nfs/dbraw/zinc/03/85/48/182038548.db2.gz BZSBSMFOOFLYCY-OKILXGFUSA-N 1 0 308.378 2.781 50 5 DFBARO COc1ccc(OC)c(C[NH2+]CCc2ccc([N+](=O)[O-])cc2)c1 ZINC000019721020 182138123 /nfs/dbraw/zinc/13/81/23/182138123.db2.gz QDBNHZZZUSIPNF-UHFFFAOYSA-N 1 0 316.357 2.944 50 5 DFBARO CC(C)[C@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCC1 ZINC000024864773 182393558 /nfs/dbraw/zinc/39/35/58/182393558.db2.gz CWPLBQIONYLGFQ-HNNXBMFYSA-N 1 0 320.393 2.837 50 5 DFBARO Cc1cc(NC(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)ccc1[N+](=O)[O-] ZINC000248587366 256610351 /nfs/dbraw/zinc/61/03/51/256610351.db2.gz WKOKHEYPKGPHDA-OCCSQVGLSA-N 1 0 318.377 2.604 50 5 DFBARO O=[N+]([O-])c1ccccc1N1CC[NH2+][C@@H](c2ccc(F)cc2)C1 ZINC000035572395 296514936 /nfs/dbraw/zinc/51/49/36/296514936.db2.gz BQKXNYJJHVVFJC-CQSZACIVSA-N 1 0 301.321 2.885 50 5 DFBARO COc1cc(NC(=O)C[NH2+]C2CCCCC2)c(C)cc1[N+](=O)[O-] ZINC000008344430 425667988 /nfs/dbraw/zinc/66/79/88/425667988.db2.gz IRIXVCMUOZKOHR-UHFFFAOYSA-N 1 0 321.377 2.773 50 5 DFBARO C[NH+](C)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccsc1 ZINC000012348393 425724310 /nfs/dbraw/zinc/72/43/10/425724310.db2.gz SJOBYGKPSFNQQC-CQSZACIVSA-N 1 0 319.386 2.689 50 5 DFBARO O=[N+]([O-])c1ccccc1N1CC[NH2+][C@H](c2ccc(F)cc2)C1 ZINC000035572393 425844558 /nfs/dbraw/zinc/84/45/58/425844558.db2.gz BQKXNYJJHVVFJC-AWEZNQCLSA-N 1 0 301.321 2.885 50 5 DFBARO Cc1c(C(=O)NCC[N@@H+](C)C2CCCC2)cccc1[N+](=O)[O-] ZINC000069560531 425946233 /nfs/dbraw/zinc/94/62/33/425946233.db2.gz WZARENCSWYRCTM-UHFFFAOYSA-N 1 0 305.378 2.507 50 5 DFBARO O=C(Nc1cccc([N+](=O)[O-])c1)N1CC[C@H](C[NH+]2CCCC2)C1 ZINC000089780842 426307770 /nfs/dbraw/zinc/30/77/70/426307770.db2.gz RKGPRUMWPYYDNL-CYBMUJFWSA-N 1 0 318.377 2.544 50 5 DFBARO O=[N+]([O-])c1cnn(CC[N@@H+]2CCS[C@@H](c3ccccc3)C2)c1 ZINC000095963082 426378521 /nfs/dbraw/zinc/37/85/21/426378521.db2.gz CDZGQKUKLPAVPR-OAHLLOKOSA-N 1 0 318.402 2.581 50 5 DFBARO Cc1ccc([C@@H](C)[NH2+]CC(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000095985984 426383898 /nfs/dbraw/zinc/38/38/98/426383898.db2.gz NJQKPPYZGDUPRL-TZMCWYRMSA-N 1 0 319.405 2.812 50 5 DFBARO Cc1ccc(C[N@@H+]2CCS[C@@H]3COCC[C@H]32)cc1[N+](=O)[O-] ZINC000230090858 426644055 /nfs/dbraw/zinc/64/40/55/426644055.db2.gz VZKORYQDEILDLM-UKRRQHHQSA-N 1 0 308.403 2.610 50 5 DFBARO CS[C@@H]1CCC[C@@H]1[N@H+](C)CC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000107146024 274179217 /nfs/dbraw/zinc/17/92/17/274179217.db2.gz OWZLWCLNRNUOOF-UONOGXRCSA-N 1 0 323.418 2.749 50 5 DFBARO CC(=O)c1ccc(N2CCC[C@@H]([NH+]3CCCC3)C2)c([N+](=O)[O-])c1 ZINC000048343303 278246938 /nfs/dbraw/zinc/24/69/38/278246938.db2.gz ORSWSRVJLMPWBP-OAHLLOKOSA-N 1 0 317.389 2.862 50 5 DFBARO O=[N+]([O-])c1cccc(/C=C2\CCc3cnc4scn[n+]4c32)c1 ZINC000005258308 398350469 /nfs/dbraw/zinc/35/04/69/398350469.db2.gz ICVYZASRGWSPMT-IZZDOVSWSA-N 1 0 311.346 2.672 50 5 DFBARO CCOC(=O)C=C(C)NCCC[N+](C)(C)Cc1ccccc1 ZINC000003982509 181059535 /nfs/dbraw/zinc/05/95/35/181059535.db2.gz AXLHEBMBAUQCEM-UHFFFAOYSA-O 1 0 305.442 2.710 50 5 DFBARO C[N@H+](CCc1ccccc1)C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000004833197 181158845 /nfs/dbraw/zinc/15/88/45/181158845.db2.gz WLGAWAJQUXVXOJ-QGZVFWFLSA-N 1 0 300.358 2.803 50 5 DFBARO CC1CC[NH+](CCOCCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000004868959 181166258 /nfs/dbraw/zinc/16/62/58/181166258.db2.gz JBCOQAURYXOGID-UHFFFAOYSA-N 1 0 308.378 2.722 50 5 DFBARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000008241084 181539014 /nfs/dbraw/zinc/53/90/14/181539014.db2.gz PKJOQFCLAGSZLV-MCIONIFRSA-N 1 0 308.378 2.597 50 5 DFBARO Cc1nn(C)c(NCC2([NH+](C)C)CCCCCC2)c1[N+](=O)[O-] ZINC000047331097 183587550 /nfs/dbraw/zinc/58/75/50/183587550.db2.gz DPAIRJTVDCFGKJ-UHFFFAOYSA-N 1 0 309.414 2.703 50 5 DFBARO CC[N+](C)(C)C[C@@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@@H]13 ZINC000009329323 425685823 /nfs/dbraw/zinc/68/58/23/425685823.db2.gz BGJJAOTZPPPJJJ-DVLKJIGXSA-N 1 0 322.469 2.608 50 5 DFBARO CC[N+](C)(C)C[C@@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@H]13 ZINC000009329325 425686391 /nfs/dbraw/zinc/68/63/91/425686391.db2.gz BGJJAOTZPPPJJJ-IADIPTBJSA-N 1 0 322.469 2.608 50 5 DFBARO O=C(N[C@H]1CC[N@@H+]2CCCC[C@H]12)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000047264318 425868751 /nfs/dbraw/zinc/86/87/51/425868751.db2.gz PCFVLLHMHNKALH-QWHCGFSZSA-N 1 0 323.780 2.605 50 5 DFBARO Cc1cccc(C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)c1[N+](=O)[O-] ZINC000069812358 425959350 /nfs/dbraw/zinc/95/93/50/425959350.db2.gz NDXDYNLTRWVNFA-CQSZACIVSA-N 1 0 317.389 2.604 50 5 DFBARO C[C@H]([NH2+]CCn1ccc([N+](=O)[O-])n1)c1cc2ccccc2o1 ZINC000097111324 426450705 /nfs/dbraw/zinc/45/07/05/426450705.db2.gz HDELWMTWONWOOS-NSHDSACASA-N 1 0 300.318 2.888 50 5 DFBARO C[C@H]1C[C@H](NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C[N@@H+]1C1CC1 ZINC000097162527 426456842 /nfs/dbraw/zinc/45/68/42/426456842.db2.gz GUOQVSMJYZRFNC-ONGXEEELSA-N 1 0 323.780 2.603 50 5 DFBARO CC[C@H]1CC[N@H+](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C ZINC000252586749 427188481 /nfs/dbraw/zinc/18/84/81/427188481.db2.gz SGGZGANKLFHUDH-STQMWFEESA-N 1 0 305.378 2.962 50 5 DFBARO CSC[C@@H]1CCC[N@H+](C[C@@H](O)c2cccc([N+](=O)[O-])c2)C1 ZINC000292568332 533733557 /nfs/dbraw/zinc/73/35/57/533733557.db2.gz ZTMIYZHKYVHXCQ-IUODEOHRSA-N 1 0 310.419 2.703 50 5 DFBARO CC[N+](C)(C)C[C@@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@H]2[C@H](C)CC[C@@H]13 ZINC000004073588 181069654 /nfs/dbraw/zinc/06/96/54/181069654.db2.gz BGJJAOTZPPPJJJ-FHBJCVGMSA-N 1 0 322.469 2.608 50 5 DFBARO Cc1ccc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)cc1[N+](=O)[O-] ZINC000188409505 200241319 /nfs/dbraw/zinc/24/13/19/200241319.db2.gz HHUDGMBAHPMDJM-OAHLLOKOSA-N 1 0 300.362 2.764 50 5 DFBARO CC[C@H]1CC[N@H+](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C ZINC000170599720 399008876 /nfs/dbraw/zinc/00/88/76/399008876.db2.gz SGGZGANKLFHUDH-OLZOCXBDSA-N 1 0 305.378 2.962 50 5 DFBARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@H]12)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000047264316 284062518 /nfs/dbraw/zinc/06/25/18/284062518.db2.gz PCFVLLHMHNKALH-CHWSQXEVSA-N 1 0 323.780 2.605 50 5 DFBARO O=[N+]([O-])c1ccccc1-c1ccc(CN2CC[NH2+]CC2)s1 ZINC000020282646 182203149 /nfs/dbraw/zinc/20/31/49/182203149.db2.gz KYIVPMPGFGHZHK-UHFFFAOYSA-N 1 0 303.387 2.729 50 5 DFBARO COc1ccc([C@H]2[NH2+]C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000020413732 182215817 /nfs/dbraw/zinc/21/58/17/182215817.db2.gz LDVNRHZPXYSZRG-HOTGVXAUSA-N 1 0 300.314 2.963 50 5 DFBARO CC(C)[NH+]1CCC(N(C)c2nc3ccccn3c2[N+](=O)[O-])CC1 ZINC000024208497 182376508 /nfs/dbraw/zinc/37/65/08/182376508.db2.gz FOLYCQFZBDNVCV-UHFFFAOYSA-N 1 0 317.393 2.552 50 5 DFBARO Cn1c2ccccc2nc2ccc(=[NH+]CCc3c[nH]cn3)cc1-2 ZINC000334157045 257262150 /nfs/dbraw/zinc/26/21/50/257262150.db2.gz VSPNFEFQPWLNTK-UHFFFAOYSA-N 1 0 303.369 2.545 50 5 DFBARO Cc1cc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1[N+](=O)[O-] ZINC000000315802 425552327 /nfs/dbraw/zinc/55/23/27/425552327.db2.gz BNJZTGCYVCUXKB-UHFFFAOYSA-N 1 0 319.405 2.942 50 5 DFBARO CC(=O)c1ccc(N[C@@H]2CC[N@@H+]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000047272569 425868683 /nfs/dbraw/zinc/86/86/83/425868683.db2.gz IYLJZXLNWPPNOL-HUUCEWRRSA-N 1 0 303.362 2.836 50 5 DFBARO O=[N+]([O-])c1cnn(CC[NH2+][C@@H]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000130222392 426151404 /nfs/dbraw/zinc/15/14/04/426151404.db2.gz