smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc(C(C)C)[nH+]1 ZINC000015032454 132461036 /nfs/dbraw/zinc/46/10/36/132461036.db2.gz CNEIUYIBZXGANY-UHFFFAOYSA-N 1 2 412.494 2.886 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000248118999 559264204 /nfs/dbraw/zinc/26/42/04/559264204.db2.gz QWNBLHFUXGLTON-LEAZDLGRSA-N 1 2 419.437 2.738 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000248118999 559264205 /nfs/dbraw/zinc/26/42/05/559264205.db2.gz QWNBLHFUXGLTON-LEAZDLGRSA-N 1 2 419.437 2.738 50 5 HFBALO CCN1C(=O)[C@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000033892624 559289141 /nfs/dbraw/zinc/28/91/41/559289141.db2.gz LFBANCJFDNIJKX-FYQPLNBISA-N 1 2 417.421 2.808 50 5 biogenic HFBALO CCN1C(=O)[C@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000033892624 559289142 /nfs/dbraw/zinc/28/91/42/559289142.db2.gz LFBANCJFDNIJKX-FYQPLNBISA-N 1 2 417.421 2.808 50 5 biogenic HFBALO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)cc1 ZINC000024496277 560840389 /nfs/dbraw/zinc/84/03/89/560840389.db2.gz YSQPWGLSSFSOQB-UHFFFAOYSA-N 1 2 412.471 2.650 50 5 HFBALO O=[N+]([O-])c1ccc2[nH]cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000020491948 568614713 /nfs/dbraw/zinc/61/47/13/568614713.db2.gz UHGHXIRNWQXJSJ-UHFFFAOYSA-N 1 2 400.460 2.583 50 5 HFBALO COc1cc(OC)c(OC)cc1CN1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000000865098 568713626 /nfs/dbraw/zinc/71/36/26/568713626.db2.gz LSJMKEUDMLLNFC-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1ccc(OCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000012773085 568952593 /nfs/dbraw/zinc/95/25/93/568952593.db2.gz WZPYVJQDMBTXRB-UHFFFAOYSA-N 1 2 419.865 2.980 50 5 HFBALO CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)CC1 ZINC000006326297 569043344 /nfs/dbraw/zinc/04/33/44/569043344.db2.gz YBXZXAHFCCJFMN-UHFFFAOYSA-N 1 2 423.469 2.863 50 5 HFBALO CC[C@H](C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036252168 569119706 /nfs/dbraw/zinc/11/97/06/569119706.db2.gz IVAKCFBEXZFCQV-JXFKEZNVSA-N 1 2 416.522 2.826 50 5 HFBALO O=C([C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCCC1 ZINC000036255760 569120262 /nfs/dbraw/zinc/12/02/62/569120262.db2.gz FEGVNNFOVKJDQL-HXUWFJFHSA-N 1 2 414.506 2.534 50 5 HFBALO COC(=O)c1cc(C(=O)N[C@H](Cc2[nH+]ccn2C)c2ccccc2)cc([N+](=O)[O-])c1 ZINC000072303152 558755464 /nfs/dbraw/zinc/75/54/64/558755464.db2.gz FHZWQEWOEBQEAX-GOSISDBHSA-N 1 2 408.414 2.829 50 5 HFBALO Cc1sc2nc(CN3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C ZINC000021841985 558958307 /nfs/dbraw/zinc/95/83/07/558958307.db2.gz AFGNEMJGABSUEP-UHFFFAOYSA-N 1 2 413.503 2.827 50 5 HFBALO CNC(=O)c1ccc(N2CCc3c([nH+]cn3CCc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000095467525 568624903 /nfs/dbraw/zinc/62/49/03/568624903.db2.gz ZAULCEOEIAFIOF-UHFFFAOYSA-N 1 2 405.458 2.956 50 5 HFBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCCn1cc[nH+]c1 ZINC000015206464 568818759 /nfs/dbraw/zinc/81/87/59/568818759.db2.gz TUKUBBBZZWQJAI-UHFFFAOYSA-N 1 2 407.496 2.858 50 5 HFBALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000058161830 568894212 /nfs/dbraw/zinc/89/42/12/568894212.db2.gz XOXPAACXJCEYJD-ZDUSSCGKSA-N 1 2 400.401 2.747 50 5 HFBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000035593239 569045435 /nfs/dbraw/zinc/04/54/35/569045435.db2.gz RXNTVGOPCCYPSL-HNNXBMFYSA-N 1 2 404.492 2.704 50 5 HFBALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC ZINC000007973406 569100068 /nfs/dbraw/zinc/10/00/68/569100068.db2.gz LMQABHVZAXYNGA-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC ZINC000007973406 569100070 /nfs/dbraw/zinc/10/00/70/569100070.db2.gz LMQABHVZAXYNGA-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019850983 569431024 /nfs/dbraw/zinc/43/10/24/569431024.db2.gz MJYUTVHWUPRPAH-UHFFFAOYSA-N 1 2 403.822 2.935 50 5 HFBALO COc1ccc(NC(=O)NCc2ccccc2C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000023394361 559173615 /nfs/dbraw/zinc/17/36/15/559173615.db2.gz WJZJWAXSBMMOJI-UHFFFAOYSA-N 1 2 400.435 2.757 50 5 HFBALO COc1cc(OC)cc([C@@H](NC(=O)Cc2ccccc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000024021505 559187610 /nfs/dbraw/zinc/18/76/10/559187610.db2.gz MOWCKVBVNCAMMB-HXUWFJFHSA-N 1 2 410.430 2.794 50 5 HFBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000100551912 559224785 /nfs/dbraw/zinc/22/47/85/559224785.db2.gz VEVDQWCONYIHMQ-GOSISDBHSA-N 1 2 414.849 2.702 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)[N@H+]1CCC[C@@H]21 ZINC000248118995 