smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@@H](C)NCCOCCC[NH3+])cc1[N+](=O)[O-] ZINC000600708830 342243398 /nfs/dbraw/zinc/24/33/98/342243398.db2.gz GYBALHNLRDCINM-GFCCVEGCSA-N 1 3 281.356 1.919 10 5 CDBEHO C[NH2+]CCOCCN(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000600729393 342245718 /nfs/dbraw/zinc/24/57/18/342245718.db2.gz FUUZKYYZTLLSMR-LBPRGKRZSA-N 1 3 281.356 1.824 10 5 CDBEHO NCCC[NH2+][C@@H](Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000423194842 397602438 /nfs/dbraw/zinc/60/24/38/397602438.db2.gz RUUOJTURWKABNZ-ZDUSSCGKSA-N 1 3 263.341 1.854 10 5 CDBEHO [NH3+]CCCN[C@@H](Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000423194842 397602440 /nfs/dbraw/zinc/60/24/40/397602440.db2.gz RUUOJTURWKABNZ-ZDUSSCGKSA-N 1 3 263.341 1.854 10 5 CDBEHO C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NCCC[NH3+] ZINC000423186759 397602497 /nfs/dbraw/zinc/60/24/97/397602497.db2.gz XEFYPORIGORBAG-SNVBAGLBSA-N 1 3 280.328 1.250 10 5 CDBEHO C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH2+]CCCN ZINC000423186759 397602500 /nfs/dbraw/zinc/60/25/00/397602500.db2.gz XEFYPORIGORBAG-SNVBAGLBSA-N 1 3 280.328 1.250 10 5 CDBEHO Cc1cc(NC[C@@H](C)C[NH3+])c2cc([N+](=O)[O-])ccc2n1 ZINC000420221935 280299780 /nfs/dbraw/zinc/29/97/80/280299780.db2.gz VEDAASKGYLNTFN-VIFPVBQESA-N 1 3 274.324 1.880 10 5 CDBEHO C[C@H]([NH3+])[C@H](C)N[C@H]1CCCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000423481493 374385038 /nfs/dbraw/zinc/38/50/38/374385038.db2.gz WTFOKBBEHLSSQU-BJDJZHNGSA-N 1 3 281.360 1.600 10 5 CDBEHO NCCC[NH2+]C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000817938048 695866864 /nfs/dbraw/zinc/86/68/64/695866864.db2.gz CKFVFUUFSMVHPY-UHFFFAOYSA-N 1 3 278.356 1.502 10 5 CDBEHO Cc1cc([N+](=O)[O-])ccc1C[NH2+]CC1(O)CCN(C)CC1 ZINC000273454393 192157673 /nfs/dbraw/zinc/15/76/73/192157673.db2.gz ZNYXZLDWZMWFFG-UHFFFAOYSA-N 1 3 293.367 1.450 10 5 CDBEHO C[C@@H](NCCOCCC[NH3+])c1cccc([N+](=O)[O-])c1 ZINC000600709562 342243496 /nfs/dbraw/zinc/24/34/96/342243496.db2.gz KYYYGTXIDJOFNE-LLVKDONJSA-N 1 3 267.329 1.611 10 5 CDBEHO [NH3+]CCCOCCNC/C=C/c1ccccc1[N+](=O)[O-] ZINC000600680520 342242244 /nfs/dbraw/zinc/24/22/44/342242244.db2.gz UNHGCWDEAWMWHN-ZZXKWVIFSA-N 1 3 279.340 1.563 10 5 CDBEHO COC[C@H](CCC[NH3+])N[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000423144544 392958368 /nfs/dbraw/zinc/95/83/68/392958368.db2.gz HKYLNUMHHTXWNR-AAEUAGOBSA-N 1 3 281.356 1.999 10 5 CDBEHO C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CCOCC[NH3+] ZINC000592476461 342699149 /nfs/dbraw/zinc/69/91/49/342699149.db2.gz GAPFPIDTIVRYKD-LLVKDONJSA-N 1 3 267.329 1.563 10 5 CDBEHO C[C@H]([NH3+])[C@H](C)N[C@@H]1CCCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000423481501 392964497 /nfs/dbraw/zinc/96/44/97/392964497.db2.gz WTFOKBBEHLSSQU-YFKTTZPYSA-N 1 3 281.360 1.600 10 5 CDBEHO C[C@H]1CN(CCc2ccc([N+](=O)[O-])cc2)C[C@H]1C[NH3+] ZINC000601326102 342553618 /nfs/dbraw/zinc/55/36/18/342553618.db2.gz JPPAYUFMXRNECT-WCQYABFASA-N 1 3 263.341 1.664 10 5 CDBEHO COC[C@@H](CCC[NH3+])N[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000423144545 245605412 /nfs/dbraw/zinc/60/54/12/245605412.db2.gz HKYLNUMHHTXWNR-WCQYABFASA-N 1 3 281.356 1.999 10 5 CDBEHO Cc1ccc(CNCCOCCC[NH3+])cc1[N+](=O)[O-] ZINC000600677329 