KVAMYHJVFADLLK-VHSXEESVSA-N 1 0 306.288 2.502 50 5 DFBARO CCOc1cccc(N2CCC([NH2+]C(C)C)CC2)c1[N+](=O)[O-] ZINC000096503059 276380740 /nfs/dbraw/zinc/38/07/40/276380740.db2.gz HGRFYPRUOLTFPJ-UHFFFAOYSA-N 1 0 307.394 2.960 50 5 DFBARO Cc1c(C[NH2+][C@@H](C)[C@H](C)Cc2ccccc2[N+](=O)[O-])cnn1C ZINC000225514613 201725326 /nfs/dbraw/zinc/72/53/26/201725326.db2.gz OPPUMFRGTYRZIZ-OLZOCXBDSA-N 1 0 316.405 2.994 50 5 DFBARO Cc1ccc(NC(=O)c2ccc(NCC[NH3+])c([N+](=O)[O-])c2)cc1 ZINC000004706824 181140301 /nfs/dbraw/zinc/14/03/01/181140301.db2.gz GQMCJLIOCLNLLS-UHFFFAOYSA-N 1 0 314.345 2.526 50 5 DFBARO Cc1cccc(NC(=O)c2ccc(NCC[NH3+])c([N+](=O)[O-])c2)c1 ZINC000004984039 181184490 /nfs/dbraw/zinc/18/44/90/181184490.db2.gz MAKHZTIVNWWWHC-UHFFFAOYSA-N 1 0 314.345 2.526 50 5 DFBARO C[NH+](C)C1(CNC(=O)Nc2cccc([N+](=O)[O-])c2)CCCCC1 ZINC000018178882 182097079 /nfs/dbraw/zinc/09/70/79/182097079.db2.gz IGWGHHAUCYIDSV-UHFFFAOYSA-N 1 0 320.393 2.981 50 5 DFBARO C[N@H+](Cn1c2ccc([N+](=O)[O-])cc2oc1=O)C1CCCCC1 ZINC000064307413 399218784 /nfs/dbraw/zinc/21/87/84/399218784.db2.gz JCRATXCQFKBABA-UHFFFAOYSA-N 1 0 305.334 2.725 50 5 DFBARO Cn1cnc([N+](=O)[O-])c1NCc1cccc(C[NH+]2CCCC2)c1 ZINC000036391989 182823127 /nfs/dbraw/zinc/82/31/27/182823127.db2.gz AKDXMRNIEGAUCT-UHFFFAOYSA-N 1 0 315.377 2.536 50 5 DFBARO CS[C@@H]1CC[C@@H]([N@H+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])C1 ZINC000110646170 194345801 /nfs/dbraw/zinc/34/58/01/194345801.db2.gz NVQPWSXWWAWYOC-VXGBXAGGSA-N 1 0 323.418 2.749 50 5 DFBARO COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)[NH2+]CC2 ZINC000019300545 286260995 /nfs/dbraw/zinc/26/09/95/286260995.db2.gz GGNIBPFRNLQZGV-KRWDZBQOSA-N 1 0 314.341 2.847 50 5 DFBARO C[NH+](C)[C@@H](CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccsc1 ZINC000012348373 425723706 /nfs/dbraw/zinc/72/37/06/425723706.db2.gz LEVGDXPDDIJJQT-AWEZNQCLSA-N 1 0 319.386 2.689 50 5 DFBARO Cc1c(NC(=O)N(CC[NH+](C)C)CC(C)C)cccc1[N+](=O)[O-] ZINC000075105213 426063060 /nfs/dbraw/zinc/06/30/60/426063060.db2.gz UYRATYMXTKDFSG-UHFFFAOYSA-N 1 0 322.409 2.955 50 5 DFBARO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H](O)Cc1ccccc1 ZINC000096483230 426434222 /nfs/dbraw/zinc/43/42/22/426434222.db2.gz LZFXIMYMYDEEBJ-SUMWQHHRSA-N 1 0 300.358 2.677 50 5 DFBARO CC[N+]1(C[C@@H](O)COC23CC4CC(CC(C4)C2)C3)CCCC1 ZINC000017316926 281354205 /nfs/dbraw/zinc/35/42/05/281354205.db2.gz HCYKKJUJBVRMGF-GSBYPIHSSA-N 1 0 308.486 2.963 50 5 DFBARO C=C1[NH+]=C(N)S[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000096028228 398659635 /nfs/dbraw/zinc/65/96/35/398659635.db2.gz OKUPRIZZYZRSEN-LBPRGKRZSA-N 1 0 321.358 2.535 50 5 DFBARO O=[N+]([O-])c1ccccc1C[C@@H]1[NH2+]CCc2cc3c(cc21)OCO3 ZINC000075270691 398794184 /nfs/dbraw/zinc/79/41/84/398794184.db2.gz ZXTSGMOFIIEXSL-AWEZNQCLSA-N 1 0 312.325 2.753 50 5 DFBARO CC1(C)C[C@@H]([NH2+]C[C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)O1 ZINC000187029777 200050207 /nfs/dbraw/zinc/05/02/07/200050207.db2.gz UWGWPILSHXXYRP-ZIAGYGMSSA-N 1 0 308.378 2.564 50 5 DFBARO C[N@H+](C[C@H](O)COc1cccc([N+](=O)[O-])c1)C1CCCCC1 ZINC000006552530 181353434 /nfs/dbraw/zinc/35/34/34/181353434.db2.gz HQZDHHGIZKHTJZ-HNNXBMFYSA-N 1 0 308.378 2.599 50 5 DFBARO Cc1cc([N+](=O)[O-])ccc1NC(=O)NCC[NH+]1CCCCC1 ZINC000017031319 182069481 /nfs/dbraw/zinc/06/94/81/182069481.db2.gz BVXUXUQTPWRJDJ-UHFFFAOYSA-N 1 0 306.366 2.511 50 5 DFBARO C[NH+](C)[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000023105475 182347851 /nfs/dbraw/zinc/34/78/51/182347851.db2.gz ATNNHIKQLPLQQG-CYBMUJFWSA-N 1 0 319.386 2.689 50 5 DFBARO C[NH+](C)Cc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000024810085 182391453 /nfs/dbraw/zinc/39/14/53/182391453.db2.gz YLPBPGVHZXQVAF-UHFFFAOYSA-N 1 0 313.357 2.838 50 5 DFBARO O=[N+]([O-])c1cc(Br)ccc1OC[C@H]1CCC[NH2+]C1 ZINC000042775696 183307781 /nfs/dbraw/zinc/30/77/81/183307781.db2.gz UIGOMKCDUOMMMJ-VIFPVBQESA-N 1 0 315.167 2.736 50 5 DFBARO COc1ccc(CN2CCC[N@@H+](C(C)(C)C)CC2)cc1[N+](=O)[O-] ZINC000064009776 184291234 /nfs/dbraw/zinc/29/12/34/184291234.db2.gz YVPQIGDBEGZOBL-UHFFFAOYSA-N 1 0 321.421 2.910 50 5 DFBARO CC[N@@H+]1CCCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000320687800 257236596 /nfs/dbraw/zinc/23/65/96/257236596.db2.gz MGTAHCTWMVNLCI-GFCCVEGCSA-N 1 0 305.378 2.718 50 5 DFBARO Cc1ccc(CN2CCC[C@H]2c2cnn(C)c2)cc1[N+](=O)[O-] ZINC000131859290 196204433 /nfs/dbraw/zinc/20/44/33/196204433.db2.gz HYUBGJLLXDIBCX-HNNXBMFYSA-N 1 0 300.362 2.974 50 5 DFBARO CC[N+](C)(C)C[C@@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@H]2[C@H](C)CC[C@H]13 ZINC000016956600 425785346 /nfs/dbraw/zinc/78/53/46/425785346.db2.gz BGJJAOTZPPPJJJ-PFGRGRLXSA-N 1 0 322.469 2.608 50 5 DFBARO C[C@H]1C[NH+](CCCCOc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000020167308 425793074 /nfs/dbraw/zinc/79/30/74/425793074.db2.gz CUQDRTOJGDTTBS-KBPBESRZSA-N 1 0 308.378 2.863 50 5 DFBARO O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)[NH+]2CCCC2)nc1 ZINC000025370733 425803820 /nfs/dbraw/zinc/80/38/20/425803820.db2.gz XCISVOBMIDKNHG-CYBMUJFWSA-N 1 0 302.334 2.832 50 5 DFBARO C[C@H](CNc1ccc([N+](=O)[O-])cn1)[N@@H+]1CCc2ccccc2C1 ZINC000026729884 425813010 /nfs/dbraw/zinc/81/30/10/425813010.db2.gz DHGDBKJWMWUBTC-CYBMUJFWSA-N 1 0 312.373 2.849 50 5 DFBARO O=[N+]([O-])c1ccc(C[NH2+]C[C@H]2COc3ccccc3O2)cc1 ZINC000036062136 425844949 /nfs/dbraw/zinc/84/49/49/425844949.db2.gz ZVFMCHZKQINZFX-AWEZNQCLSA-N 1 0 300.314 2.524 50 5 DFBARO CCOc1ccc([N+](=O)[O-])cc1CNC1CC[NH+](CC)CC1 ZINC000069514787 425943799 /nfs/dbraw/zinc/94/37/99/425943799.db2.gz WYQLOPJQAHVUFE-UHFFFAOYSA-N 1 0 307.394 2.567 50 5 DFBARO CS[C@@H]1CCC[C@H]1[N@H+](C)C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000108360382 426013816 /nfs/dbraw/zinc/01/38/16/426013816.db2.gz VIGZCXGIFZTHTL-QLFBSQMISA-N 1 0 310.419 2.844 50 5 DFBARO C[C@@H]1C[C@@H](NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C[N@@H+]1C1CC1 ZINC000097162528 426456354 /nfs/dbraw/zinc/45/63/54/426456354.db2.gz GUOQVSMJYZRFNC-MWLCHTKSSA-N 1 0 323.780 2.603 50 5 DFBARO COc1ccc(C[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000005006340 181188917 /nfs/dbraw/zinc/18/89/17/181188917.db2.gz ZCKXFQVHIPGHMB-UHFFFAOYSA-N 1 0 302.330 2.902 50 5 DFBARO Cc1cc(NC[C@H](C)[S@](C)=O)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000167396068 398995124 /nfs/dbraw/zinc/99/51/24/398995124.db2.gz QTKFEFXNYUDKGZ-CHNSCGDPSA-N 1 0 307.375 2.630 50 5 DFBARO C[NH+](C)C1(CNC(=O)c2cccc([N+](=O)[O-])c2)CCCCC1 ZINC000010446655 181670352 /nfs/dbraw/zinc/67/03/52/181670352.db2.gz VPFORBXFKGRFJU-UHFFFAOYSA-N 1 0 305.378 2.589 50 5 DFBARO O=C(NC1CC[NH+](C2CC2)CC1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029091654 182551330 /nfs/dbraw/zinc/55/13/30/182551330.db2.gz SICIFJZRFKSXLC-UHFFFAOYSA-N 1 0 323.780 2.605 50 5 DFBARO Cn1cnc([N+](=O)[O-])c1N[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000040497161 183081730 /nfs/dbraw/zinc/08/17/30/183081730.db2.gz HUIKEADQPJYFKM-CQSZACIVSA-N 1 0 315.377 2.577 50 5 DFBARO CC(C)(C)OC(=O)N1CC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000041701516 183217682 /nfs/dbraw/zinc/21/76/82/183217682.db2.gz AZTQXYFVNZSXNM-ZDUSSCGKSA-N 1 0 321.377 2.694 50 5 DFBARO O=[N+]([O-])c1cc(Br)ccc1OCC1CC[NH2+]CC1 ZINC000042775700 183307769 /nfs/dbraw/zinc/30/77/69/183307769.db2.gz SZMOCGIILRGEHD-UHFFFAOYSA-N 1 0 315.167 2.736 50 5 DFBARO CC(=O)c1ccc(N2CCC([NH2+]C(C)C)CC2)c([N+](=O)[O-])c1 ZINC000057838431 425897066 /nfs/dbraw/zinc/89/70/66/425897066.db2.gz HCLWGWRJAVJCGH-UHFFFAOYSA-N 