559264209 /nfs/dbraw/zinc/26/42/09/559264209.db2.gz QWNBLHFUXGLTON-FRYIKTPZSA-N 1 2 419.437 2.738 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)[N@@H+]1CCC[C@@H]21 ZINC000248118995 559264211 /nfs/dbraw/zinc/26/42/11/559264211.db2.gz QWNBLHFUXGLTON-FRYIKTPZSA-N 1 2 419.437 2.738 50 5 HFBALO COc1ccc([C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])[NH+](C)C)cc1OC ZINC000005638110 560635826 /nfs/dbraw/zinc/63/58/26/560635826.db2.gz FCAZPQZPJLFFSQ-KRWDZBQOSA-N 1 2 423.491 2.730 50 5 HFBALO O=C(CSc1ccsc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020355531 568600003 /nfs/dbraw/zinc/60/00/03/568600003.db2.gz YKCGJVSPFOYFCD-UHFFFAOYSA-N 1 2 421.500 2.822 50 5 HFBALO O=C(C[NH+]1CCN(c2cc3ccc(Cl)nc3cc2[N+](=O)[O-])CC1)N1CCCCC1 ZINC000095431846 568609149 /nfs/dbraw/zinc/60/91/49/568609149.db2.gz ZQIAEFLNYKBTAJ-UHFFFAOYSA-N 1 2 417.897 2.931 50 5 HFBALO Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c(C)c1 ZINC000096793224 568764595 /nfs/dbraw/zinc/76/45/95/568764595.db2.gz ONTOJHWIUQBVTG-HXUWFJFHSA-N 1 2 408.458 2.666 50 5 HFBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000035593241 569045451 /nfs/dbraw/zinc/04/54/51/569045451.db2.gz RXNTVGOPCCYPSL-OAHLLOKOSA-N 1 2 404.492 2.704 50 5 HFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1 ZINC000035708970 569052810 /nfs/dbraw/zinc/05/28/10/569052810.db2.gz CWFZAMJQCORPTE-UHFFFAOYSA-N 1 2 410.883 2.928 50 5 HFBALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000032238639 525760559 /nfs/dbraw/zinc/76/05/59/525760559.db2.gz LIEMATUOCHRIIZ-LJQANCHMSA-N 1 2 409.446 2.583 50 5 HFBALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CC)CC1)S2 ZINC000022854454 557842051 /nfs/dbraw/zinc/84/20/51/557842051.db2.gz KYGQCYHJAKVSCP-INIZCTEOSA-N 1 2 416.507 2.694 50 5 HFBALO O=[N+]([O-])c1ccc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019800171 558285327 /nfs/dbraw/zinc/28/53/27/558285327.db2.gz ORWYAHKQGSPFHL-UHFFFAOYSA-N 1 2 400.460 2.838 50 5 HFBALO CCn1cc[nH+]c1CN1CCN(C(=O)c2cc(SC)ccc2[N+](=O)[O-])C[C@@H]1C ZINC000078806580 560540695 /nfs/dbraw/zinc/54/06/95/560540695.db2.gz ZWBGBTIQRXKMBU-AWEZNQCLSA-N 1 2 403.508 2.880 50 5 HFBALO COc1ccc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1OC ZINC000000865249 568713632 /nfs/dbraw/zinc/71/36/32/568713632.db2.gz FMLSXOUOHKSXBC-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1ccc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1OC ZINC000000865249 568713634 /nfs/dbraw/zinc/71/36/34/568713634.db2.gz FMLSXOUOHKSXBC-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1cc(OC)c(OC)cc1CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000865169 568713659 /nfs/dbraw/zinc/71/36/59/568713659.db2.gz ZPIYOUKRDROBQM-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1cc(OC)c(OC)cc1C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000865169 568713661 /nfs/dbraw/zinc/71/36/61/568713661.db2.gz ZPIYOUKRDROBQM-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO O=C(NCC[NH+]1CCOCC1)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1 ZINC000002970412 568831765 /nfs/dbraw/zinc/83/17/65/568831765.db2.gz KFVHKUCQBCWTSZ-UHFFFAOYSA-N 1 2 407.499 2.760 50 5 HFBALO Cc1cc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])ccc1F ZINC000012562391 568859260 /nfs/dbraw/zinc/85/92/60/568859260.db2.gz GFKUQBMSPUKENV-UHFFFAOYSA-N 1 2 422.482 2.591 50 5 HFBALO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057851523 568863309 /nfs/dbraw/zinc/86/33/09/568863309.db2.gz XPBXQEWMGBCHCV-AWEZNQCLSA-N 1 2 402.426 2.892 50 5 HFBALO NNc1nc(Nc2ccccc2[N+](=O)[O-])nc(OC(C(F)(F)F)C(F)(F)F)[nH+]1 ZINC000006445612 569052708 /nfs/dbraw/zinc/05/27/08/569052708.db2.gz YMEQBDXEJDXDKI-UHFFFAOYSA-N 1 2 413.238 2.681 50 5 HFBALO Cn1c2c([nH+]c1[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)CCCC2 ZINC000170616381 569247450 /nfs/dbraw/zinc/24/74/50/569247450.db2.gz KQGBZZABIDKUQA-KRWDZBQOSA-N 1 2 408.455 2.872 50 5 HFBALO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012795498 569403557 /nfs/dbraw/zinc/40/35/57/569403557.db2.gz BZUPTNIPRQBPHX-INIZCTEOSA-N 1 2 410.474 2.950 50 5 HFBALO C[N@@H+](Cc1ccc(C(=O)NC2CC2)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000040091157 571161195 /nfs/dbraw/zinc/16/11/95/571161195.db2.gz FHQDSXUZSITRCZ-UHFFFAOYSA-N 1 2 406.446 2.835 50 5 HFBALO C[N@H+](Cc1ccc(C(=O)NC2CC2)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000040091157 571161197 /nfs/dbraw/zinc/16/11/97/571161197.db2.gz FHQDSXUZSITRCZ-UHFFFAOYSA-N 1 2 406.446 2.835 50 5 HFBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000004044669 132270049 /nfs/dbraw/zinc/27/00/49/132270049.db2.gz SEYCODILKILAQV-GOSISDBHSA-N 1 2 414.849 2.702 50 5 HFBALO O=C(NCc1cccnc1)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000004660405 132281124 /nfs/dbraw/zinc/28/11/24/132281124.db2.gz FSIVTNUQLSDFSL-UHFFFAOYSA-N 1 2 418.457 2.641 50 5 HFBALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cccnc43)CC2)C1 ZINC000012735508 132366342 /nfs/dbraw/zinc/36/63/42/132366342.db2.gz LETWNCVSPADLLO-IAGOWNOFSA-N 1 2 411.506 2.770 50 5 HFBALO O=[N+]([O-])c1cccc(OC[C@H](O)C[NH+]2CCN(Cc3ccc(Cl)s3)CC2)c1 ZINC000032775310 527390659 /nfs/dbraw/zinc/39/06/59/527390659.db2.gz SUVNBFZIVSOWFR-OAHLLOKOSA-N 1 2 411.911 2.867 50 5 HFBALO Cc1sc2nc3c4ccccc4c(NCC[NH+]4CCOCC4)nn3c(=O)c2c1C ZINC000021540064 558441247 /nfs/dbraw/zinc/44/12/47/558441247.db2.gz JERGGDHAQHBACB-UHFFFAOYSA-N 1 2 409.515 2.818 50 5 HFBALO COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[N@H+](C)CC1 ZINC000033014514 558834114 /nfs/dbraw/zinc/83/41/14/558834114.db2.gz ZRWFQALMRAKJEK-UHFFFAOYSA-N 1 2 420.491 2.546 50 5 HFBALO COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[N@@H+](C)CC1 ZINC000033014514 558834117 /nfs/dbraw/zinc/83/41/17/558834117.db2.gz ZRWFQALMRAKJEK-UHFFFAOYSA-N 1 2 420.491 2.546 50 5 HFBALO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014139645 559153596 /nfs/dbraw/zinc/15/35/96/559153596.db2.gz SKKPYKSSRYOHPX-AWEZNQCLSA-N 1 2 409.446 2.902 50 5 HFBALO COc1cccc([C@H](NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2[nH+]ccn2C)c1 ZINC000017522317 560718067 /nfs/dbraw/zinc/71/80/67/560718067.db2.gz HLWRKKKGRLJUIO-SFHVURJKSA-N 1 2 416.459 2.713 50 5 HFBALO C[N@H+](CCOc1cccc([N+](=O)[O-])c1)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000095459175 568619221 /nfs/dbraw/zinc/61/92/21/568619221.db2.gz PUQRYJZXROPOJS-MRXNPFEDSA-N 1 2 408.252 2.895 50 5 HFBALO C[N@@H+](CCOc1cccc([N+](=O)[O-])c1)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000095459175 568619223 /nfs/dbraw/zinc/61/92/23/568619223.db2.gz PUQRYJZXROPOJS-MRXNPFEDSA-N 1 2 408.252 2.895 50 5 HFBALO C[C@H](C(=O)NCc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057456067 568837932 /nfs/dbraw/zinc/83/79/32/568837932.db2.gz SQUMUOBFMKTKCY-QGZVFWFLSA-N 1 2 419.485 2.970 50 5 HFBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)NCc1ccccc1F ZINC000057508480 568847339 /nfs/dbraw/zinc/84/73/39/568847339.db2.gz ISGZSNXSQPXWBJ-UHFFFAOYSA-N 1 2 423.448 2.721 50 5 HFBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000036446972 569185138 /nfs/dbraw/zinc/18/51/38/569185138.db2.gz XYGBJTSAQCCUKY-CQSZACIVSA-N 1 2 422.482 2.843 50 5 HFBALO CC1CCN(c2ccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000023466477 559175523 /nfs/dbraw/zinc/17/55/23/559175523.db2.gz MWFWLMXONUCQRH-UHFFFAOYSA-N 1 2 404.511 2.672 50 5 HFBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012575521 568862441 /nfs/dbraw/zinc/86/24/41/568862441.db2.gz PHVWSEUZQFCCJJ-INIZCTEOSA-N 1 2 421.866 2.831 50 5 HFBALO C[N@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027296263 569292947 /nfs/dbraw/zinc/29/29/47/569292947.db2.gz UECKTYAQOHAAAF-UHFFFAOYSA-N 1 2 424.379 2.957 50 5 HFBALO C[N@@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027296263 569292948 /nfs/dbraw/zinc/29/29/48/569292948.db2.gz UECKTYAQOHAAAF-UHFFFAOYSA-N 1 2 424.379 2.957 50 5 HFBALO O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000009468754 571261373 /nfs/dbraw/zinc/26/13/73/571261373.db2.gz PJXOSVITDWBYSV-UHFFFAOYSA-N 1 2 416.381 2.610 50 5 HFBALO COc1cc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1OC ZINC000004724694 558923105 /nfs/dbraw/zinc/92/31/05/558923105.db2.gz URBMNROUVPYFAS-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1cc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1OC ZINC000004724694 558923109 /nfs/dbraw/zinc/92/31/09/558923109.db2.gz URBMNROUVPYFAS-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1cccc([N+](=O)[O-])c1 ZINC000024271083 559281560 /nfs/dbraw/zinc/28/15/60/559281560.db2.gz HRMGBMXRBJNGPW-CQSZACIVSA-N 1 2 422.532 2.779 50 5 HFBALO COc1ccc([C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])[NH+](C)C)cc1OC ZINC000005638112 560635800 /nfs/dbraw/zinc/63/58/00/560635800.db2.gz FCAZPQZPJLFFSQ-QGZVFWFLSA-N 1 2 423.491 2.730 50 5 HFBALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1 ZINC000014787641 560850848 /nfs/dbraw/zinc/85/08/48/560850848.db2.gz XNMFRESAWUHPMA-AWEZNQCLSA-N 1 2 418.475 2.932 50 5 HFBALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1 ZINC000014787641 560850849 /nfs/dbraw/zinc/85/08/49/560850849.db2.gz XNMFRESAWUHPMA-AWEZNQCLSA-N 1 2 418.475 2.932 50 5 HFBALO COC(=O)c1ccc([N+](=O)[O-])c(N(C)C[C@@H]2C[C@H](F)C[N@@H+]2Cc2scnc2C)n1 ZINC000225823712 568782500 /nfs/dbraw/zinc/78/25/00/568782500.db2.gz KGWODYRLFNFMIK-STQMWFEESA-N 1 2 423.470 2.590 50 5 HFBALO COC(=O)c1ccc([N+](=O)[O-])c(N(C)C[C@@H]2C[C@H](F)C[N@H+]2Cc2scnc2C)n1 ZINC000225823712 568782502 /nfs/dbraw/zinc/78/25/02/568782502.db2.gz KGWODYRLFNFMIK-STQMWFEESA-N 1 2 423.470 2.590 50 5 HFBALO CNS(=O)(=O)c1ccc(N[C@H](c2[nH+]ccn2C)c2ccccc2F)c([N+](=O)[O-])c1 ZINC000012604243 568870618 /nfs/dbraw/zinc/87/06/18/568870618.db2.gz ZKQXMRWLXMBACQ-KRWDZBQOSA-N 1 2 419.438 2.577 50 5 HFBALO CCCN(C)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036250766 569119837 /nfs/dbraw/zinc/11/98/37/569119837.db2.gz GWKIOBMZPNMYGQ-FQEVSTJZSA-N 1 2 416.522 2.780 50 5 HFBALO O=[N+]([O-])c1cccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc(Cl)s3)CC2)c1 ZINC000032775311 527391611 /nfs/dbraw/zinc/39/16/11/527391611.db2.gz SUVNBFZIVSOWFR-HNNXBMFYSA-N 1 2 411.911 2.867 50 5 HFBALO COc1cc(OC)c(OC)cc1CN1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000004725309 558923130 /nfs/dbraw/zinc/92/31/30/558923130.db2.gz OUNWFAOJXROIQQ-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014139644 559153607 /nfs/dbraw/zinc/15/36/07/559153607.db2.gz SKKPYKSSRYOHPX-CQSZACIVSA-N 1 2 409.446 2.902 50 5 HFBALO C[N@H+](CCOc1cccc([N+](=O)[O-])c1)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000095459174 568619292 /nfs/dbraw/zinc/61/92/92/568619292.db2.gz PUQRYJZXROPOJS-INIZCTEOSA-N 1 2 408.252 2.895 50 5 HFBALO C[N@@H+](CCOc1cccc([N+](=O)[O-])c1)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000095459174 568619294 /nfs/dbraw/zinc/61/92/94/568619294.db2.gz PUQRYJZXROPOJS-INIZCTEOSA-N 1 2 408.252 2.895 50 5 HFBALO COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1[N+](=O)[O-] ZINC000012550634 568853306 /nfs/dbraw/zinc/85/33/06/568853306.db2.gz VLLOOTIXKLLYQB-ZDUSSCGKSA-N 1 2 402.432 2.829 50 5 HFBALO COc1cccc([C@@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000012551337 568853485 /nfs/dbraw/zinc/85/34/85/568853485.db2.gz NQMHMDYXZVSRMB-GOSISDBHSA-N 1 2 416.459 2.942 50 5 HFBALO CN(CC1CCCCC1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000012736767 568925462 /nfs/dbraw/zinc/92/54/62/568925462.db2.gz SPJFLKKQJPBOKR-UHFFFAOYSA-N 1 2 410.540 2.547 50 5 HFBALO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@H+]1C=Cc3ccccc3[C@H]21 ZINC000016027770 569027892 /nfs/dbraw/zinc/02/78/92/569027892.db2.gz LFBANCJFDNIJKX-WCIQWLHISA-N 1 2 417.421 2.808 50 5 biogenic HFBALO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1C=Cc3ccccc3[C@H]21 ZINC000016027770 569027893 /nfs/dbraw/zinc/02/78/93/569027893.db2.gz LFBANCJFDNIJKX-WCIQWLHISA-N 1 2 417.421 2.808 50 5 biogenic HFBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000016427219 569048255 /nfs/dbraw/zinc/04/82/55/569048255.db2.gz IENSTXGVAJSCPC-UHFFFAOYSA-N 1 2 419.503 2.808 50 5 HFBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000016427219 569048256 /nfs/dbraw/zinc/04/82/56/569048256.db2.gz IENSTXGVAJSCPC-UHFFFAOYSA-N 1 2 419.503 2.808 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000012972872 569405535 /nfs/dbraw/zinc/40/55/35/569405535.db2.gz PCMRSEPCDUUXAL-UHFFFAOYSA-N 1 2 402.495 2.956 50 5 HFBALO COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000012537913 132362278 /nfs/dbraw/zinc/36/22/78/132362278.db2.gz YRFNXZLOXBENFX-UHFFFAOYSA-N 1 2 415.446 2.721 50 5 HFBALO CCOc1ccc(C[NH+]2CCN(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000045799108 520976788 /nfs/dbraw/zinc/97/67/88/520976788.db2.gz HSSHFUPOEIPTRH-UHFFFAOYSA-N 1 2 419.503 2.641 50 5 HFBALO COc1ccc(CN2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c(OC)c1OC ZINC000000865215 568713665 /nfs/dbraw/zinc/71/36/65/568713665.db2.gz FPYOPAQZSIVYCB-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1ccccc1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524840 568850317 /nfs/dbraw/zinc/85/03/17/568850317.db2.gz SBDDMXGVTVXMIK-UHFFFAOYSA-N 1 2 421.457 2.912 50 5 HFBALO COc1ccc([C@@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1 ZINC000012551228 568853091 /nfs/dbraw/zinc/85/30/91/568853091.db2.gz ULWYHBKXISCCNF-GOSISDBHSA-N 1 2 416.459 2.942 50 5 HFBALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012822372 569006422 /nfs/dbraw/zinc/00/64/22/569006422.db2.gz UIWUDXXDMAOHRT-UHFFFAOYSA-N 1 2 406.458 