342242071 /nfs/dbraw/zinc/24/20/71/342242071.db2.gz CIUCVUJROSOSLU-UHFFFAOYSA-N 1 3 267.329 1.358 10 5 CDBEHO [NH3+]Cc1ccc([N+](=O)[O-])c(OCCN2CCCCC2)c1 ZINC000050516202 527257846 /nfs/dbraw/zinc/25/78/46/527257846.db2.gz SBRWPHRXEBFVRE-UHFFFAOYSA-N 1 3 279.340 1.918 10 5 CDBEHO Cc1cc([N+](=O)[O-])ccc1CNCCOCCC[NH3+] ZINC000600679676 342242169 /nfs/dbraw/zinc/24/21/69/342242169.db2.gz NDDBOSZEHOCSIX-UHFFFAOYSA-N 1 3 267.329 1.358 10 5 CDBEHO COc1ccc(CNCCOCCC[NH3+])cc1[N+](=O)[O-] ZINC000600677577 342242000 /nfs/dbraw/zinc/24/20/00/342242000.db2.gz FXDDQHGRHRCBIX-UHFFFAOYSA-N 1 3 283.328 1.058 10 5 CDBEHO [NH3+]CCCOCCN[C@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000600712596 342243922 /nfs/dbraw/zinc/24/39/22/342243922.db2.gz YXJLRZOJPFNWKY-HNNXBMFYSA-N 1 3 293.367 1.927 10 5 CDBEHO C[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN2CCCC2)c1 ZINC000050516674 522125412 /nfs/dbraw/zinc/12/54/12/522125412.db2.gz KOEJUCHMINEOGN-UHFFFAOYSA-N 1 3 279.340 1.789 10 5 CDBEHO C[C@H](CC[NH2+]C1CC(n2cc([N+](=O)[O-])cn2)C1)N(C)C ZINC000895290997 619519673 /nfs/dbraw/zinc/51/96/73/619519673.db2.gz XJQWCQSFUIRIGC-VOMCLLRMSA-N 1 3 281.360 1.425 10 5 CDBEHO Cc1cc([N+](=O)[O-])ccc1CNCCOCC[NH+](C)C ZINC000349240653 154072773 /nfs/dbraw/zinc/07/27/73/154072773.db2.gz IAEYFOWJJPKAES-UHFFFAOYSA-N 1 3 281.356 1.571 10 5 CDBEHO C[N@@H+]1CCC[C@@H](CNCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000044536064 175198372 /nfs/dbraw/zinc/19/83/72/175198372.db2.gz IFPKHMBFCCYBOZ-ZDUSSCGKSA-N 1 3 293.367 1.905 10 5 CDBEHO C[N@H+]1CCC[C@@H](CNCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000044536064 175198373 /nfs/dbraw/zinc/19/83/73/175198373.db2.gz IFPKHMBFCCYBOZ-ZDUSSCGKSA-N 1 3 293.367 1.905 10 5 CDBEHO C[NH2+]CCOCCN[C@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000600712317 342243783 /nfs/dbraw/zinc/24/37/83/342243783.db2.gz WXMNOCRHNKFTAM-HNNXBMFYSA-N 1 3 293.367 1.798 10 5 CDBEHO NCCC[NH2+][C@H]1CCCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000423179040 374370891 /nfs/dbraw/zinc/37/08/91/374370891.db2.gz CTCKSOYSPLBXHM-QWRGUYRKSA-N 1 3 267.333 1.213 10 5 CDBEHO NCCC[NH2+][C@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000423179041 295231778 /nfs/dbraw/zinc/23/17/78/295231778.db2.gz CTCKSOYSPLBXHM-WDEREUQCSA-N 1 3 267.333 1.213 10 5 CDBEHO Cc1cc([N+](=O)[O-])ccc1CN1CCC(O)(C[NH3+])CC1 ZINC000415141052 391261636 /nfs/dbraw/zinc/26/16/36/391261636.db2.gz MEYSWJIORLVNHU-UHFFFAOYSA-N 1 3 279.340 1.189 10 5 CDBEHO COC[C@H](CCC[NH3+])NCc1ccc([N+](=O)[O-])cc1 ZINC000234794369 140231988 /nfs/dbraw/zinc/23/19/88/140231988.db2.gz POCCENBBNSMZGO-LBPRGKRZSA-N 1 3 267.329 1.438 10 5 CDBEHO CC[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN(C)C)c1 ZINC000050517036 520001898 /nfs/dbraw/zinc/00/18/98/520001898.db2.gz IVOMIOHWGUNTRE-UHFFFAOYSA-N 1 3 267.329 1.645 10 5 CDBEHO NCc1ccc(OCCC[NH+]2CCCC2)c([N+](=O)[O-])c1 ZINC000049331770 527255868 /nfs/dbraw/zinc/25/58/68/527255868.db2.gz NGPUFQDZPJJMCQ-UHFFFAOYSA-N 1 3 279.340 1.918 10 5 CDBEHO O=[N+]([O-])c1cnc2c(c1)CN(CC[C@H]1CC[NH2+]C1)CC2 ZINC000420373726 285184194 /nfs/dbraw/zinc/18/41/94/285184194.db2.gz MYMZGSUKMOZKNS-LLVKDONJSA-N 1 3 276.340 1.348 10 5 CDBEHO C[C@@H]1CN(CCc2ccc([N+](=O)[O-])cc2)C[C@@H]1C[NH3+] ZINC000601326103 