1 0 305.378 2.764 50 5 DFBARO CCOc1ccc(Br)cc1C[N+]1(C)CCOCC1 ZINC000000544622 425568359 /nfs/dbraw/zinc/56/83/59/425568359.db2.gz KZKJDHMVVAWNFW-UHFFFAOYSA-N 1 0 315.231 2.825 50 5 DFBARO O=[N+]([O-])c1cc(F)ccc1NC[C@@H]([C@@H]1CCOC1)[NH+]1CCCC1 ZINC000044976802 425859285 /nfs/dbraw/zinc/85/92/85/425859285.db2.gz APHADQOHQAZUCW-WBMJQRKESA-N 1 0 323.368 2.647 50 5 DFBARO O=[N+]([O-])c1cc(F)ccc1NC[C@H]([C@H]1CCOC1)[NH+]1CCCC1 ZINC000044976811 425859480 /nfs/dbraw/zinc/85/94/80/425859480.db2.gz APHADQOHQAZUCW-BLLLJJGKSA-N 1 0 323.368 2.647 50 5 DFBARO CCC([NH3+])(CC)CNc1ncc([N+](=O)[O-])cc1Br ZINC000130079740 426147369 /nfs/dbraw/zinc/14/73/69/426147369.db2.gz XQDXRDGSTPZKQF-UHFFFAOYSA-N 1 0 317.187 2.682 50 5 DFBARO CC(=O)N1CC[C@H](C[N@@H+](C)[C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000245537230 426748235 /nfs/dbraw/zinc/74/82/35/426748235.db2.gz YITRCDXXCWDSGP-UKRRQHHQSA-N 1 0 319.405 2.764 50 5 DFBARO CCOC(=O)[C@H]1CCC[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988940 181186082 /nfs/dbraw/zinc/18/60/82/181186082.db2.gz BLLGMVCBKXJMCR-PXTSUWAFSA-N 1 0 318.373 2.883 50 5 DFBARO CC[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1 ZINC000005955193 181300595 /nfs/dbraw/zinc/30/05/95/181300595.db2.gz ZKEUIGZJPBJVCK-IBGZPJMESA-N 1 0 320.453 2.704 50 5 DFBARO COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)[NH2+]CC2 ZINC000019300546 182114592 /nfs/dbraw/zinc/11/45/92/182114592.db2.gz GGNIBPFRNLQZGV-QGZVFWFLSA-N 1 0 314.341 2.847 50 5 DFBARO O=[N+]([O-])c1ccc(OCCCCCC[NH+]2CCOCC2)cc1 ZINC000019607315 182133024 /nfs/dbraw/zinc/13/30/24/182133024.db2.gz DQEUTVHWGMBRFD-UHFFFAOYSA-N 1 0 308.378 2.866 50 5 DFBARO C[NH+](C)Cc1ccc(CNc2cc(N)ccc2[N+](=O)[O-])cc1F ZINC000408515945 257256374 /nfs/dbraw/zinc/25/63/74/257256374.db2.gz DHRCMQUJFJHIKM-UHFFFAOYSA-N 1 0 318.352 2.990 50 5 DFBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003093078 425608548 /nfs/dbraw/zinc/60/85/48/425608548.db2.gz HPRQGRIUUURMDP-CYBMUJFWSA-N 1 0 307.394 2.835 50 5 DFBARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000008241015 425664799 /nfs/dbraw/zinc/66/47/99/425664799.db2.gz PKJOQFCLAGSZLV-MJBXVCDLSA-N 1 0 308.378 2.597 50 5 DFBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1SCc1ccco1 ZINC000004107207 425617010 /nfs/dbraw/zinc/61/70/10/425617010.db2.gz BGXTULFBBDSOHP-UHFFFAOYSA-N 1 0 319.386 2.890 50 5 DFBARO C[NH+](C)[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000010017762 425698671 /nfs/dbraw/zinc/69/86/71/425698671.db2.gz JMKMVDNOWDOONX-INIZCTEOSA-N 1 0 313.357 2.628 50 5 DFBARO Cc1cc(C(=O)NCC(C)(C)[NH+]2CCCCC2)ccc1[N+](=O)[O-] ZINC000017792895 425788373 /nfs/dbraw/zinc/78/83/73/425788373.db2.gz QFDNXWOZURPGHU-UHFFFAOYSA-N 1 0 319.405 2.898 50 5 DFBARO O=[N+]([O-])c1ccc2c(c1)CO[C@H](C[NH2+]C1CCCCC1)OC2 ZINC000020447115 425791449 /nfs/dbraw/zinc/79/14/49/425791449.db2.gz LMJOHNLHHUVUNC-MRXNPFEDSA-N 1 0 306.362 2.890 50 5 DFBARO CN1c2ccccc2[C@]2(CC[NH2+][C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000027046929 425814723 /nfs/dbraw/zinc/81/47/23/425814723.db2.gz HXHRRCNUZRAENO-AEFFLSMTSA-N 1 0 323.352 2.544 50 5 DFBARO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1ccc(C(N)=O)cc1 ZINC000032851039 425840230 /nfs/dbraw/zinc/84/02/30/425840230.db2.gz AJEQCSSQAWWYGM-LBPRGKRZSA-N 1 0 313.357 2.887 50 5 DFBARO CC(C)(C)c1n[nH]cc1C[NH2+]CCc1ccc([N+](=O)[O-])cc1 ZINC000078552897 426174941 /nfs/dbraw/zinc/17/49/41/426174941.db2.gz FZQKJMBZMYCHKG-UHFFFAOYSA-N 1 0 302.378 2.948 50 5 DFBARO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H](O)Cc1ccccc1 ZINC000096483231 426435086 /nfs/dbraw/zinc/43/50/86/426435086.db2.gz LZFXIMYMYDEEBJ-CXAGYDPISA-N 1 0 300.358 2.677 50 5 DFBARO CC(=O)N[C@H]1CCC[N@@H+]([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000097048439 426443479 /nfs/dbraw/zinc/44/34/79/426443479.db2.gz YIYHXOAYERGIJG-OCCSQVGLSA-N 1 0 305.378 2.565 50 5 DFBARO Cc1ccc(C[N@@H+]2CCS[C@H]3COCC[C@H]32)cc1[N+](=O)[O-] ZINC000230090862 426643932 /nfs/dbraw/zinc/64/39/32/426643932.db2.gz VZKORYQDEILDLM-HIFRSBDPSA-N 1 0 308.403 2.610 50 5 DFBARO CCC[C@H](C)[N@@H+]1Cc2cccc(NC(=O)[C@H]3CC3[N+](=O)[O-])c2C1 ZINC000241837489 426719600 /nfs/dbraw/zinc/71/96/00/426719600.db2.gz SKNUYERSJJXHNK-DETPVDSQSA-N 1 0 317.389 2.795 50 5 DFBARO Cc1c(C[NH2+][C@H](C)[C@H](C)Cc2ccccc2[N+](=O)[O-])cnn1C ZINC000225514649 201725239 /nfs/dbraw/zinc/72/52/39/201725239.db2.gz OPPUMFRGTYRZIZ-CHWSQXEVSA-N 1 0 316.405 2.994 50 5 DFBARO CC[NH+](CC)CCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000004839447 181160409 /nfs/dbraw/zinc/16/04/09/181160409.db2.gz HFLZRKHSVZEGIC-UHFFFAOYSA-N 1 0 313.785 2.710 50 5 DFBARO CC[NH+]1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000004985425 181184355 /nfs/dbraw/zinc/18/43/55/181184355.db2.gz XEYHVAVTZZJBQQ-UHFFFAOYSA-N 1 0 315.373 2.992 50 5 DFBARO C[NH2+]Cc1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000089392248 192778781 /nfs/dbraw/zinc/77/87/81/192778781.db2.gz BAOKVPSEMSKNSW-UHFFFAOYSA-N 1 0 302.330 2.902 50 5 DFBARO CC[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000005955191 181300584 /nfs/dbraw/zinc/30/05/84/181300584.db2.gz ZKEUIGZJPBJVCK-LJQANCHMSA-N 1 0 320.453 2.704 50 5 DFBARO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H](O)Cc1ccccc1 ZINC000096483232 193664825 /nfs/dbraw/zinc/66/48/25/193664825.db2.gz LZFXIMYMYDEEBJ-GUYCJALGSA-N 1 0 300.358 2.677 50 5 DFBARO O=[N+]([O-])c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1 ZINC000019720509 182138112 /nfs/dbraw/zinc/13/81/12/182138112.db2.gz TUECNEYTOGNNOJ-UHFFFAOYSA-N 1 0 300.314 2.656 50 5 DFBARO C[C@H]1C[NH+](CCCCOc2cccc([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000020652506 182240450 /nfs/dbraw/zinc/24/04/50/182240450.db2.gz CEIWJETVRNDVMY-KBPBESRZSA-N 1 0 308.378 2.863 50 5 DFBARO COc1ccccc1[C@@H](CNc1ncccc1[N+](=O)[O-])[NH+](C)C ZINC000023702122 182366351 /nfs/dbraw/zinc/36/63/51/182366351.db2.gz BFJYGXMSARAKIB-CQSZACIVSA-N 1 0 316.361 2.713 50 5 DFBARO CC[N@@H+]1CCCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000320687802 257237356 /nfs/dbraw/zinc/23/73/56/257237356.db2.gz MGTAHCTWMVNLCI-LBPRGKRZSA-N 1 0 305.378 2.718 50 5 DFBARO C[NH+](C)CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000408521931 257255024 /nfs/dbraw/zinc/25/50/24/257255024.db2.gz AMWZMNKPYBGNQX-UHFFFAOYSA-N 1 0 303.284 2.611 50 5 DFBARO O=[N+]([O-])c1ccc(C[N@@H+]2CCCN(c3nccs3)CC2)cc1 ZINC000299254665 229009137 /nfs/dbraw/zinc/00/91/37/229009137.db2.gz ULLLVKRRPPJONQ-UHFFFAOYSA-N 1 0 318.402 2.764 50 5 DFBARO CC[C@@H](CNC(=O)c1cccc(C)c1[N+](=O)[O-])[NH+]1CCCC1 ZINC000024796358 425799588 /nfs/dbraw/zinc/79/95/88/425799588.db2.gz RZEMPCYMDGZLFQ-ZDUSSCGKSA-N 1 0 305.378 2.507 50 5 DFBARO O=[N+]([O-])c1cc(F)ccc1NC[C@H]([C@@H]1CCOC1)[NH+]1CCCC1 ZINC000044976805 425859282 /nfs/dbraw/zinc/85/92/82/425859282.db2.gz APHADQOHQAZUCW-MLGOLLRUSA-N 1 0 323.368 2.647 50 5 DFBARO O=[N+]([O-])c1cccnc1NCC1([NH+]2CCSCC2)CCCC1 ZINC000029622793 425828119 /nfs/dbraw/zinc/82/81/19/425828119.db2.gz YYIACIPJLXKJFN-UHFFFAOYSA-N 1 0 322.434 2.763 50 5 DFBARO Cc1cc(C(=O)N2CCC[C@H]([NH+]3CCCC3)C2)ccc1[N+](=O)[O-] ZINC000069872421 425961091 /nfs/dbraw/zinc/96/10/91/425961091.db2.gz UNZSEMKCZXDZKH-HNNXBMFYSA-N 1 0 317.389 2.604 50 5 DFBARO Cc1cc(Oc2ncnc3c2C[N@H+](C)CC3)c(F)cc1[N+](=O)[O-] ZINC000253430902 427209999 /nfs/dbraw/zinc/20/99/99/427209999.db2.gz OSVADMZAKWSWEW-UHFFFAOYSA-N 1 0 318.308 2.613 50 5 DFBARO C=C1[NH+]=C(N)S[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000096028227 398659771 /nfs/dbraw/zinc/65/97/71/398659771.db2.gz OKUPRIZZYZRSEN-GFCCVEGCSA-N 1 0 321.358 2.535 50 5 DFBARO CC1(C)C[C@H]([NH2+]C[C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)O1 ZINC000187029720 200049561 /nfs/dbraw/zinc/04/95/61/200049561.db2.gz UWGWPILSHXXYRP-KBPBESRZSA-N 1 0 308.378 2.564 50 5 DFBARO Cc1cc(NC[C@@H](C)[S@@](C)=O)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000167396175 398995207 /nfs/dbraw/zinc/99/52/07/398995207.db2.gz QTKFEFXNYUDKGZ-UZJPJQLHSA-N 1 0 307.375 2.630 50 5 DFBARO Cc1ccc(C[N@@H+]2CCS[C@H]3COCC[C@@H]32)cc1[N+](=O)[O-] ZINC000091855923 193118172 /nfs/dbraw/zinc/11/81/72/193118172.db2.gz VZKORYQDEILDLM-ZFWWWQNUSA-N 1 0 308.403 2.610 50 5 DFBARO CC1CC[NH+](CCCNc2nc3ccccn3c2[N+](=O)[O-])CC1 ZINC000021674653 182283460 /nfs/dbraw/zinc/28/34/60/182283460.db2.gz VIUFYIJDYPQSEV-UHFFFAOYSA-N 1 0 317.393 2.776 50 5 DFBARO CC1CC[NH+](CCOCCOc2ccccc2[N+](=O)[O-])CC1 ZINC000022184711 182312108 /nfs/dbraw/zinc/31/21/08/182312108.db2.gz WUQJPJMSRQSBQN-UHFFFAOYSA-N 1 0 308.378 2.722 50 5 DFBARO CC(C)[NH+]1CCC(N(C)C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000065553220 184365695 /nfs/dbraw/zinc/36/56/95/184365695.db2.gz ZIVFFPJGQSTNHV-UHFFFAOYSA-N 1 0 305.378 2.540 50 5 DFBARO O=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1 ZINC000000028250 425529915 /nfs/dbraw/zinc/52/99/15/425529915.db2.gz ULBCDJLVTZYMGP-UHFFFAOYSA-N 1 0 306.345 2.916 50 5 DFBARO CC(C)C[NH+](CC(C)C)C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000002205599 425591205 /nfs/dbraw/zinc/59/12/05/425591205.db2.gz VVUMJBSALUOGNP-INIZCTEOSA-N 1 0 324.421 2.949 50 5 DFBARO C[C@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)[NH2+]1 ZINC000004059156 425617133 /nfs/dbraw/zinc/61/71/33/425617133.db2.gz NQZMBQDRJAFXPI-IUCAKERBSA-N 1 0 303.284 2.800 50 5 DFBARO C[C@@H](CNc1ncccc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000026729811 425813209 /nfs/dbraw/zinc/81/32/09/425813209.db2.gz IFDMTJDHKSTYAB-ZDUSSCGKSA-N 1 0 312.373 2.849 50 5 DFBARO CS[C@@H]1CCC[C@@H]1[N@H+](C)C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000108360374 426014553 /nfs/dbraw/zinc/01/45/53/426014553.db2.gz VIGZCXGIFZTHTL-SOUVJXGZSA-N 1 0 310.419 2.844 50 5 DFBARO Cc1nccn1C[C@H]1CCC[N@@H+]1CCc1ccc([N+](=O)[O-])cc1 ZINC000178324988 426606969 /nfs/dbraw/zinc/60/69/69/426606969.db2.gz DQWQUXCPYRLNDP-QGZVFWFLSA-N 1 0 314.389 2.807 50 5 DFBARO CC(=O)N1CC[C@@H](C[N@@H+](C)[C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000097233692 323209034 /nfs/dbraw/zinc/20/90/34/323209034.db2.gz YITRCDXXCWDSGP-ZFWWWQNUSA-N 1 0 319.405 2.764 50 5 DFBARO CC[N@@H+]1CCC[C@H]1CNC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000089977238 185273108 /nfs/dbraw/zinc/27/31/08/185273108.db2.gz KRVBHPWMIRIFCE-LBPRGKRZSA-N 1 0 306.366 2.509 50 5 DFBARO C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC[N+](C)(C)C ZINC000004190275 181083247 /nfs/dbraw/zinc/08/32/47/181083247.db2.gz OXFVCJADQQBIHC-CYBMUJFWSA-O 1 0 304.414 2.531 50 5 DFBARO Cc1cc(SC2=[NH+]CCCN2C)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004553482 181123882 /nfs/dbraw/zinc/12/38/82/181123882.db2.gz LAMCGSHPJMWALJ-UHFFFAOYSA-N 1 0 310.335 2.595 50 5 DFBARO Cc1c(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cccc1[N+](=O)[O-] ZINC000004754991 181148525 /nfs/dbraw/zinc/14/85/25/181148525.db2.gz VXISKLHXHQCDNB-UHFFFAOYSA-N 1 0 319.405 2.942 50 5 DFBARO C[C@H](c1ccccc1[N+](=O)[O-])[NH+]1CCC(C(=O)NC2CC2)CC1 ZINC000075644340 398815530 /nfs/dbraw/zinc/81/55/30/398815530.db2.gz UCVNCLIGSVKBMS-GFCCVEGCSA-N 1 0 317.389 2.646 50 5 DFBARO C[NH+]1CCC(Nc2ncnc3c(Cl)cc([N+](=O)[O-])cc23)CC1 ZINC000408523284 257254540 /nfs/dbraw/zinc/25/45/40/257254540.db2.gz ILECDECWEMOHPZ-UHFFFAOYSA-N 1 0 321.768 2.698 50 5 DFBARO Cc1nn([C@H]2CC[N@H+](Cc3ccccc3)C2)c(C)c1[N+](=O)[O-] ZINC000408525335 257254940 /nfs/dbraw/zinc/25/49/40/257254940.db2.gz XBAWQEVVMDNBPX-HNNXBMFYSA-N 1 0 300.362 2.855 50 5 DFBARO Cc1ccc([C@H](C)[NH2+]CC(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000095985985 292246611 /nfs/dbraw/zinc/24/66/11/292246611.db2.gz NJQKPPYZGDUPRL-OCCSQVGLSA-N 1 0 319.405 2.812 50 5 DFBARO CC[NH+](CC)CCOC(=O)CSc1ccccc1[N+](=O)[O-] ZINC000001795134 425586058 /nfs/dbraw/zinc/58/60/58/425586058.db2.gz PUFFMAUNBRGWIW-UHFFFAOYSA-N 1 0 312.391 2.572 50 5 DFBARO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000000238341 425547976 /nfs/dbraw/zinc/54/79/76/425547976.db2.gz JSPBNJMOQJJJJH-UHFFFAOYSA-N 1 0 311.385 2.913 50 5 DFBARO C[NH+](C)[C@H](CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000010017755 425699078 /nfs/dbraw/zinc/69/90/78/425699078.db2.gz MOQWPCZOVXAFHI-MRXNPFEDSA-N 1 0 313.357 2.628 50 5 DFBARO O=C(N[C@H]1CC[N@@H+]2CCCC[C@H]12)c1ccc([N+](=O)[O-])cc1Cl ZINC000047264450 425868820 /nfs/dbraw/zinc/86/88/20/425868820.db2.gz QATQJSVIQADQPS-UONOGXRCSA-N 1 0 323.780 2.605 50 5 DFBARO COC[N+](C)(C)CCC(O)(c1ccccc1)c1ccccc1 ZINC000071260647 425984742 /nfs/dbraw/zinc/98/47/42/425984742.db2.gz BVVTYJVHBRPQEA-UHFFFAOYSA-N 1 0 300.422 2.993 50 5 DFBARO CCC[C@H](C)[N@@H+]1Cc2cccc(NC(=O)[C@@H]3CC3[N+](=O)[O-])c2C1 ZINC000069898170 425962963 /nfs/dbraw/zinc/96/29/63/425962963.db2.gz SKNUYERSJJXHNK-GHJWDPDVSA-N 1 0 317.389 2.795 50 5 DFBARO Cc1cc(NC(=O)N2C[C@H]3CCC[N@H+]3C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000097096001 426448226 /nfs/dbraw/zinc/44/82/26/426448226.db2.gz WKOKHEYPKGPHDA-GXTWGEPZSA-N 1 0 318.377 2.604 50 5 DFBARO Cn1nccc1C1CC[NH+](Cc2ccc([N+](=O)[O-])c(F)c2)CC1 ZINC000253419918 427204120 /nfs/dbraw/zinc/20/41/20/427204120.db2.gz DITWERCFBVNWMF-UHFFFAOYSA-N 1 0 318.352 2.847 50 5 DFBARO O=[N+]([O-])c1cccc(/C=C2/CCc3cnc4scn[n+]4c32)c1 ZINC000035333843 398551001 /nfs/dbraw/zinc/55/10/01/398551001.db2.gz ICVYZASRGWSPMT-WDZFZDKYSA-N 1 0 311.346 2.672 50 5 DFBARO COc1ccc(C[NH2+]Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000004891747 181168684 /nfs/dbraw/zinc/16/86/84/181168684.db2.gz LHKGKXFAHOOVHB-UHFFFAOYSA-N 1 0 302.330 2.902 50 5 DFBARO Cc1ccc([N+](=O)[O-])c(OCCOCC[NH+]2CCCCC2)c1 ZINC000004868803 181166326 /nfs/dbraw/zinc/16/63/26/181166326.db2.gz MQQHXTAWQOIXSA-UHFFFAOYSA-N 1 0 308.378 2.785 50 5 DFBARO O=[N+]([O-])c1ccccc1-c1ccc(C[N@H+]2CCC[C@H](O)C2)o1 ZINC000004985976 181184919 /nfs/dbraw/zinc/18/49/19/181184919.db2.gz SMDREIUPALVXIS-LBPRGKRZSA-N 1 0 302.330 2.812 50 5 DFBARO COc1ccc(CC[NH2+]Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000019720784 182138126 /nfs/dbraw/zinc/13/81/26/182138126.db2.gz QRORSKJDUXFZLW-UHFFFAOYSA-N 1 0 316.357 2.944 50 5 DFBARO CN1c2ccccc2[C@@]2(CC[NH2+][C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000027046934 182461243 /nfs/dbraw/zinc/46/12/43/182461243.db2.gz HXHRRCNUZRAENO-SJLPKXTDSA-N 1 0 323.352 2.544 50 5 DFBARO NC(=O)c1ccc(C[N@H+](C2CC2)C2CCCCC2)c([N+](=O)[O-])c1 ZINC000052664638 425885591 /nfs/dbraw/zinc/88/55/91/425885591.db2.gz KQLYNHWJUHIUAO-UHFFFAOYSA-N 1 0 317.389 2.991 50 5 DFBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccn2)c(Cl)c1 ZINC000007365296 425641808 /nfs/dbraw/zinc/64/18/08/425641808.db2.gz SLAYIFWWMUZUSE-UHFFFAOYSA-N 1 0 306.753 2.845 50 5 DFBARO O=[N+]([O-])c1ccc(N[C@H]2CC[N@@H+]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000036389626 425845875 /nfs/dbraw/zinc/84/58/75/425845875.db2.gz OJHNUMDCGWTBNO-QWHCGFSZSA-N 1 0 306.322 2.542 50 5 DFBARO O=C1CCCN1C[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000069894338 425961411 /nfs/dbraw/zinc/96/14/11/425961411.db2.gz GRYWHHXYZXMTSS-INIZCTEOSA-N 1 0 317.389 2.572 50 5 DFBARO CS[C@H]1CCC[C@@H]1[N@H+](C)CC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000072896623 