2.787 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000002235998 569321522 /nfs/dbraw/zinc/32/15/22/569321522.db2.gz QWNBLHFUXGLTON-BTHPGYMESA-N 1 2 419.437 2.738 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000002235998 569321523 /nfs/dbraw/zinc/32/15/23/569321523.db2.gz QWNBLHFUXGLTON-BTHPGYMESA-N 1 2 419.437 2.738 50 5 HFBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)c1C ZINC000012997513 569406293 /nfs/dbraw/zinc/40/62/93/569406293.db2.gz MPKIMUPPGOXAFP-UHFFFAOYSA-N 1 2 419.503 2.522 50 5 HFBALO COc1ccc(C[N@H+](C)CC(=O)Nc2cccc([N+](=O)[O-])c2C)c(OC)c1OC ZINC000013073286 569408489 /nfs/dbraw/zinc/40/84/89/569408489.db2.gz JIJYLSWSJOTEMI-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cccc([N+](=O)[O-])c2C)c(OC)c1OC ZINC000013073286 569408490 /nfs/dbraw/zinc/40/84/90/569408490.db2.gz JIJYLSWSJOTEMI-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO CC(C)NC(=O)c1ccc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000032869665 519717237 /nfs/dbraw/zinc/71/72/37/519717237.db2.gz HUNXOCFRJPUHKW-UHFFFAOYSA-N 1 2 422.489 2.703 50 5 HFBALO CN(C)c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1[N+](=O)[O-] ZINC000024135596 559257580 /nfs/dbraw/zinc/25/75/80/559257580.db2.gz KSYZMQMYUKZSOX-UHFFFAOYSA-N 1 2 410.474 2.554 50 5 HFBALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1cccc([N+](=O)[O-])c1 ZINC000024271088 559281553 /nfs/dbraw/zinc/28/15/53/559281553.db2.gz HRMGBMXRBJNGPW-AWEZNQCLSA-N 1 2 422.532 2.779 50 5 HFBALO COc1cccc([C@@H](NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2[nH+]ccn2C)c1 ZINC000017522316 560718056 /nfs/dbraw/zinc/71/80/56/560718056.db2.gz HLWRKKKGRLJUIO-GOSISDBHSA-N 1 2 416.459 2.713 50 5 HFBALO CCN(C)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000036251033 569119807 /nfs/dbraw/zinc/11/98/07/569119807.db2.gz VBGWXCJOONHKAB-FQEVSTJZSA-N 1 2 416.522 2.698 50 5 HFBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012795492 569403539 /nfs/dbraw/zinc/40/35/39/569403539.db2.gz BZUPTNIPRQBPHX-MRXNPFEDSA-N 1 2 410.474 2.950 50 5 HFBALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cccnc43)CC2)C1 ZINC000012735512 132366315 /nfs/dbraw/zinc/36/63/15/132366315.db2.gz LETWNCVSPADLLO-CALCHBBNSA-N 1 2 411.506 2.770 50 5 HFBALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2c[nH]c3ccccc23)CC1 ZINC000019913957 568585449 /nfs/dbraw/zinc/58/54/49/568585449.db2.gz QXVQONXEZSKWFX-UHFFFAOYSA-N 1 2 400.460 2.583 50 5 HFBALO O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020123753 568589703 /nfs/dbraw/zinc/58/97/03/568589703.db2.gz WSKFNPDSRZTIHF-UHFFFAOYSA-N 1 2 403.822 2.935 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccccc1 ZINC000020190816 568593327 /nfs/dbraw/zinc/59/33/27/568593327.db2.gz QWNBLHFUXGLTON-NBYUQASBSA-N 1 2 419.437 2.738 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccccc1 ZINC000020190816 568593328 /nfs/dbraw/zinc/59/33/28/568593328.db2.gz QWNBLHFUXGLTON-NBYUQASBSA-N 1 2 419.437 2.738 50 5 HFBALO CC1CCN(S(=O)(=O)c2ccc(NCCCn3cc[nH+]c3)c([N+](=O)[O-])c2)CC1 ZINC000015206578 568818665 /nfs/dbraw/zinc/81/86/65/568818665.db2.gz LRENWNIUAVJCFM-UHFFFAOYSA-N 1 2 407.496 2.714 50 5 HFBALO Cc1cccn2cc(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])[nH+]c12 ZINC000008394724 568998962 /nfs/dbraw/zinc/99/89/62/568998962.db2.gz LQTYKYZNELFTOY-UHFFFAOYSA-N 1 2 416.459 2.914 50 5 HFBALO O=C([C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCCC1 ZINC000036255758 569120195 /nfs/dbraw/zinc/12/01/95/569120195.db2.gz FEGVNNFOVKJDQL-FQEVSTJZSA-N 1 2 414.506 2.534 50 5 HFBALO O=[N+]([O-])c1cccc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000013323857 569254914 /nfs/dbraw/zinc/25/49/14/569254914.db2.gz DZKWTXRXXMJRCU-UHFFFAOYSA-N 1 2 400.460 2.838 50 5 HFBALO CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)cc([N+](=O)[O-])c1O ZINC000013597959 558547541 /nfs/dbraw/zinc/54/75/41/558547541.db2.gz YHPWWKZOMYKNBF-INIZCTEOSA-N 1 2 404.448 2.603 50 5 HFBALO CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)cc([N+](=O)[O-])c1O ZINC000013597959 558547542 /nfs/dbraw/zinc/54/75/42/558547542.db2.gz YHPWWKZOMYKNBF-INIZCTEOSA-N 1 2 404.448 2.603 50 5 HFBALO Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(C[NH+]3CCCCC3)nc21 ZINC000049640930 568452852 /nfs/dbraw/zinc/45/28/52/568452852.db2.gz JSHKNHPVOJMBLU-UHFFFAOYSA-N 1 2 404.470 2.876 50 5 HFBALO Cc1cccc(C)c1NC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCO)CC1 ZINC000020149788 568590386 /nfs/dbraw/zinc/59/03/86/568590386.db2.gz