342553711 /nfs/dbraw/zinc/55/37/11/342553711.db2.gz JPPAYUFMXRNECT-YPMHNXCESA-N 1 3 263.341 1.664 10 5 CDBEHO C[NH+](C)CCCNCCc1ccccc1[N+](=O)[O-] ZINC000062726205 524057160 /nfs/dbraw/zinc/05/71/60/524057160.db2.gz FCCWZMCZLHDTSW-UHFFFAOYSA-N 1 3 251.330 1.679 10 5 CDBEHO [NH3+]CC1CCN(CCc2ccccc2[N+](=O)[O-])CC1 ZINC000062727103 527166185 /nfs/dbraw/zinc/16/61/85/527166185.db2.gz QIHFHPKKJDUBCX-UHFFFAOYSA-N 1 3 263.341 1.808 10 5 CDBEHO C[C@@H]1C[NH2+]C[C@H]1CN1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC000903456021 626002465 /nfs/dbraw/zinc/00/24/65/626002465.db2.gz CGDNZHQJXUUBKE-NEPJUHHUSA-N 1 3 293.371 1.284 10 5 CDBEHO C[C@H](NCCOCCC[NH3+])c1ccc([N+](=O)[O-])cc1 ZINC000600709346 342243488 /nfs/dbraw/zinc/24/34/88/342243488.db2.gz JNJBVAFUTQYKPK-NSHDSACASA-N 1 3 267.329 1.611 10 5 CDBEHO CC(C)(C[NH+]1CCCC1)NCCn1ccc([N+](=O)[O-])n1 ZINC000452100038 391016946 /nfs/dbraw/zinc/01/69/46/391016946.db2.gz YMFOFTCVVKAKGG-UHFFFAOYSA-N 1 3 281.360 1.255 10 5 CDBEHO C[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN(C)C)c1 ZINC000050516896 522125328 /nfs/dbraw/zinc/12/53/28/522125328.db2.gz ZUNVCAOGWXPOOI-UHFFFAOYSA-N 1 3 253.302 1.255 10 5 CDBEHO [NH3+]CCCOCCNCc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000863650730 753759684 /nfs/dbraw/zinc/75/96/84/753759684.db2.gz ZFKZIRIAYMNKNL-UHFFFAOYSA-N 1 3 287.747 1.703 10 5 CDBEHO C[NH+]1CCC(CNCc2ccc([N+](=O)[O-])o2)CC1 ZINC000044516481 175190489 /nfs/dbraw/zinc/19/04/89/175190489.db2.gz ULUPJLGTOLERPT-UHFFFAOYSA-N 1 3 253.302 1.619 10 5 CDBEHO COC[C@@H](CCC[NH3+])NCc1cc([N+](=O)[O-])ccc1OC ZINC000422708573 536596605 /nfs/dbraw/zinc/59/66/05/536596605.db2.gz BZQUSAVZTLJXGO-GFCCVEGCSA-N 1 3 297.355 1.447 10 5 CDBEHO C[C@H]([NH3+])[C@H](C)N[C@@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000423481500 374385544 /nfs/dbraw/zinc/38/55/44/374385544.db2.gz WTFOKBBEHLSSQU-NNYUYHANSA-N 1 3 281.360 1.600 10 5 CDBEHO COC[C@H](CCC[NH3+])NCc1ccccc1[N+](=O)[O-] ZINC000234795720 274048425 /nfs/dbraw/zinc/04/84/25/274048425.db2.gz YCBZFRUYWBTWOX-LBPRGKRZSA-N 1 3 267.329 1.438 10 5 CDBEHO C[C@H](CCc1ccccc1[N+](=O)[O-])[NH2+]CCCN ZINC000437774256 391644709 /nfs/dbraw/zinc/64/47/09/391644709.db2.gz LSJOMOXHPAKISZ-LLVKDONJSA-N 1 3 251.330 1.854 10 5 CDBEHO C[C@H](CCc1ccccc1[N+](=O)[O-])NCCC[NH3+] ZINC000437774256 391644714 /nfs/dbraw/zinc/64/47/14/391644714.db2.gz LSJOMOXHPAKISZ-LLVKDONJSA-N 1 3 251.330 1.854 10 5 CDBEHO NCCC[NH2+][C@H](Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000423194841 397602432 /nfs/dbraw/zinc/60/24/32/397602432.db2.gz RUUOJTURWKABNZ-CYBMUJFWSA-N 1 3 263.341 1.854 10 5 CDBEHO [NH3+]CCCN[C@H](Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000423194841 397602434 /nfs/dbraw/zinc/60/24/34/397602434.db2.gz RUUOJTURWKABNZ-CYBMUJFWSA-N 1 3 263.341 1.854 10 5 CDBEHO COC[C@@H](CCC[NH3+])N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000234751106 140230849 /nfs/dbraw/zinc/23/08/49/140230849.db2.gz SKUPFVKJSUUGGM-DGCLKSJQSA-N 1 3 281.356 1.999 10 5 CDBEHO C[NH+](C)CC1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)CC1 ZINC000050815608 524049943 /nfs/dbraw/zinc/04/99/43/524049943.db2.gz ASMGCRVZMONKDW-UHFFFAOYSA-N 1 3 292.383 1.951 10 5 CDBEHO CN(C)CCC[N@H+](C)CCNc1cc(N)ccc1[N+](=O)[O-] ZINC000853800086 819883437 /nfs/dbraw/zinc/88/34/37/819883437.db2.gz YYPLVDJDJVIDQM-UHFFFAOYSA-N 1 3 295.387 1.472 10 5 CDBEHO CN(C)CCC[N@@H+](C)CCNc1cc(N)ccc1[N+](=O)[O-] ZINC000853800086 819883438 /nfs/dbraw/zinc/88/34/38/819883438.db2.gz YYPLVDJDJVIDQM-UHFFFAOYSA-N 1 3 295.387 1.472 10 5 CDBEHO COC[C@@H](CCC[NH3+])NCc1ccccc1[N+](=O)[O-] ZINC000234732427 536596446 /nfs/dbraw/zinc/59/64/46/536596446.db2.gz YCBZFRUYWBTWOX-GFCCVEGCSA-N 1 3 267.329 1.438 10 5 CDBEHO COC[C@H](CCC[NH3+])N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000234697135 140231172 /nfs/dbraw/zinc/23/11/72/140231172.db2.gz SKUPFVKJSUUGGM-YPMHNXCESA-N 1 3 281.356 1.999 10 5 CDBEHO C[C@H](NCCOCCC[NH3+])c1cccc([N+](=O)[O-])c1 ZINC000600709563 342243509 /nfs/dbraw/zinc/24/35/09/342243509.db2.gz KYYYGTXIDJOFNE-NSHDSACASA-N 1 3 267.329 1.611 10 5 CDBEHO C[NH2+]CCOCCN(C)C/C=C\c1ccccc1[N+](=O)[O-] ZINC000600772481 342248972 /nfs/dbraw/zinc/24/89/72/342248972.db2.gz CXLRFFXPEKQECW-ALCCZGGFSA-N 1 3 293.367 1.776 10 5 CDBEHO C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NCCC[NH3+] ZINC000423186758 397602453 /nfs/dbraw/zinc/60/24/53/397602453.db2.gz XEFYPORIGORBAG-JTQLQIEISA-N 1 3 280.328 1.250 10 5 CDBEHO C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH2+]CCCN ZINC000423186758 397602456 /nfs/dbraw/zinc/60/24/56/397602456.db2.gz XEFYPORIGORBAG-JTQLQIEISA-N 1 3 280.328 1.250 10 5 CDBEHO C[N@@H+]1CCC[C@H](CNCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000044536062 175198417 /nfs/dbraw/zinc/19/84/17/175198417.db2.gz IFPKHMBFCCYBOZ-CYBMUJFWSA-N 1 3 293.367 1.905 10 5 CDBEHO C[N@H+]1CCC[C@H](CNCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000044536062 175198418 /nfs/dbraw/zinc/19/84/18/175198418.db2.gz IFPKHMBFCCYBOZ-CYBMUJFWSA-N 1 3 293.367 1.905 10 5 CDBEHO C[NH2+]CCOCCN[C@@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000600712318 342243812 /nfs/dbraw/zinc/24/38/12/342243812.db2.gz WXMNOCRHNKFTAM-OAHLLOKOSA-N 1 3 293.367 1.798 10 5 CDBEHO CC[C@H](NCCOCC[NH2+]C)c1cccc([N+](=O)[O-])c1 ZINC000600710804 342243621 /nfs/dbraw/zinc/24/36/21/342243621.db2.gz PKFITBFQWXRMNF-AWEZNQCLSA-N 1 3 281.356 1.872 10 5 CDBEHO COC[C@@H](CCC[NH3+])N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000234741383 140230127 /nfs/dbraw/zinc/23/01/27/140230127.db2.gz SKUPFVKJSUUGGM-WCQYABFASA-N 1 3 281.356 1.999 10 5 CDBEHO O=[N+]([O-])c1ccc(CCN[C@@H]2CCC[NH2+]CC2)cc1 ZINC000129175646 358278727 /nfs/dbraw/zinc/27/87/27/358278727.db2.gz ZAATWVRCCMOEMO-CYBMUJFWSA-N 1 3 263.341 1.869 10 5 CDBEHO C[C@@H](NCCOCCC[NH3+])c1ccc([N+](=O)[O-])cc1 ZINC000600709341 342243380 /nfs/dbraw/zinc/24/33/80/342243380.db2.gz JNJBVAFUTQYKPK-LLVKDONJSA-N 1 3 267.329 1.611 10 5 CDBEHO C[N@@H+]1CC[C@H](NCCn2cc([N+](=O)[O-])cn2)CC1(C)C ZINC000598968172 343931360 /nfs/dbraw/zinc/93/13/60/343931360.db2.gz UPCQUFSXUWETRF-NSHDSACASA-N 1 3 281.360 1.254 10 5 CDBEHO C[N@H+]1CC[C@H](NCCn2cc([N+](=O)[O-])cn2)CC1(C)C ZINC000598968172 343931363 /nfs/dbraw/zinc/93/13/63/343931363.db2.gz UPCQUFSXUWETRF-NSHDSACASA-N 1 3 281.360 1.254 10 5 CDBEHO C[C@H](NCCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[NH2+]C1 ZINC000400463115 279472331 /nfs/dbraw/zinc/47/23/31/279472331.db2.gz SDGKZHMGAYDFOY-AAEUAGOBSA-N 1 3 263.341 1.725 10 5 CDBEHO C[N@@H+]1CC[C@@H](CNCCc2ccccc2[N+](=O)[O-])C1 ZINC000062726322 