426020721 /nfs/dbraw/zinc/02/07/21/426020721.db2.gz OWZLWCLNRNUOOF-KBPBESRZSA-N 1 0 323.418 2.749 50 5 DFBARO Cc1ccc([C@@H](C)[NH2+]CC(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000095985982 426384311 /nfs/dbraw/zinc/38/43/11/426384311.db2.gz NJQKPPYZGDUPRL-GXTWGEPZSA-N 1 0 319.405 2.812 50 5 DFBARO CS[C@H]1CC[C@H]([N@H+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])C1 ZINC000096443519 426427122 /nfs/dbraw/zinc/42/71/22/426427122.db2.gz NVQPWSXWWAWYOC-RYUDHWBXSA-N 1 0 323.418 2.749 50 5 DFBARO C[C@H]1C[C@@H](NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C[N@@H+]1C1CC1 ZINC000097162529 426455955 /nfs/dbraw/zinc/45/59/55/426455955.db2.gz GUOQVSMJYZRFNC-GXSJLCMTSA-N 1 0 323.780 2.603 50 5 DFBARO CC(=O)c1ccc(N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)c([N+](=O)[O-])c1 ZINC000229727229 426639500 /nfs/dbraw/zinc/63/95/00/426639500.db2.gz IYLJZXLNWPPNOL-CABCVRRESA-N 1 0 303.362 2.836 50 5 DFBARO COc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000245289617 274096963 /nfs/dbraw/zinc/09/69/63/274096963.db2.gz DAZGMCGHBZIPNQ-CFVMTHIKSA-N 1 0 317.389 2.524 50 5 DFBARO CC(C)[NH+]1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1 ZINC000076651193 398864243 /nfs/dbraw/zinc/86/42/43/398864243.db2.gz WAVKQDFUDQVOCK-UHFFFAOYSA-N 1 0 300.362 2.673 50 5 DFBARO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+]C1CCC(C)CC1 ZINC000006077873 181310493 /nfs/dbraw/zinc/31/04/93/181310493.db2.gz NEQMIFXTLZRYPD-UHFFFAOYSA-N 1 0 321.377 2.710 50 5 DFBARO CC(C)(C)OC(=O)N1CC[C@H]1COc1cccnc1[N+](C)(C)C ZINC000038600386 183003689 /nfs/dbraw/zinc/00/36/89/183003689.db2.gz IGLROPQXJNNFKN-ZDUSSCGKSA-N 1 0 322.429 2.667 50 5 in-vitro DFBARO O=[N+]([O-])c1cccnc1Sc1ccccc1C1=[NH+]CCCN1 ZINC000000139953 425539334 /nfs/dbraw/zinc/53/93/34/425539334.db2.gz PXAGMJKDPBBOOC-UHFFFAOYSA-N 1 0 314.370 2.881 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCC[C@@H](C)C1 ZINC000000176394 425541788 /nfs/dbraw/zinc/54/17/88/425541788.db2.gz OXQWGCLQGDRXNH-GFCCVEGCSA-N 1 0 321.377 2.664 50 5 DFBARO CC[C@H](CNC(=O)c1cccc(C)c1[N+](=O)[O-])[NH+]1CCCC1 ZINC000024796366 425799743 /nfs/dbraw/zinc/79/97/43/425799743.db2.gz RZEMPCYMDGZLFQ-CYBMUJFWSA-N 1 0 305.378 2.507 50 5 DFBARO CN1c2ccccc2[C@@]2(CC[NH2+][C@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000027046940 425814453 /nfs/dbraw/zinc/81/44/53/425814453.db2.gz HXHRRCNUZRAENO-FUHWJXTLSA-N 1 0 323.352 2.544 50 5 DFBARO Cc1cc(NC(=O)N2C[C@@H]3CCC[N@H+]3C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000097096000 426448150 /nfs/dbraw/zinc/44/81/50/426448150.db2.gz WKOKHEYPKGPHDA-JSGCOSHPSA-N 1 0 318.377 2.604 50 5 DFBARO CCC[N@@H+]1CC[C@@H](CNc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1 ZINC000225818178 426613681 /nfs/dbraw/zinc/61/36/81/426613681.db2.gz RZHGVBKPXDJNDB-ZDUSSCGKSA-N 1 0 305.378 2.941 50 5 DFBARO COc1cccc(N2CC[C@H](C3CC[NH+](C)CC3)C2)c1[N+](=O)[O-] ZINC000274699142 426820656 /nfs/dbraw/zinc/82/06/56/426820656.db2.gz PDJVHEUWCLOZEO-AWEZNQCLSA-N 1 0 319.405 2.772 50 5 DFBARO C[N@@H+]1CCCC12CCN(Cc1cc(F)ccc1[N+](=O)[O-])CC2 ZINC000253417641 427203789 /nfs/dbraw/zinc/20/37/89/427203789.db2.gz QNDGLZTWRNQPRC-UHFFFAOYSA-N 1 0 307.369 2.794 50 5 DFBARO O=[N+]([O-])c1ccc(N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)c([N+](=O)[O-])c1 ZINC000032932669 275037162 /nfs/dbraw/zinc/03/71/62/275037162.db2.gz OJHNUMDCGWTBNO-OLZOCXBDSA-N 1 0 306.322 2.542 50 5 DFBARO C[NH+]1C[C@@H]2CN(c3ccc4oc5ccccc5c(=O)c4c3)C[C@H]2C1 ZINC000043132689 276982277 /nfs/dbraw/zinc/98/22/77/276982277.db2.gz WUJHMDPPANTBTQ-ZIAGYGMSSA-N 1 0 320.392 2.944 50 5 in-vitro DFBARO C[N@@H+]1CCc2ncnc(Oc3cc(Cl)ccc3[N+](=O)[O-])c2C1 ZINC000253396876 277191105 /nfs/dbraw/zinc/19/11/05/277191105.db2.gz ZNQOETFLJGNUTQ-UHFFFAOYSA-N 1 0 320.736 2.818 50 5 DFBARO COc1ccc([C@@H]2[NH2+]C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000020413734 277929549 /nfs/dbraw/zinc/92/95/49/277929549.db2.gz LDVNRHZPXYSZRG-HZPDHXFCSA-N 1 0 300.314 2.963 50 5 DFBARO CSC[C@H]1CCC[N@H+](C[C@H](O)c2cccc([N+](=O)[O-])c2)C1 ZINC000292568341 533809731 /nfs/dbraw/zinc/80/97/31/533809731.db2.gz ZTMIYZHKYVHXCQ-WFASDCNBSA-N 1 0 310.419 2.703 50 5 DFBARO CC(C)[NH+]1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000017056172 182073289 /nfs/dbraw/zinc/07/32/89/182073289.db2.gz CTQWFUHAXFCMSH-UHFFFAOYSA-N 1 0 322.434 2.754 50 5 DFBARO COc1ccc([C@@H]2[NH2+]C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000020413729 182215820 /nfs/dbraw/zinc/21/58/20/182215820.db2.gz LDVNRHZPXYSZRG-JKSUJKDBSA-N 1 0 300.314 2.963 50 5 DFBARO COc1ccc([C@@H](CNc2ncccc2[N+](=O)[O-])[NH+](C)C)cc1 ZINC000021363906 182272819 /nfs/dbraw/zinc/27/28/19/182272819.db2.gz UYIOCALDCVGACH-OAHLLOKOSA-N 1 0 316.361 2.713 50 5 DFBARO Cc1ccc(C(=O)NCC[NH+]2CCCCCC2)cc1[N+](=O)[O-] ZINC000040074562 183031344 /nfs/dbraw/zinc/03/13/44/183031344.db2.gz XSHLWNKQNDPXPA-UHFFFAOYSA-N 1 0 305.378 2.509 50 5 DFBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1OC[C@H]1CCC[NH2+]C1 ZINC000042783041 183309330 /nfs/dbraw/zinc/30/93/30/183309330.db2.gz ZHYYTWNEQOPKLX-VIFPVBQESA-N 1 0 304.268 2.992 50 5 DFBARO CC(=O)c1ccc(N2CCC3(C2)CC[NH+](C)CC3)c([N+](=O)[O-])c1 ZINC000408518784 257255344 /nfs/dbraw/zinc/25/53/44/257255344.db2.gz ZVEAZEQKBQSJSC-UHFFFAOYSA-N 1 0 317.389 2.720 50 5 DFBARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000055543456 425894033 /nfs/dbraw/zinc/89/40/33/425894033.db2.gz JZPGKOUDIBJEAH-OAHLLOKOSA-N 1 0 319.405 2.675 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCC(C)CC1 ZINC000000176384 425542206 /nfs/dbraw/zinc/54/22/06/425542206.db2.gz JYABFGYXSIARFO-UHFFFAOYSA-N 1 0 321.377 2.664 50 5 DFBARO CC[N+](C)(C)C[C@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@H]2[C@H](C)CC[C@@H]13 ZINC000012865599 425740135 /nfs/dbraw/zinc/74/01/35/425740135.db2.gz BGJJAOTZPPPJJJ-MDBUGZKMSA-N 1 0 322.469 2.608 50 5 DFBARO O=[N+]([O-])c1ccc(NCC[NH+]2CCCCCC2)c([N+](=O)[O-])c1 ZINC000025570786 425806976 /nfs/dbraw/zinc/80/69/76/425806976.db2.gz SJJLPMXBHKZFKH-UHFFFAOYSA-N 1 0 308.338 2.791 50 5 DFBARO Cc1cccc(C(=O)N2CC[NH+](CCC(C)C)CC2)c1[N+](=O)[O-] ZINC000032933135 425840839 /nfs/dbraw/zinc/84/08/39/425840839.db2.gz ZBKMQCVPHHJKGW-UHFFFAOYSA-N 1 0 319.405 2.707 50 5 DFBARO O=[N+]([O-])c1cccnc1N1C[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2C1 ZINC000280535005 426595038 /nfs/dbraw/zinc/59/50/38/426595038.db2.gz RWKJHDHNHICXIZ-IYBDPMFKSA-N 1 0 324.384 2.558 50 5 DFBARO COc1cc(F)c([N+](=O)[O-])c(N2CCC([NH+]3CCCC3)CC2)c1 ZINC000096453547 274095944 /nfs/dbraw/zinc/09/59/44/274095944.db2.gz RTBYBPJNVZIPMW-UHFFFAOYSA-N 1 0 323.368 2.807 50 5 DFBARO Cc1nccn1-c1nc(C)c([N+](=O)[O-])c(N(C)c2ccccc2)n1 ZINC000005276895 398350380 /nfs/dbraw/zinc/35/03/80/398350380.db2.gz USEAYZGMQLFZOA-UHFFFAOYSA-N 1 0 324.344 2.955 50 5 DFBARO CC[N@@H+]1CC[C@@H](N(C)C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000072305953 191117281 /nfs/dbraw/zinc/11/72/81/191117281.db2.gz DKWVYOHXMYMCEH-GXTWGEPZSA-N 1 0 320.393 2.931 50 5 DFBARO COc1c2c(cc3c1[C@@H](C[C@H](O)C(C)C)[N+](C)(C)CC3)OCO2 ZINC000000486952 180805805 /nfs/dbraw/zinc/80/58/05/180805805.db2.gz YEKBHHKHHZVRNL-KGLIPLIRSA-N 1 0 322.425 2.505 50 5 DFBARO CC1(C)CC(NC(=O)Cc2ccccc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000004905877 181171433 /nfs/dbraw/zinc/17/14/33/181171433.db2.gz KBEXXJIHLHSEIG-UHFFFAOYSA-N 1 0 319.405 2.563 50 5 DFBARO O=[N+]([O-])c1ccccc1-c1ccc(C[N@H+]2CCC[C@@H](O)C2)o1 ZINC000004985983 181185333 /nfs/dbraw/zinc/18/53/33/181185333.db2.gz