CWAZCFZARFPIRI-OAQYLSRUSA-N 1 2 412.490 2.501 50 5 HFBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012575526 568862348 /nfs/dbraw/zinc/86/23/48/568862348.db2.gz PHVWSEUZQFCCJJ-MRXNPFEDSA-N 1 2 421.866 2.831 50 5 HFBALO CCN(C)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000036251031 569119815 /nfs/dbraw/zinc/11/98/15/569119815.db2.gz VBGWXCJOONHKAB-HXUWFJFHSA-N 1 2 416.522 2.698 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000199036181 569319079 /nfs/dbraw/zinc/31/90/79/569319079.db2.gz QWNBLHFUXGLTON-GTAWCEEGSA-N 1 2 419.437 2.738 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000199036181 569319080 /nfs/dbraw/zinc/31/90/80/569319080.db2.gz QWNBLHFUXGLTON-GTAWCEEGSA-N 1 2 419.437 2.738 50 5 HFBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)c1 ZINC000024207332 559277571 /nfs/dbraw/zinc/27/75/71/559277571.db2.gz WGIBZFPKYVIEQG-UHFFFAOYSA-N 1 2 412.471 2.650 50 5 HFBALO CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)cc([N+](=O)[O-])c1O ZINC000018046179 560774362 /nfs/dbraw/zinc/77/43/62/560774362.db2.gz YHPWWKZOMYKNBF-MRXNPFEDSA-N 1 2 404.448 2.603 50 5 HFBALO CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)cc([N+](=O)[O-])c1O ZINC000018046179 560774363 /nfs/dbraw/zinc/77/43/63/560774363.db2.gz YHPWWKZOMYKNBF-MRXNPFEDSA-N 1 2 404.448 2.603 50 5 HFBALO Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])c1 ZINC000034800101 568827700 /nfs/dbraw/zinc/82/77/00/568827700.db2.gz VZVJOBOTMNXJTN-UHFFFAOYSA-N 1 2 405.476 2.940 50 5 HFBALO O=C(c1ccccc1)c1ccc(Nc2ccc(N3CCNC(=O)C3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000029621553 568827750 /nfs/dbraw/zinc/82/77/50/568827750.db2.gz ALEBISOKJPEKDC-UHFFFAOYSA-N 1 2 417.425 2.901 50 5 HFBALO COc1ccc(OC)c(C[NH+]2CCN(Cc3cc([N+](=O)[O-])ccc3OC)CC2)c1 ZINC000012909964 569021400 /nfs/dbraw/zinc/02/14/00/569021400.db2.gz NFOYCVGGUJBOCI-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000036392376 569167592 /nfs/dbraw/zinc/16/75/92/569167592.db2.gz CJHWVNHXKCBAHZ-UHFFFAOYSA-N 1 2 408.455 2.531 50 5 HFBALO Cc1nonc1OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000055526910 568604155 /nfs/dbraw/zinc/60/41/55/568604155.db2.gz VLFKVGFNRJRZPP-UHFFFAOYSA-N 1 2 401.345 2.506 50 5 HFBALO CC(C)CCNC(=O)c1coc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034678243 568726121 /nfs/dbraw/zinc/72/61/21/568726121.db2.gz CQUUWCKMBKZZTO-UHFFFAOYSA-N 1 2 415.494 2.677 50 5 HFBALO Cc1[nH+]c2ccccc2n1CCNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000015136154 568775079 /nfs/dbraw/zinc/77/50/79/568775079.db2.gz OGFGLMGCGLNHHS-UHFFFAOYSA-N 1 2 423.429 2.757 50 5 HFBALO COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1[N+](=O)[O-] ZINC000012550636 568853226 /nfs/dbraw/zinc/85/32/26/568853226.db2.gz VLLOOTIXKLLYQB-CYBMUJFWSA-N 1 2 402.432 2.829 50 5 HFBALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)C1 ZINC000006327381 569043312 /nfs/dbraw/zinc/04/33/12/569043312.db2.gz RJIIJIHFXFZDEL-OAHLLOKOSA-N 1 2 423.469 2.863 50 5 HFBALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)C1 ZINC000006327381 569043313 /nfs/dbraw/zinc/04/33/13/569043313.db2.gz RJIIJIHFXFZDEL-OAHLLOKOSA-N 1 2 423.469 2.863 50 5 HFBALO Cc1ccc(Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1C ZINC000089643227 569261708 /nfs/dbraw/zinc/26/17/08/569261708.db2.gz ZNNVORCARQMMCN-UHFFFAOYSA-N 1 2 404.492 2.891 50 5 HFBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000019790809 569429830 /nfs/dbraw/zinc/42/98/30/569429830.db2.gz SEYCODILKILAQV-SFHVURJKSA-N 1 2 414.849 2.702 50 5 HFBALO Cc1cc(N2CCN(CC(=O)N(C)c3ccc([N+](=O)[O-])cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012745823 132366534 /nfs/dbraw/zinc/36/65/34/132366534.db2.gz XRMMLZKRXGINMI-UHFFFAOYSA-N 1 2 412.494 2.602 50 5 HFBALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000020267782 568596393 /nfs/dbraw/zinc/59/63/93/568596393.db2.gz VPSPIGPJZMEBAB-UHFFFAOYSA-N 1 2 400.460 2.554 50 5 HFBALO Cn1ccnc1C(=O)c1ccc(NCC2([NH+]3CCOCC3)CCCC2)c([N+](=O)[O-])c1 ZINC000095418157 568606887 /nfs/dbraw/zinc/60/68/87/568606887.db2.gz WHNJIOPRPLDJPA-UHFFFAOYSA-N 1 2 413.478 2.616 50 5 HFBALO COCCN(Cc1scnc1C)C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000225618396 568776572 /nfs/dbraw/zinc/77/65/72/568776572.db2.gz ILCTVOWJXRYXSC-UHFFFAOYSA-N 1 2 401.448 2.834 50 5 HFBALO COc1cccc([C@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000012551338 568853502 /nfs/dbraw/zinc/85/35/02/568853502.db2.gz NQMHMDYXZVSRMB-SFHVURJKSA-N 1 2 416.459 2.942 50 5 