523962617 /nfs/dbraw/zinc/96/26/17/523962617.db2.gz WJQLZNOEHDADMQ-LBPRGKRZSA-N 1 3 263.341 1.679 10 5 CDBEHO C[N@H+]1CC[C@@H](CNCCc2ccccc2[N+](=O)[O-])C1 ZINC000062726322 523962622 /nfs/dbraw/zinc/96/26/22/523962622.db2.gz WJQLZNOEHDADMQ-LBPRGKRZSA-N 1 3 263.341 1.679 10 5 CDBEHO C[C@H](NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CC[NH2+]C1 ZINC000400463117 373740063 /nfs/dbraw/zinc/74/00/63/373740063.db2.gz SDGKZHMGAYDFOY-WCQYABFASA-N 1 3 263.341 1.725 10 5 CDBEHO CNCc1cc([N+](=O)[O-])ccc1OCC[NH+](C)C ZINC000035414658 172188317 /nfs/dbraw/zinc/18/83/17/172188317.db2.gz JPOUVVHFXYKQIK-UHFFFAOYSA-N 1 3 253.302 1.255 10 5 CDBEHO [NH3+]CC1(CCNCc2ccc([N+](=O)[O-])cc2F)CC1 ZINC000593314833 342787715 /nfs/dbraw/zinc/78/77/15/342787715.db2.gz FXAFIGLLPTVQKW-UHFFFAOYSA-N 1 3 267.304 1.953 10 5 CDBEHO [NH3+]CCCCCCN1CCc2ncc([N+](=O)[O-])cc2C1 ZINC000846221519 723761957 /nfs/dbraw/zinc/76/19/57/723761957.db2.gz ZQALNEVTSONLIE-UHFFFAOYSA-N 1 3 278.356 1.867 10 5 CDBEHO [NH3+]CCCOCCNC/C=C\c1ccccc1[N+](=O)[O-] ZINC000600680517 342242128 /nfs/dbraw/zinc/24/21/28/342242128.db2.gz UNHGCWDEAWMWHN-UTCJRWHESA-N 1 3 279.340 1.563 10 5 CDBEHO [NH3+]Cc1ccc([N+](=O)[O-])c(OCCN2CCCC2)c1 ZINC000050516185 527257359 /nfs/dbraw/zinc/25/73/59/527257359.db2.gz GGCIFDZBAYXFJP-UHFFFAOYSA-N 1 3 265.313 1.528 10 5 CDBEHO O=[N+]([O-])c1cnc2c(c1)CN(CC[C@@H]1CCC[NH2+]C1)CC2 ZINC000420375019 285184295 /nfs/dbraw/zinc/18/42/95/285184295.db2.gz OQWPBVOXAPGVHE-LBPRGKRZSA-N 1 3 290.367 1.738 10 5 CDBEHO CN(C)CCC[N@H+](C)CCNc1ccccc1[N+](=O)[O-] ZINC000596424769 343311394 /nfs/dbraw/zinc/31/13/94/343311394.db2.gz LGJBLNQONMFRSV-UHFFFAOYSA-N 1 3 280.372 1.890 10 5 CDBEHO CN(C)CCC[N@@H+](C)CCNc1ccccc1[N+](=O)[O-] ZINC000596424769 343311395 /nfs/dbraw/zinc/31/13/95/343311395.db2.gz LGJBLNQONMFRSV-UHFFFAOYSA-N 1 3 280.372 1.890 10 5 CDBEHO O=[N+]([O-])c1cnc2c(c1)CN(CC[C@@H]1CC[NH2+]C1)CC2 ZINC000420373729 285184221 /nfs/dbraw/zinc/18/42/21/285184221.db2.gz MYMZGSUKMOZKNS-NSHDSACASA-N 1 3 276.340 1.348 10 5 CDBEHO COCCNCc1ccc(OCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000062730708 523952838 /nfs/dbraw/zinc/95/28/38/523952838.db2.gz VQLWQYNLBBXCEU-UHFFFAOYSA-N 1 3 297.355 1.271 10 5 CDBEHO C[NH2+]CCC1CCN(CCn2c(C)ncc2[N+](=O)[O-])CC1 ZINC000070189695 521985548 /nfs/dbraw/zinc/98/55/48/521985548.db2.gz DRTTTXUYMXIBMX-UHFFFAOYSA-N 1 3 295.387 1.421 10 5 CDBEHO NC1(C[NH2+]C/C=C\c2ccccc2[N+](=O)[O-])CCOCC1 ZINC000600679076 342242092 /nfs/dbraw/zinc/24/20/92/342242092.db2.gz YZLFLTRPOMTJHV-HYXAFXHYSA-N 1 3 291.351 1.706 10 5 CDBEHO C[C@@H](NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CC[NH2+]C1 ZINC000400463116 278348834 /nfs/dbraw/zinc/34/88/34/278348834.db2.gz SDGKZHMGAYDFOY-DGCLKSJQSA-N 1 3 263.341 1.725 10 5 CDBEHO Cc1cc([N+](=O)[O-])cnc1NCC[N@@H+](C)CCCN(C)C ZINC000596425146 343312097 /nfs/dbraw/zinc/31/20/97/343312097.db2.gz MSQFSTVJPCAJMH-UHFFFAOYSA-N 1 3 295.387 1.016 10 5 CDBEHO Cc1cc([N+](=O)[O-])cnc1NCC[N@H+](C)CCCN(C)C ZINC000596425146 343312100 /nfs/dbraw/zinc/31/21/00/343312100.db2.gz MSQFSTVJPCAJMH-UHFFFAOYSA-N 1 3 295.387 1.016 10 5 CDBEHO NC1(C[NH2+]C/C=C/c2ccccc2[N+](=O)[O-])CCOCC1 ZINC000600679074 342241998 /nfs/dbraw/zinc/24/19/98/342241998.db2.gz YZLFLTRPOMTJHV-HWKANZROSA-N 1 3 291.351 1.706 10 5 CDBEHO