SMDREIUPALVXIS-GFCCVEGCSA-N 1 0 302.330 2.812 50 5 DFBARO COc1cccc([C@@H](CNc2ncccc2[N+](=O)[O-])[NH+](C)C)c1 ZINC000007979760 181514563 /nfs/dbraw/zinc/51/45/63/181514563.db2.gz NCCZWWSQALYEPH-OAHLLOKOSA-N 1 0 316.361 2.713 50 5 DFBARO CN1c2ccccc2[C@]2(CC[NH2+][C@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000019703125 182137150 /nfs/dbraw/zinc/13/71/50/182137150.db2.gz HXHRRCNUZRAENO-WMZOPIPTSA-N 1 0 323.352 2.544 50 5 DFBARO C[C@@H]1C[C@H](C)C[N@@H+](CCCCNC(=O)c2ccc([N+](=O)[O-])o2)C1 ZINC000040535196 183094967 /nfs/dbraw/zinc/09/49/67/183094967.db2.gz ZJDJJFFYLWJFMX-BETUJISGSA-N 1 0 323.393 2.676 50 5 DFBARO COc1cc(C[NH2+]Cc2cccs2)c([N+](=O)[O-])cc1OC ZINC000058441060 184118803 /nfs/dbraw/zinc/11/88/03/184118803.db2.gz AXSWKMIIVDZTRF-UHFFFAOYSA-N 1 0 308.359 2.963 50 5 DFBARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000055543275 425894102 /nfs/dbraw/zinc/89/41/02/425894102.db2.gz MAEYICWRXFDJBR-OAHLLOKOSA-N 1 0 319.405 2.675 50 5 DFBARO C[NH+](C)C1(CNC(=O)c2ccccc2[N+](=O)[O-])CCCCC1 ZINC000008673899 425672534 /nfs/dbraw/zinc/67/25/34/425672534.db2.gz KKBWLSGLUJVUFH-UHFFFAOYSA-N 1 0 305.378 2.589 50 5 DFBARO CC[NH+]1CCN(c2cc(C)c3cc([N+](=O)[O-])ccc3n2)CC1 ZINC000006757865 425628853 /nfs/dbraw/zinc/62/88/53/425628853.db2.gz SQQHYHLKHLYOQR-UHFFFAOYSA-N 1 0 300.362 2.593 50 5 DFBARO CCC[NH+]1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000012740653 425737387 /nfs/dbraw/zinc/73/73/87/425737387.db2.gz BQPGXAAMTHBTHI-UHFFFAOYSA-N 1 0 300.362 2.675 50 5 DFBARO C[N@H+](Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)C1CCCC1 ZINC000048340495 425874619 /nfs/dbraw/zinc/87/46/19/425874619.db2.gz XWXXEWLZZVSTTD-UHFFFAOYSA-N 1 0 301.350 2.685 50 5 DFBARO CCn1cnnc1[C@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000089310066 426286095 /nfs/dbraw/zinc/28/60/95/426286095.db2.gz WTWBXKRTWANGME-AWEZNQCLSA-N 1 0 315.377 2.586 50 5 DFBARO C[C@@H]1C[C@H](NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C[N@@H+]1C1CC1 ZINC000097162526 426455968 /nfs/dbraw/zinc/45/59/68/426455968.db2.gz GUOQVSMJYZRFNC-KOLCDFICSA-N 1 0 323.780 2.603 50 5 DFBARO CCC[C@H](C)[N@@H+]1Cc2cccc(NC(=O)[C@@H]3CC3[N+](=O)[O-])c2C1 ZINC000241837490 426719519 /nfs/dbraw/zinc/71/95/19/426719519.db2.gz SKNUYERSJJXHNK-NORZTCDRSA-N 1 0 317.389 2.795 50 5 DFBARO COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)[NH2+]CC2 ZINC000019228459 277394916 /nfs/dbraw/zinc/39/49/16/277394916.db2.gz GITFNMZGMQLGOX-KRWDZBQOSA-N 1 0 314.341 2.847 50 5 DFBARO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000004977755 181182724 /nfs/dbraw/zinc/18/27/24/181182724.db2.gz KZBLTOHPECQINB-UHFFFAOYSA-N 1 0 311.385 2.913 50 5 DFBARO CC1(C)C[C@H]([NH2+]C[C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)O1 ZINC000187029758 200050352 /nfs/dbraw/zinc/05/03/52/200050352.db2.gz UWGWPILSHXXYRP-KGLIPLIRSA-N 1 0 308.378 2.564 50 5 DFBARO Cc1cc(NC[C@H](C)[S@@](C)=O)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000167396277 398995465 /nfs/dbraw/zinc/99/54/65/398995465.db2.gz QTKFEFXNYUDKGZ-CWKPULSASA-N 1 0 307.375 2.630 50 5 DFBARO C[N@H+](C[C@@H](O)COc1cccc([N+](=O)[O-])c1)C1CCCCC1 ZINC000006552531 181353569 /nfs/dbraw/zinc/35/35/69/181353569.db2.gz HQZDHHGIZKHTJZ-OAHLLOKOSA-N 1 0 308.378 2.599 50 5 DFBARO O=[N+]([O-])c1cc2c(cc1C[NH2+]CCc1cccc(F)c1)OCO2 ZINC000019841298 182155668 /nfs/dbraw/zinc/15/56/68/182155668.db2.gz FTYFQSXNVVVSHF-UHFFFAOYSA-N 1 0 318.304 2.795 50 5 DFBARO CN(CC[NH+](C)C)Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000023280636 182355802 /nfs/dbraw/zinc/35/58/02/182355802.db2.gz ZLJAHMORDWHVQT-UHFFFAOYSA-N 1 0 303.362 2.848 50 5 DFBARO CC[NH+](CC)CC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000049077758 183710761 /nfs/dbraw/zinc/71/07/61/183710761.db2.gz XXPFGXOIGMCBRL-UHFFFAOYSA-N 1 0 319.405 2.789 50 5 DFBARO CC[NH+]1CCC(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1 ZINC000058438759 184118284 /nfs/dbraw/zinc/11/82/84/184118284.db2.gz NCNLYNBTNFNGRE-UHFFFAOYSA-N 1 0 305.378 2.941 50 5 DFBARO O=[N+]([O-])c1ccc(C[N@@+]23CCCC[C@@H]2[C@H](CO)CCC3)cc1 ZINC000253389775 256615532 /nfs/dbraw/zinc/61/55/32/256615532.db2.gz CGXROTBVPVPDTR-WDYCEAGBSA-N 1 0 305.398 2.866 50 5 DFBARO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1 ZINC000055425595 425893484 /nfs/dbraw/zinc/89/34/84/425893484.db2.gz WTVGZZNFMMZVQM-YVEFUNNKSA-N 1 0 314.341 2.913 50 5 DFBARO C[NH+](C)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000010017763 425698104 /nfs/dbraw/zinc/69/81/04/425698104.db2.gz JMKMVDNOWDOONX-MRXNPFEDSA-N 1 0 313.357 2.628 50 5 DFBARO O=[N+]([O-])c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCC2)nc1 ZINC000025370737 425804407 /nfs/dbraw/zinc/80/44/07/425804407.db2.gz XCISVOBMIDKNHG-ZDUSSCGKSA-N 1 0 302.334 2.832 50 5 DFBARO C[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 ZINC000036093458 425844872 /nfs/dbraw/zinc/84/48/72/425844872.db2.gz AVLGWDQMJOYJQR-SJCJKPOMSA-N 1 0 314.341 2.913 50 5 DFBARO C[C@@H]1CC[C@H](C)[N@H+]1[C@@H]1CCCN(c2ncccc2[N+](=O)[O-])C1 ZINC000040554226 425851251 /nfs/dbraw/zinc/85/12/51/425851251.db2.gz UZHQMAOTUMUBRB-HZSPNIEDSA-N 1 0 304.394 2.831 50 5 DFBARO C[C@@H]1CC[C@@H](C)[NH+]1[C@@H]1CCCN(c2ncccc2[N+](=O)[O-])C1 ZINC000040554228 425851439 /nfs/dbraw/zinc/85/14/39/425851439.db2.gz UZHQMAOTUMUBRB-MGPQQGTHSA-N 1 0 304.394 2.831 50 5 DFBARO CCn1cnnc1[C@@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000089310064 426285795 /nfs/dbraw/zinc/28/57/95/426285795.db2.gz WTWBXKRTWANGME-CQSZACIVSA-N 1 0 315.377 2.586 50 5 DFBARO CS[C@H]1CC[C@@H]([N@H+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])C1 ZINC000096443518 426426732 /nfs/dbraw/zinc/42/67/32/426426732.db2.gz NVQPWSXWWAWYOC-NEPJUHHUSA-N 1 0 323.418 2.749 50 5 DFBARO COc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@H]3C2)ccc1[N+](=O)[O-] ZINC000245289618 426732921 /nfs/dbraw/zinc/73/29/21/426732921.db2.gz DAZGMCGHBZIPNQ-QEJZJMRPSA-N 1 0 317.389 2.524 50 5 DFBARO CC[C@@H]1CC[N@H+](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C ZINC000252586748 427187889 /nfs/dbraw/zinc/18/78/89/427187889.db2.gz SGGZGANKLFHUDH-QWHCGFSZSA-N 1 0 305.378 2.962 50 5 DFBARO CC(=O)c1ccc(N2CCC[C@H]([NH+]3CCCC3)C2)c([N+](=O)[O-])c1 ZINC000048343301 278247114 /nfs/dbraw/zinc/24/71/14/278247114.db2.gz ORSWSRVJLMPWBP-HNNXBMFYSA-N 1 0 317.389 2.862 50 5 DFBARO Cc1c([C@H](C)[NH2+]CCNC(=O)C(C)(C)C)cccc1[N+](=O)[O-] ZINC000095423446 185361131 /nfs/dbraw/zinc/36/11/31/185361131.db2.gz IJNOAYVDWBQHQT-LBPRGKRZSA-N 1 0 307.394 2.716 50 5 DFBARO O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1N1CC[NH2+]CC1 ZINC000096027851 398658416 /nfs/dbraw/zinc/65/84/16/398658416.db2.gz RUYXNJVKDCLPDA-UHFFFAOYSA-N 1 0 309.675 2.677 50 5 DFBARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000003896367 181053569 /nfs/dbraw/zinc/05/35/69/181053569.db2.gz WARJEQFOTAACKB-NFAWXSAZSA-N 1 0 308.378 2.597 50 5 DFBARO CCN1CC[NH+](CCCCOc2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000005065500 181199924 /nfs/dbraw/zinc/19/99/24/181199924.db2.gz YISXMXKXJFDKKH-UHFFFAOYSA-N 1 0 321.421 2.700 50 5 DFBARO O=[N+]([O-])c1ccccc1C[C@H]1[NH2+]CCc2cc3c(cc21)OCO3 ZINC000075270689 398794122 /nfs/dbraw/zinc/79/41/22/398794122.db2.gz ZXTSGMOFIIEXSL-CQSZACIVSA-N 1 0 312.325 2.753 50 5 DFBARO Cc1[nH+]c(CNC(=O)c2cccc(C)c2[N+](=O)[O-])c2ccccn12 ZINC000089688880 192842681 /nfs/dbraw/zinc/84/26/81/192842681.db2.gz SASVHAVATGQUHW-UHFFFAOYSA-N 1 0 324.340 2.789 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH2+]C1CCCCC1 ZINC000007380993 181459775 /nfs/dbraw/zinc/45/97/75/181459775.db2.gz AZNXRULXFRVSHN-LLVKDONJSA-N 1 0 321.377 2.853 50 5 DFBARO C[C@@H]1C[NH+](CCCCOc2cccc([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000020652499 182241309 /nfs/dbraw/zinc/24/13/09/182241309.db2.gz CEIWJETVRNDVMY-ZIAGYGMSSA-N 1 0 308.378 2.863 50 5 DFBARO O=C1Nc2ccccc2[C@]12CC[NH2+][C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000061719462 184185504 /nfs/dbraw/zinc/18/55/04/184185504.db2.gz UCBLNISWHNMWHE-WBVHZDCISA-N 1 0 309.325 2.519 50 5 DFBARO O=[N+]([O-])c1ccc(/C=C2/CCc3cnc4scn[n+]4c32)cc1 ZINC000035362143 285108295 /nfs/dbraw/zinc/10/82/95/285108295.db2.gz STTRYXWNFBWLAE-XFFZJAGNSA-N 1 0 311.346 2.672 50 5 DFBARO Cc1ccc(CN2CCC[C@@H]2c2cnn(C)c2)cc1[N+](=O)[O-] ZINC000131859095 196204315 /nfs/dbraw/zinc/20/43/15/196204315.db2.gz HYUBGJLLXDIBCX-OAHLLOKOSA-N 1 0 300.362 2.974 50 5 DFBARO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH2+]C1CCCCC1 ZINC000007380991 425642914 /nfs/dbraw/zinc/64/29/14/425642914.db2.gz AZNXRULXFRVSHN-NSHDSACASA-N 1 0 321.377 2.853 50 5 DFBARO O=[N+]([O-])c1cnn(CC[NH2+][C@H]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000130222636 426151432 /nfs/dbraw/zinc/15/14/32/426151432.db2.gz KVAMYHJVFADLLK-UWVGGRQHSA-N 1 0 306.288 2.502 50 5 DFBARO Cc1c(C[NH2+][C@H](C)[C@@H](C)Cc2ccccc2[N+](=O)[O-])cnn1C ZINC000225514723 426603300 /nfs/dbraw/zinc/60/33/00/426603300.db2.gz OPPUMFRGTYRZIZ-QWHCGFSZSA-N 1 0 316.405 2.994 50 5 DFBARO Cc1ccc(C[NH2+]CCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000227600650 426628244 /nfs/dbraw/zinc/62/82/44/426628244.db2.gz NWNKHBJHPLTEFM-UHFFFAOYSA-N 1 0 309.366 2.518 50 5 DFBARO COc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@H]3C2)ccc1[N+](=O)[O-] ZINC000245289616 426732740 /nfs/dbraw/zinc/73/27/40/426732740.db2.gz DAZGMCGHBZIPNQ-AEGPPILISA-N 1 0 317.389 2.524 50 5 DFBARO C[NH+](C)C[C@H](CNc1ncc([N+](=O)[O-])s1)c1ccccc1 ZINC000252508941 427185566 /nfs/dbraw/zinc/18/55/66/427185566.db2.gz XYITYNZSWHEERK-LBPRGKRZSA-N 1 0 306.391 2.809 50 5 DFBARO O=[N+]([O-])c1ccc(N[C@H]2CC[N@@H+]3CCCC[C@@H]23)c([N+](=O)[O-])c1 ZINC000032932670 275037158 /nfs/dbraw/zinc/03/71/58/275037158.db2.gz OJHNUMDCGWTBNO-STQMWFEESA-N 1 0 306.322 2.542 50 5 DFBARO O=c1oc2ccccc2c(NCC[NH+]2CCCCC2)c1[N+](=O)[O-] ZINC000004866392 275044417 /nfs/dbraw/zinc/04/44/17/275044417.db2.gz QIAFVKBTNOSUQI-UHFFFAOYSA-N 1 0 317.345 2.599 50 5 DFBARO C[N@H+]1C[C@H]2CN(c3ccc4oc5ccccc5c(=O)c4c3)C[C@H]2C1 ZINC000043132686 277199436 /nfs/dbraw/zinc/19/94/36/277199436.db2.gz WUJHMDPPANTBTQ-OKILXGFUSA-N 1 0 320.392 2.944 50 5 in-vitro DFBARO Cc1cc(N2CCC[C@@](C)(O)C2)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000097083965 280553186 /nfs/dbraw/zinc/55/31/86/280553186.db2.gz QOCQTZQUCCRMDT-MRXNPFEDSA-N 1 0 301.346 2.803 50 5 DFBARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000089977237 185273196 /nfs/dbraw/zinc/27/31/96/185273196.db2.gz KRVBHPWMIRIFCE-GFCCVEGCSA-N 1 0 306.366 2.509 50 5 DFBARO Cc1cccc(C(=O)N2CCC[C@H]([NH+]3CCCC3)C2)c1[N+](=O)[O-] ZINC000069812357 190822359 /nfs/dbraw/zinc/82/23/59/190822359.db2.gz NDXDYNLTRWVNFA-AWEZNQCLSA-N 1 0 317.389 2.604 50 5 DFBARO COc1c2c(cc3c1[C@H](C[C@@H](O)C(C)C)[N+](C)(C)CC3)OCO2 ZINC000004029676 181064685 /nfs/dbraw/zinc/06/46/85/181064685.db2.gz YEKBHHKHHZVRNL-UONOGXRCSA-N 1 0 322.425 2.505 50 5 DFBARO C[NH+](C)C1(CNC(=O)c2cccc([N+](=O)[O-])c2)CCCCCC1 ZINC000013013593 181823451 /nfs/dbraw/zinc/82/34/51/181823451.db2.gz MPNWBYHPXGRREA-UHFFFAOYSA-N 1 0 319.405 2.979 50 5 DFBARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000015637166 182009930 /nfs/dbraw/zinc/00/99/30/182009930.db2.gz WARJEQFOTAACKB-UMVBOHGHSA-N 1 0 308.378 2.597 50 5 DFBARO COc1ccc(CC[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000019720897 182138537 /nfs/dbraw/zinc/13/85/37/182138537.db2.gz LFIIBBZUZRUCNF-UHFFFAOYSA-N 1 0 316.357 2.944 50 5 DFBARO COc1ccc([C@H]2[NH2+]C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000020413735 182216093 /nfs/dbraw/zinc/21/60/93/182216093.db2.gz LDVNRHZPXYSZRG-CVEARBPZSA-N 1 0 300.314 2.963 50 5 DFBARO Cc1cccc(C(=O)NCC[NH+]2CCCCCC2)c1[N+](=O)[O-] ZINC000040510057 183086054 /nfs/dbraw/zinc/08/60/54/183086054.db2.gz PBYWSKVDPCTCEU-UHFFFAOYSA-N 1 0 305.378 2.509 50 5 DFBARO CC(C)[N@@H+]1CCC[C@H](CNC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000058196329 184086583 /nfs/dbraw/zinc/08/65/83/184086583.db2.gz MJIMMTAVVWYQBC-CYBMUJFWSA-N 1 0 320.393 2.837 50 5 DFBARO C[C@H](C1CC1)[N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000058356241 184108466 /nfs/dbraw/zinc/10/84/66/184108466.db2.gz MYGRWWXBLNUVAW-SNVBAGLBSA-N 1 0 302.334 2.875 50 5 DFBARO Cc1nc(N2CCC[N@H+](CC3CCC3)CC2)ccc1[N+](=O)[O-] ZINC000521395295 257240736 /nfs/dbraw/zinc/24/07/36/257240736.db2.gz XFDFWTSWFUCRQR-UHFFFAOYSA-N 1 0 304.394 2.610 50 5 DFBARO Cc1ccc(OCCOCC[NH+]2CCCCC2)c([N+](=O)[O-])c1 ZINC000003003103 425609137 /nfs/dbraw/zinc/60/91/37/425609137.db2.gz OXXSJBCHVAFLJF-UHFFFAOYSA-N 1 0 308.378 2.785 50 5 DFBARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000000240955 425547797 /nfs/dbraw/zinc/54/77/97/425547797.db2.gz NNQPFSVBYKDJPY-OAHLLOKOSA-N 1 0 319.405 2.675 50 5 DFBARO C[C@@H]1C[NH+](CCCCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000020167305 425791829 /nfs/dbraw/zinc/79/18/29/425791829.db2.gz CUQDRTOJGDTTBS-ZIAGYGMSSA-N 1 0 308.378 2.863 50 5 DFBARO C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])cn1)c1cccc(F)c1 ZINC000025371209 425804398 /nfs/dbraw/zinc/80/43/98/425804398.db2.gz NSEJIQXXVPEWBY-CQSZACIVSA-N 1 0 304.325 2.844 50 5 DFBARO O=[N+]([O-])c1ccccc1C[NH+]1CCC(OC2CCOCC2)CC1 ZINC000072292470 426013181 /nfs/dbraw/zinc/01/31/81/426013181.db2.gz GQSNNIZNZLIXID-UHFFFAOYSA-N 1 0 320.389 2.755 50 5 DFBARO O=C(Nc1cccc([N+](=O)[O-])c1)N1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000089780843 426308013 /nfs/dbraw/zinc/30/80/13/426308013.db2.gz RKGPRUMWPYYDNL-ZDUSSCGKSA-N 1 0 318.377 2.544 50 5 DFBARO O=C(Cc1ccccc1[N+](=O)[O-])NCC[NH2+]C1CCCCCC1 ZINC000238108559 426709248 /nfs/dbraw/zinc/70/92/48/426709248.db2.gz INIZLCJFEPGTAT-UHFFFAOYSA-N 1 0 319.405 2.566 50 5 DFBARO C[N@+]12CCCC[C@@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000248088504 426980482 /nfs/dbraw/zinc/98/04/82/426980482.db2.gz UMWVQFMDELFMHV-AVBTWRTFSA-N 1 0 313.421 2.692 50 5 biogenic,in-vitro DFBARO O=[N+]([O-])c1cnn(CC[NH2+][C@@H]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000130222827 185947324 /nfs/dbraw/zinc/94/73/24/185947324.db2.gz KVAMYHJVFADLLK-NXEZZACHSA-N 1 0 306.288 2.502 50 5 DFBARO O=C(C[NH2+]Cc1cccs1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003445685 181021051 /nfs/dbraw/zinc/02/10/51/181021051.db2.gz YJUIYLLMACXSIC-UHFFFAOYSA-N 1 0 309.322 2.524 50 5 DFBARO CC(C)[C@H](CNc1c([N+](=O)[O-])ncn1C)[NH+]1CCCCCC1 ZINC000024203808 182376505 /nfs/dbraw/zinc/37/65/05/182376505.db2.gz HXZRAOMIMLBFKW-ZDUSSCGKSA-N 1 0 309.414 2.641 50 5 DFBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCC1CC[NH2+]CC1 ZINC000042783042 183309225 /nfs/dbraw/zinc/30/92/25/183309225.db2.gz KAXSDPQWHOKJPX-UHFFFAOYSA-N 1 0 304.268 2.992 50 5 DFBARO C[NH+](C)CCCNCc1cc(=O)oc2ccc3ccccc3c12 ZINC000057406161 184037563 /nfs/dbraw/zinc/03/75/63/184037563.db2.gz DDYKJXLIKRACSQ-UHFFFAOYSA-N 1 0 310.397 2.988 50 5 DFBARO COc1ccc(C[NH2+]Cc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000004685517 425621678 /nfs/dbraw/zinc/62/16/78/425621678.db2.gz MDDOPDRGMVYVMC-UHFFFAOYSA-N 1 0 302.330 2.902 50 5 DFBARO C[NH+](C)[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccsc1 ZINC000012348387 