C[NH2+]CCOCCN[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000600710338 342243623 /nfs/dbraw/zinc/24/36/23/342243623.db2.gz NHIZGWNYEWDECX-NSHDSACASA-N 1 3 267.329 1.481 10 5 CDBEHO Cc1c([C@@H](C)NCCOCCC[NH3+])cccc1[N+](=O)[O-] ZINC000600712083 342243883 /nfs/dbraw/zinc/24/38/83/342243883.db2.gz WAFODTGPXXTZGQ-GFCCVEGCSA-N 1 3 281.356 1.919 10 5 CDBEHO COC[C@H](CCC[NH3+])NCc1cccc([N+](=O)[O-])c1C ZINC000234795156 140231505 /nfs/dbraw/zinc/23/15/05/140231505.db2.gz NHRGFDCBIKERTR-ZDUSSCGKSA-N 1 3 281.356 1.747 10 5 CDBEHO Cc1cc(NC[C@H](C)C[NH3+])c2cc([N+](=O)[O-])ccc2n1 ZINC000420221934 280299893 /nfs/dbraw/zinc/29/98/93/280299893.db2.gz VEDAASKGYLNTFN-SECBINFHSA-N 1 3 274.324 1.880 10 5 CDBEHO COC[C@@H](CCC[NH3+])NCc1ccc(OC)c([N+](=O)[O-])c1 ZINC000422937851 374364173 /nfs/dbraw/zinc/36/41/73/374364173.db2.gz CXAXQCZXYMPJME-GFCCVEGCSA-N 1 3 297.355 1.447 10 5 CDBEHO Cc1cc([N+](=O)[O-])ccc1CNCCCN1CC[NH2+]CC1 ZINC000414780164 241383142 /nfs/dbraw/zinc/38/31/42/241383142.db2.gz KTHOEVDSJULVNB-UHFFFAOYSA-N 1 3 292.383 1.288 10 5 CDBEHO NCCC[NH2+][C@@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000423179038 374370112 /nfs/dbraw/zinc/37/01/12/374370112.db2.gz CTCKSOYSPLBXHM-GHMZBOCLSA-N 1 3 267.333 1.213 10 5 CDBEHO C[NH2+]CCOCCN[C@@H](C)c1cccc([N+](=O)[O-])c1C ZINC000600709868 342243580 /nfs/dbraw/zinc/24/35/80/342243580.db2.gz KGLVOVHDFYTBSX-LBPRGKRZSA-N 1 3 281.356 1.790 10 5 CDBEHO COCCNCc1ccc([N+](=O)[O-])c(OCC[NH+](C)C)c1 ZINC000062733357 523952893 /nfs/dbraw/zinc/95/28/93/523952893.db2.gz AQKGYMCWWGUGOG-UHFFFAOYSA-N 1 3 297.355 1.271 10 5 CDBEHO C[NH2+]CCOCCN[C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000600709853 342243586 /nfs/dbraw/zinc/24/35/86/342243586.db2.gz KGLVOVHDFYTBSX-GFCCVEGCSA-N 1 3 281.356 1.790 10 5 CDBEHO C[NH2+]CCOCCN[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000600712258 342243900 /nfs/dbraw/zinc/24/39/00/342243900.db2.gz VIWRCIIIPYFNJI-NSHDSACASA-N 1 3 267.329 1.481 10 5 CDBEHO COC[C@H](CCC[NH3+])NCc1cc([N+](=O)[O-])ccc1OC ZINC000422708611 245165415 /nfs/dbraw/zinc/16/54/15/245165415.db2.gz BZQUSAVZTLJXGO-LBPRGKRZSA-N 1 3 297.355 1.447 10 5 CDBEHO NCc1cc([N+](=O)[O-])ccc1OCCC[NH+]1CCCC1 ZINC000049331970 527250821 /nfs/dbraw/zinc/25/08/21/527250821.db2.gz LBTJCHWFXDMDCP-UHFFFAOYSA-N 1 3 279.340 1.918 10 5 CDBEHO C[C@H]([NH3+])[C@H](C)N[C@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000423481498 374384896 /nfs/dbraw/zinc/38/48/96/374384896.db2.gz WTFOKBBEHLSSQU-FIQHERPVSA-N 1 3 281.360 1.600 10 5 CDBEHO C[C@@H](NCCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[NH2+]C1 ZINC000400463118 373739747 /nfs/dbraw/zinc/73/97/47/373739747.db2.gz SDGKZHMGAYDFOY-YPMHNXCESA-N 1 3 263.341 1.725 10 5 CDBEHO C[C@H]1CN(CCc2ccc([N+](=O)[O-])cc2)C[C@@H]1C[NH3+] ZINC000601326100 342553621 /nfs/dbraw/zinc/55/36/21/342553621.db2.gz JPPAYUFMXRNECT-AAEUAGOBSA-N 1 3 263.341 1.664 10 5 CDBEHO C[C@@H]1CN(CCc2ccc([N+](=O)[O-])cc2)C[C@H]1C[NH3+] ZINC000601326101 342553627 /nfs/dbraw/zinc/55/36/27/342553627.db2.gz JPPAYUFMXRNECT-DGCLKSJQSA-N 1 3 263.341 1.664 10 5 CDBEHO C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCOCC[NH3+] ZINC000592476463 342699139 /nfs/dbraw/zinc/69/91/39/342699139.db2.gz GAPFPIDTIVRYKD-NSHDSACASA-N 1 3 267.329 1.563 10 5 