425724072 /nfs/dbraw/zinc/72/40/72/425724072.db2.gz SJOBYGKPSFNQQC-AWEZNQCLSA-N 1 0 319.386 2.689 50 5 DFBARO C[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 ZINC000036093460 425844815 /nfs/dbraw/zinc/84/48/15/425844815.db2.gz AVLGWDQMJOYJQR-YVEFUNNKSA-N 1 0 314.341 2.913 50 5 DFBARO C[NH+](C)C1(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])CCCC1 ZINC000047388259 425869678 /nfs/dbraw/zinc/86/96/78/425869678.db2.gz JIXYLTKPLYHYKD-MDZDMXLPSA-N 1 0 317.389 2.599 50 5 DFBARO CCC(CC)(CNC(=O)c1cc(F)ccc1[N+](=O)[O-])[NH+](C)C ZINC000069527527 425945265 /nfs/dbraw/zinc/94/52/65/425945265.db2.gz BFVHIACFIMHOTE-UHFFFAOYSA-N 1 0 311.357 2.584 50 5 DFBARO Cc1cc(C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)ccc1[N+](=O)[O-] ZINC000069872424 425961362 /nfs/dbraw/zinc/96/13/62/425961362.db2.gz UNZSEMKCZXDZKH-OAHLLOKOSA-N 1 0 317.389 2.604 50 5 DFBARO O=[N+]([O-])c1cnn(CC[NH2+][C@H]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000130223053 426151395 /nfs/dbraw/zinc/15/13/95/426151395.db2.gz KVAMYHJVFADLLK-ZJUUUORDSA-N 1 0 306.288 2.502 50 5 DFBARO Cc1cc(NC(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)ccc1[N+](=O)[O-] ZINC000225365671 426598050 /nfs/dbraw/zinc/59/80/50/426598050.db2.gz WKOKHEYPKGPHDA-TZMCWYRMSA-N 1 0 318.377 2.604 50 5 DFBARO CCC[C@H](C)[N@@H+]1Cc2cccc(NC(=O)[C@H]3CC3[N+](=O)[O-])c2C1 ZINC000241837491 426719414 /nfs/dbraw/zinc/71/94/14/426719414.db2.gz SKNUYERSJJXHNK-RBOXIYTFSA-N 1 0 317.389 2.795 50 5 DFBARO C[NH+]1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1 ZINC000020426974 277108870 /nfs/dbraw/zinc/10/88/70/277108870.db2.gz CKUICTQEOBDACZ-UHFFFAOYSA-N 1 0 308.381 2.694 50 5 DFBARO Cn1cnc([N+](=O)[O-])c1N[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000040497160 303021314 /nfs/dbraw/zinc/02/13/14/303021314.db2.gz HUIKEADQPJYFKM-AWEZNQCLSA-N 1 0 315.377 2.577 50 5 DFBARO CC[N@@H+]1CC[C@H](N(C)C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000072305952 191117704 /nfs/dbraw/zinc/11/77/04/191117704.db2.gz DKWVYOHXMYMCEH-JSGCOSHPSA-N 1 0 320.393 2.931 50 5 DFBARO CC[NH+](CC)CCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002911557 180969977 /nfs/dbraw/zinc/96/99/77/180969977.db2.gz JZTYHPZQPXCDFV-UHFFFAOYSA-N 1 0 313.785 2.710 50 5 DFBARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000013673832 181876691 /nfs/dbraw/zinc/87/66/91/181876691.db2.gz FUGLVOLTNUAYMU-ZIAGYGMSSA-N 1 0 319.405 2.693 50 5 DFBARO CC[N@H+](CCn1c(C)csc1=O)Cc1cccc([N+](=O)[O-])c1 ZINC000058304911 184102763 /nfs/dbraw/zinc/10/27/63/184102763.db2.gz WKPRKOCTWNRHAR-UHFFFAOYSA-N 1 0 321.402 2.649 50 5 DFBARO COC(=O)c1ccc(C[NH2+]Cc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000032098823 542430183 /nfs/dbraw/zinc/43/01/83/542430183.db2.gz YRANSWQWROMHIE-UHFFFAOYSA-N 1 0 314.341 2.980 50 5 DFBARO C[N@+]12CCCC[C@@H]1[C@@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000248088512 256609506 /nfs/dbraw/zinc/60/95/06/256609506.db2.gz UMWVQFMDELFMHV-SOIKWTOOSA-N 1 0 313.421 2.692 50 5 biogenic,in-vitro DFBARO CC(C)[C@@H](CNC(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000012738794 425736181 /nfs/dbraw/zinc/73/61/81/425736181.db2.gz VIGZYYGQLPLORU-OAHLLOKOSA-N 1 0 320.393 2.837 50 5 DFBARO C[C@@H]1C[N@@H+](CCCCOc2cccc([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000016488809 425785419 /nfs/dbraw/zinc/78/54/19/425785419.db2.gz CEIWJETVRNDVMY-OKILXGFUSA-N 1 0 308.378 2.863 50 5 DFBARO O=[N+]([O-])c1ccc(C[NH2+]CCN2CCc3ccccc3C2)cc1 ZINC000032809026 425839799 /nfs/dbraw/zinc/83/97/99/425839799.db2.gz DQFYUBSEHKRQST-UHFFFAOYSA-N 1 0 311.385 2.743 50 5 DFBARO Cc1cc(C(=O)NCC[NH+]2CCCCCC2)ccc1[N+](=O)[O-] ZINC000032817500 425839967 /nfs/dbraw/zinc/83/99/67/425839967.db2.gz OTOHINNMRHNYPX-UHFFFAOYSA-N 1 0 305.378 2.509 50 5 DFBARO O=[N+]([O-])c1cnn(CC[N@@H+]2CCS[C@H](c3ccccc3)C2)c1 ZINC000095963081 426378714 /nfs/dbraw/zinc/37/87/14/426378714.db2.gz CDZGQKUKLPAVPR-HNNXBMFYSA-N 1 0 318.402 2.581 50 5 DFBARO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H](O)Cc1ccccc1 ZINC000096483233 426434873 /nfs/dbraw/zinc/43/48/73/426434873.db2.gz LZFXIMYMYDEEBJ-DYVFJYSZSA-N 1 0 300.358 2.677 50 5 DFBARO CC[N+]1(C[C@H](O)COC23CC4CC(CC(C4)C2)C3)CCCC1 ZINC000017316928 288492421 /nfs/dbraw/zinc/49/24/21/288492421.db2.gz HCYKKJUJBVRMGF-NNGLDNROSA-N 1 0 308.486 2.963 50 5 DFBARO CC1(C)CC(NC(=O)c2ccccc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000005020914 181191725 /nfs/dbraw/zinc/19/17/25/181191725.db2.gz VKHUIRKXZBCVSU-UHFFFAOYSA-N 1 0 305.378 2.634 50 5 DFBARO Cc1cc(NC[C@@H](C)[S@](C)=O)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000167395964 398995320 /nfs/dbraw/zinc/99/53/20/398995320.db2.gz QTKFEFXNYUDKGZ-LADRHHBVSA-N 1 0 307.375 2.630 50 5 DFBARO C[NH+](C)[C@@H](CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000010017754 181653490 /nfs/dbraw/zinc/65/34/90/181653490.db2.gz MOQWPCZOVXAFHI-INIZCTEOSA-N 1 0 313.357 2.628 50 5 DFBARO COc1ccc(C[NH2+]Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000019721030 182138383 /nfs/dbraw/zinc/13/83/83/182138383.db2.gz UQOPJKKYEQGYQA-UHFFFAOYSA-N 1 0 302.330 2.902 50 5 DFBARO Cc1cc(OCCC[NH+]2C[C@H](C)O[C@@H](C)C2)ccc1[N+](=O)[O-] ZINC000020166863 182193837 /nfs/dbraw/zinc/19/38/37/182193837.db2.gz BZSBSMFOOFLYCY-KBPBESRZSA-N 1 0 308.378 2.781 50 5 DFBARO O=[N+]([O-])c1ccc(CC[NH+]2CCC(Cn3cccn3)CC2)cc1 ZINC000105887091 194157594 /nfs/dbraw/zinc/15/75/94/194157594.db2.gz MDKSKGWVRMEXNK-UHFFFAOYSA-N 1 0 314.389 2.746 50 5 DFBARO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1COc2ccccc2O1 ZINC000055425591 183987048 /nfs/dbraw/zinc/98/70/48/183987048.db2.gz WTVGZZNFMMZVQM-PXAZEXFGSA-N 1 0 314.341 2.913 50 5 DFBARO COc1cccc([C@@H](CNc2ccc([N+](=O)[O-])cn2)[NH+](C)C)c1 ZINC000012729877 257253991 /nfs/dbraw/zinc/25/39/91/257253991.db2.gz ZCFRIBKNTRHANR-OAHLLOKOSA-N 1 0 316.361 2.713 50 5 DFBARO COc1cccc([C@H](CNc2ccc([N+](=O)[O-])cn2)[NH+](C)C)c1 ZINC000012729881 257254021 /nfs/dbraw/zinc/25/40/21/257254021.db2.gz ZCFRIBKNTRHANR-HNNXBMFYSA-N 1 0 316.361 2.713 50 5 DFBARO O=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000052537313 425884654 /nfs/dbraw/zinc/88/46/54/425884654.db2.gz JQDOYLRIEYBXQA-UHFFFAOYSA-N 1 0 319.748 2.977 50 5 DFBARO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1COc2ccccc2O1 ZINC000055425588 425893389 /nfs/dbraw/zinc/89/33/89/425893389.db2.gz WTVGZZNFMMZVQM-SJCJKPOMSA-N 1 0 314.341 2.913 50 5 DFBARO Cc1nn2c3cc(N4CC[NH2+]CC4)ccc3nc2c2ccccc12 ZINC000004703672 425620899 /nfs/dbraw/zinc/62/08/99/425620899.db2.gz MOIWRUVMQYFUSC-UHFFFAOYSA-N 1 0 317.396 2.754 50 5 DFBARO CC(=O)c1ccc(N[C@H]2CC[N@@H+]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000047272570 425868780 /nfs/dbraw/zinc/86/87/80/425868780.db2.gz IYLJZXLNWPPNOL-LSDHHAIUSA-N 1 0 303.362 2.836 50 5 DFBARO CCOc1ccc([N+](=O)[O-])cc1CNC1CC[NH+](C2CC2)CC1 ZINC000069528685 425945742 /nfs/dbraw/zinc/94/57/42/425945742.db2.gz CDAVVJDAGHQQCK-UHFFFAOYSA-N 1 0 319.405 2.710 50 5 DFBARO CC(=O)Nc1ccc(CC[NH2+]Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000072270972 426012079 /nfs/dbraw/zinc/01/20/79/426012079.db2.gz NZOYZSYXWBJXSJ-UHFFFAOYSA-N 1 0 313.357 2.886 50 5 DFBARO C[N+]1(C[C@@H](O)COC23CC4CC(CC(C4)C2)C3)CCCCC1 ZINC000016975538 278573234 /nfs/dbraw/zinc/57/32/34/278573234.db2.gz TXIYFHSCTIFQAI-GSBYPIHSSA-N 1 0 308.486 2.963 50 5 DFBARO CC(C)C[C@H](C[NH+](C)C)NC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000032934681 279129625 /nfs/dbraw/zinc/12/96/25/279129625.db2.gz LZRCNEDYCXNUSQ-GFCCVEGCSA-N 1 0 308.382 2.693 50 5 DFBARO