CDBEHO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NCCC[NH3+] ZINC000437783278 370334857 /nfs/dbraw/zinc/33/48/57/370334857.db2.gz ZKIFDQMQRLIBCN-SNVBAGLBSA-N 1 3 280.328 1.250 10 5 CDBEHO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+]CCCN ZINC000437783278 370334862 /nfs/dbraw/zinc/33/48/62/370334862.db2.gz ZKIFDQMQRLIBCN-SNVBAGLBSA-N 1 3 280.328 1.250 10 5 CDBEHO C[N@@H+]1CC[C@H](CNCCc2ccccc2[N+](=O)[O-])C1 ZINC000062726321 523980975 /nfs/dbraw/zinc/98/09/75/523980975.db2.gz WJQLZNOEHDADMQ-GFCCVEGCSA-N 1 3 263.341 1.679 10 5 CDBEHO C[N@H+]1CC[C@H](CNCCc2ccccc2[N+](=O)[O-])C1 ZINC000062726321 523980977 /nfs/dbraw/zinc/98/09/77/523980977.db2.gz WJQLZNOEHDADMQ-GFCCVEGCSA-N 1 3 263.341 1.679 10 5 CDBEHO C[NH2+]CCOCCN[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000600710331 342243529 /nfs/dbraw/zinc/24/35/29/342243529.db2.gz NHIZGWNYEWDECX-LLVKDONJSA-N 1 3 267.329 1.481 10 5 CDBEHO C[NH2+]CCOCCN(C)C/C=C/c1ccccc1[N+](=O)[O-] ZINC000600772482 342248986 /nfs/dbraw/zinc/24/89/86/342248986.db2.gz CXLRFFXPEKQECW-FNORWQNLSA-N 1 3 293.367 1.776 10 5 CDBEHO Cc1ccc([C@H](C)NCCOCCC[NH3+])cc1[N+](=O)[O-] ZINC000600708831 342243383 /nfs/dbraw/zinc/24/33/83/342243383.db2.gz GYBALHNLRDCINM-LBPRGKRZSA-N 1 3 281.356 1.919 10 5 CDBEHO CN(C)CCC[N@H+](C)CCNc1ccc(N)cc1[N+](=O)[O-] ZINC000853799995 736437488 /nfs/dbraw/zinc/43/74/88/736437488.db2.gz WRIUPLKMCQMUMP-UHFFFAOYSA-N 1 3 295.387 1.472 10 5 CDBEHO CN(C)CCC[N@@H+](C)CCNc1ccc(N)cc1[N+](=O)[O-] ZINC000853799995 736437491 /nfs/dbraw/zinc/43/74/91/736437491.db2.gz WRIUPLKMCQMUMP-UHFFFAOYSA-N 1 3 295.387 1.472 10 5 CDBEHO CC[C@@H](NCCOCC[NH2+]C)c1cccc([N+](=O)[O-])c1 ZINC000600710805 342243709 /nfs/dbraw/zinc/24/37/09/342243709.db2.gz PKFITBFQWXRMNF-CQSZACIVSA-N 1 3 281.356 1.872 10 5 CDBEHO C[C@@H](CCc1ccccc1[N+](=O)[O-])[NH2+]CCCN ZINC000437774259 391644614 /nfs/dbraw/zinc/64/46/14/391644614.db2.gz LSJOMOXHPAKISZ-NSHDSACASA-N 1 3 251.330 1.854 10 5 CDBEHO C[C@@H](CCc1ccccc1[N+](=O)[O-])NCCC[NH3+] ZINC000437774259 391644615 /nfs/dbraw/zinc/64/46/15/391644615.db2.gz LSJOMOXHPAKISZ-NSHDSACASA-N 1 3 251.330 1.854 10 5 CDBEHO [NH3+]CC1(CCNCc2csc([N+](=O)[O-])c2)CC1 ZINC000593315625 342787875 /nfs/dbraw/zinc/78/78/75/342787875.db2.gz JIFPWPWGCNOMDY-UHFFFAOYSA-N 1 3 255.343 1.875 10 5 CDBEHO [NH3+]CCCOCCN[C@@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000600712597 342243852 /nfs/dbraw/zinc/24/38/52/342243852.db2.gz YXJLRZOJPFNWKY-OAHLLOKOSA-N 1 3 293.367 1.927 10 5 CDBEHO C[NH2+]CCOCCN[C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000600712257 342243889 /nfs/dbraw/zinc/24/38/89/342243889.db2.gz VIWRCIIIPYFNJI-LLVKDONJSA-N 1 3 267.329 1.481 10 5 CDBEHO CN(C)CCC[N@H+](C)CCNc1ccc([N+](=O)[O-])nc1 ZINC000596423729 343311459 /nfs/dbraw/zinc/31/14/59/343311459.db2.gz AVKUJIXVXURIAS-UHFFFAOYSA-N 1 3 281.360 1.285 10 5 CDBEHO CN(C)CCC[N@@H+](C)CCNc1ccc([N+](=O)[O-])nc1 ZINC000596423729 343311462 /nfs/dbraw/zinc/31/14/62/343311462.db2.gz AVKUJIXVXURIAS-UHFFFAOYSA-N 1 3 281.360 1.285 10 5 CDBEHO C[C@@H](CC[NH2+]C1CC(n2cc([N+](=O)[O-])cn2)C1)N(C)C ZINC000895290976 619520194 /nfs/dbraw/zinc/52/01/94/619520194.db2.gz XJQWCQSFUIRIGC-UNXYVOJBSA-N 1 3 281.360 1.425 10 5 CDBEHO COC[C@@H](CCC[NH3+])NCc1ccc([N+](=O)[O-])cc1 ZINC000234730607 536595993 /nfs/dbraw/zinc/59/59/93/536595993.db2.gz POCCENBBNSMZGO-GFCCVEGCSA-N 1 3 267.329 1.438 10 5 CDBEHO CN(C)CCC[N@H+](C)CCNc1ccc([N+](=O)[O-])cc1 ZINC000596424759 343311514 /nfs/dbraw/zinc/31/15/14/343311514.db2.gz LGGCUONTFSLYIH-UHFFFAOYSA-N 1 3 280.372 1.890 10 5 CDBEHO CN(C)CCC[N@@H+](C)CCNc1ccc([N+](=O)[O-])cc1 ZINC000596424759 343311517 /nfs/dbraw/zinc/31/15/17/343311517.db2.gz LGGCUONTFSLYIH-UHFFFAOYSA-N 1 3 280.372 1.890 10 5 CDBEHO C[N@@H+]1CC[C@@H](NCCn2cc([N+](=O)[O-])cn2)CC1(C)C ZINC000598968168 343931276 /nfs/dbraw/zinc/93/12/76/343931276.db2.gz UPCQUFSXUWETRF-LLVKDONJSA-N 1 3 281.360 1.254 10 5 CDBEHO C[N@H+]1CC[C@@H](NCCn2cc([N+](=O)[O-])cn2)CC1(C)C ZINC000598968168 343931278 /nfs/dbraw/zinc/93/12/78/343931278.db2.gz UPCQUFSXUWETRF-LLVKDONJSA-N 1 3 281.360 1.254 10 5 CDBEHO NCCC[NH2+][C@@H]1CCCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000423179039 295231530 /nfs/dbraw/zinc/23/15/30/295231530.db2.gz CTCKSOYSPLBXHM-MNOVXSKESA-N 1 3 267.333 1.213 10 5 CDBEHO O=[N+]([O-])c1cnc2c(c1)CN(CC[C@H]1CCC[NH2+]C1)CC2 ZINC000420375017 285184233 /nfs/dbraw/zinc/18/42/33/285184233.db2.gz OQWPBVOXAPGVHE-GFCCVEGCSA-N 1 3 290.367 1.738 10 5 CDBEHO O=[N+]([O-])c1ccc(CCN[C@H]2CCC[NH2+]CC2)cc1 ZINC000129175849 362533745 /nfs/dbraw/zinc/53/37/45/362533745.db2.gz ZAATWVRCCMOEMO-ZDUSSCGKSA-N 1 3 263.341 1.869 10 5 CDBEHO COC[C@H](CCC[NH3+])N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000234803048 140231366 /nfs/dbraw/zinc/23/13/66/140231366.db2.gz SKUPFVKJSUUGGM-AAEUAGOBSA-N 1 3 281.356 1.999 10 5 CDBEHO CCNCc1cc([N+](=O)[O-])ccc1OCC[NH+](C)C ZINC000035414709 172188788 /nfs/dbraw/zinc/18/87/88/172188788.db2.gz SQXPKDBOSAGYLT-UHFFFAOYSA-N 1 3 267.329 1.645 10 5 CDBEHO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NCCC[NH3+] ZINC000437783276 274206584 /nfs/dbraw/zinc/20/65/84/274206584.db2.gz ZKIFDQMQRLIBCN-JTQLQIEISA-N 1 3 280.328 1.250 10 5 CDBEHO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+]CCCN ZINC000437783276 274206586 /nfs/dbraw/zinc/20/65/86/274206586.db2.gz ZKIFDQMQRLIBCN-JTQLQIEISA-N 1 3 280.328 1.250 10 5 CDBEHO COC[C@@H](CCC[NH3+])NCc1cccc([N+](=O)[O-])c1C ZINC000234731684 536596392 /nfs/dbraw/zinc/59/63/92/536596392.db2.gz NHRGFDCBIKERTR-CYBMUJFWSA-N 1 3 281.356 1.747 10 5 CDBEHO [NH3+]CCCOCCNCc1ccc([N+](=O)[O-])cc1 ZINC000600679693 342242193 /nfs/dbraw/zinc/24/21/93/342242193.db2.gz NOEJGOQCPITZKU-UHFFFAOYSA-N 1 3 253.302 1.050 10 5 CDBEHO C[NH2+]CCOCCN[C@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000600710384 342243680 /nfs/dbraw/zinc/24/36/80/342243680.db2.gz OASIDHUIMYGRIE-GFCCVEGCSA-N 1 3 281.356 1.790 10 5 CDBEHO COC[C@H](CCC[NH3+])NCc1ccc(OC)c([N+](=O)[O-])c1 ZINC000422937852 374364779 /nfs/dbraw/zinc/36/47/79/374364779.db2.gz CXAXQCZXYMPJME-LBPRGKRZSA-N 1 3 297.355 1.447 10 5 CDBEHO C[NH2+]CCOCCN[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000600710385 342243656 /nfs/dbraw/zinc/24/36/56/342243656.db2.gz OASIDHUIMYGRIE-LBPRGKRZSA-N 1 3 281.356 1.790 10 5 CDBEHO Cc1c([C@H](C)NCCOCCC[NH3+])cccc1[N+](=O)[O-] ZINC000600712085 342243864 /nfs/dbraw/zinc/24/38/64/342243864.db2.gz WAFODTGPXXTZGQ-LBPRGKRZSA-N 1 3 281.356 1.919 10 5 CDBEHO C[NH2+]CCOCCN(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000600729392 342245670 /nfs/dbraw/zinc/24/56/70/342245670.db2.gz FUUZKYYZTLLSMR-GFCCVEGCSA-N 1 3 281.356 1.824 10 5 CDBEHO