HFBALO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057851525 568863350 /nfs/dbraw/zinc/86/33/50/568863350.db2.gz XPBXQEWMGBCHCV-CQSZACIVSA-N 1 2 402.426 2.892 50 5 HFBALO Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-] ZINC000012889824 569019920 /nfs/dbraw/zinc/01/99/20/569019920.db2.gz BLXZKYJUGZGYCA-UHFFFAOYSA-N 1 2 402.495 2.956 50 5 HFBALO COc1cc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000002086717 569277988 /nfs/dbraw/zinc/27/79/88/569277988.db2.gz PPBNSTKWSXLJSN-UHFFFAOYSA-N 1 2 416.434 2.838 50 5 HFBALO Cc1ccc2[nH+]c(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cn2c1 ZINC000009739840 571283390 /nfs/dbraw/zinc/28/33/90/571283390.db2.gz WRYCVLGODPUOKK-UHFFFAOYSA-N 1 2 416.459 2.914 50 5 HFBALO O=C(c1ccc2c(c1)C(=O)N(CCCn1cc[nH+]c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000013618471 558847951 /nfs/dbraw/zinc/84/79/51/558847951.db2.gz VFOXPKNYVQFNAY-UHFFFAOYSA-N 1 2 404.382 2.709 50 5 HFBALO COc1ccc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000004724545 558922944 /nfs/dbraw/zinc/92/29/44/558922944.db2.gz RJTJBQLTFGZYIV-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO CNS(=O)(=O)c1ccc(N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000012559683 568857352 /nfs/dbraw/zinc/85/73/52/568857352.db2.gz FJNXMQLXDWKCJJ-QGZVFWFLSA-N 1 2 419.438 2.577 50 5 HFBALO CCN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000012561540 568858720 /nfs/dbraw/zinc/85/87/20/568858720.db2.gz BOZWKQCCVOZNCG-UHFFFAOYSA-N 1 2 418.519 2.557 50 5 HFBALO Cc1cc(N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)nc(C(C)C)[nH+]1 ZINC000015117776 558723905 /nfs/dbraw/zinc/72/39/05/558723905.db2.gz MQRBMVQQKZDGAY-UHFFFAOYSA-N 1 2 419.507 2.547 50 5 HFBALO O=[N+]([O-])c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(c1)COCO2 ZINC000023751796 559180870 /nfs/dbraw/zinc/18/08/70/559180870.db2.gz NCBGXAQLJOYJGI-UHFFFAOYSA-N 1 2 413.430 2.508 50 5 HFBALO COc1ccccc1[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000012583155 568865428 /nfs/dbraw/zinc/86/54/28/568865428.db2.gz YKISLKUVQBEJKC-GOSISDBHSA-N 1 2 416.459 2.942 50 5 HFBALO CCn1cc[nH+]c1CN1CCN(C(=O)c2cc(SC)ccc2[N+](=O)[O-])C[C@H]1C ZINC000078806587 569420525 /nfs/dbraw/zinc/42/05/25/569420525.db2.gz ZWBGBTIQRXKMBU-CQSZACIVSA-N 1 2 403.508 2.880 50 5 HFBALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)CC1 ZINC000032236519 523810153 /nfs/dbraw/zinc/81/01/53/523810153.db2.gz QSADOQONMDZYLW-UHFFFAOYSA-N 1 2 409.446 2.746 50 5 HFBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 ZINC000020177832 568592833 /nfs/dbraw/zinc/59/28/33/568592833.db2.gz VFZIKPVRIPAAID-UHFFFAOYSA-N 1 2 409.402 2.696 50 5 HFBALO C[C@@H](C(=O)NCc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057456065 568837922 /nfs/dbraw/zinc/83/79/22/568837922.db2.gz SQUMUOBFMKTKCY-KRWDZBQOSA-N 1 2 419.485 2.970 50 5 HFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1 ZINC000012564809 568859749 /nfs/dbraw/zinc/85/97/49/568859749.db2.gz VWWDZHWOBSPDIO-UHFFFAOYSA-N 1 2 424.910 2.796 50 5 HFBALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000058161832 568894278 /nfs/dbraw/zinc/89/42/78/568894278.db2.gz XOXPAACXJCEYJD-CYBMUJFWSA-N 1 2 400.401 2.747 50 5 HFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)CC1 ZINC000035574321 569046053 /nfs/dbraw/zinc/04/60/53/569046053.db2.gz JGLYTEQUEQMGCK-UHFFFAOYSA-N 1 2 413.402 2.601 50 5 HFBALO C[NH+]1CCN(c2cc(C(=O)c3ccccc3O)cn3c(=O)c4ccccc4nc23)CC1 ZINC000006651910 569081641 /nfs/dbraw/zinc/08/16/41/569081641.db2.gz OBUIWBJGFBGHHE-UHFFFAOYSA-N 1 2 414.465 2.536 50 5 HFBALO Cc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c(C)c1 ZINC000019797521 569429778 /nfs/dbraw/zinc/42/97/78/569429778.db2.gz ONTOJHWIUQBVTG-FQEVSTJZSA-N 1 2 408.458 2.666 50 5 HFBALO O=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020166731 526712999 /nfs/dbraw/zinc/71/29/99/526712999.db2.gz YNXAYVNYJDCZLE-UHFFFAOYSA-N 1 2 403.822 2.935 50 5 HFBALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CC)CC1)S2 ZINC000022854457 557842077 /nfs/dbraw/zinc/84/20/77/557842077.db2.gz KYGQCYHJAKVSCP-MRXNPFEDSA-N 1 2 416.507 2.694 50 5 HFBALO COc1cc(OC)cc([C@H](NC(=O)Cc2ccccc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000024021508 559187546 /nfs/dbraw/zinc/18/75/46/559187546.db2.gz MOWCKVBVNCAMMB-FQEVSTJZSA-N 1 2 410.430 2.794 50 5 HFBALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000024379061 560769784 /nfs/dbraw/zinc/76/97/84/560769784.db2.gz ZGSYJHDBMBTTRK-UHFFFAOYSA-N 1 2 424.501 2.957 50 5 HFBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316923 568725970 /nfs/dbraw/zinc/72/59/70/568725970.db2.gz RDMQSHOUHWEDJY-UHFFFAOYSA-N 1 2 424.505 2.965 50 5 HFBALO Cc1cccc(N2CC[NH+](CCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1 ZINC000031577129 568836442 /nfs/dbraw/zinc/83/64/42/568836442.db2.gz MLMRSLIRLAAMQA-UHFFFAOYSA-N 1 2 418.519 2.541 50 5 HFBALO C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057945267 568869452 /nfs/dbraw/zinc/86/94/52/568869452.db2.gz KKBUQYVVXSWZFW-HNNXBMFYSA-N 1 2 412.446 2.515 50 5 HFBALO O=C(c1ccc([N+](=O)[O-])o1)N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1 ZINC000053195597 568987819 /nfs/dbraw/zinc/98/78/19/568987819.db2.gz BIDKYDTYCALUPW-UHFFFAOYSA-N 1 2 417.447 2.690 50 5 HFBALO Cc1ccc(Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1C ZINC000035574375 569046027 /nfs/dbraw/zinc/04/60/27/569046027.db2.gz LXMCIULREVRYGD-UHFFFAOYSA-N 1 2 405.476 2.940 50 5 HFBALO O=C([C@H]1C[C@H]1[N+](=O)[O-])N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040115909 571173735 /nfs/dbraw/zinc/17/37/35/571173735.db2.gz CMFDXNXNBXMTCT-RBUKOAKNSA-N 1 2 401.413 2.864 50 5 HFBALO O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020025971 568586276 /nfs/dbraw/zinc/58/62/76/568586276.db2.gz XBNRJYGDWCFASV-UHFFFAOYSA-N 1 2 403.822 2.935 50 5 HFBALO CNS(=O)(=O)c1ccc(N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000012559681 568857207 /nfs/dbraw/zinc/85/72/07/568857207.db2.gz FJNXMQLXDWKCJJ-KRWDZBQOSA-N 1 2 419.438 2.577 50 5 HFBALO CN(Cc1ccccc1)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057672183 568858031 /nfs/dbraw/zinc/85/80/31/568858031.db2.gz VDZLEQAIVRFNIC-UHFFFAOYSA-N 1 2 419.485 2.924 50 5 HFBALO CCN1C(=O)[C@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000252694470 569320180 /nfs/dbraw/zinc/32/01/80/569320180.db2.gz LFBANCJFDNIJKX-FUMNGEBKSA-N 1 2 417.421 2.808 50 5 biogenic HFBALO CCN1C(=O)[C@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000252694470 569320181 /nfs/dbraw/zinc/32/01/81/569320181.db2.gz LFBANCJFDNIJKX-FUMNGEBKSA-N 1 2 417.421 2.808 50 5 biogenic HFBALO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@H+]1C=Cc3ccccc3[C@H]21 ZINC000019702969 569428740 /nfs/dbraw/zinc/42/87/40/569428740.db2.gz LFBANCJFDNIJKX-IYWMVGAKSA-N 1 2 417.421 2.808 50 5 biogenic HFBALO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1C=Cc3ccccc3[C@H]21 ZINC000019702969 569428741 /nfs/dbraw/zinc/42/87/41/569428741.db2.gz LFBANCJFDNIJKX-IYWMVGAKSA-N 1 2 417.421 2.808 50 5 biogenic HFBALO Cc1cc(N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)nc(C(C)C)[nH+]1 ZINC000012847475 132367689 /nfs/dbraw/zinc/36/76/89/132367689.db2.gz AWHALEXGSWXOGY-UHFFFAOYSA-N 1 2 419.507 2.636 50 5 HFBALO O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000032057999 526652897 /nfs/dbraw/zinc/65/28/97/526652897.db2.gz MCSQKGLKTJOPCM-UHFFFAOYSA-N 1 2 419.441 2.947 50 5 HFBALO C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057945273 568869409 /nfs/dbraw/zinc/86/94/09/568869409.db2.gz KKBUQYVVXSWZFW-OAHLLOKOSA-N 1 2 412.446 2.515 50 5 HFBALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)C1 ZINC000006327388 569043333 /nfs/dbraw/zinc/04/33/33/569043333.db2.gz RJIIJIHFXFZDEL-HNNXBMFYSA-N 1 2 423.469 2.863 50 5 HFBALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)C1 ZINC000006327388 569043334 /nfs/dbraw/zinc/04/33/34/569043334.db2.gz RJIIJIHFXFZDEL-HNNXBMFYSA-N 1 2 423.469 2.863 50 5 HFBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)NCc1ccccc1 ZINC000012562657 132364020 /nfs/dbraw/zinc/36/40/20/132364020.db2.gz XKQSTJIACJZDRI-UHFFFAOYSA-N 1 2 405.458 2.581 50 5 HFBALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cccnc43)CC2)C1 ZINC000012735514 132366325 /nfs/dbraw/zinc/36/63/25/132366325.db2.gz LETWNCVSPADLLO-IRXDYDNUSA-N 1 2 411.506 2.770 50 5 HFBALO O=C(NC1CC[NH+](Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1)c1ccc(F)cc1 ZINC000032923143 527535079 /nfs/dbraw/zinc/53/50/79/527535079.db2.gz PNGZPGNFUMOGOL-UHFFFAOYSA-N 1 2 424.436 2.844 50 5 HFBALO O=C(CCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024379720 560770610 /nfs/dbraw/zinc/77/06/10/560770610.db2.gz JLMNZBMWXWMZHW-UHFFFAOYSA-N 1 2 412.490 2.936 50 5 HFBALO COc1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])cc1OC ZINC000000865269 568713617 /nfs/dbraw/zinc/71/36/17/568713617.db2.gz GMIBJSJTHQLYJJ-UHFFFAOYSA-N 1 2 415.446 2.659 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CCCc2ccccc2)CC1 ZINC000035286704 569017566 /nfs/dbraw/zinc/01/75/66/569017566.db2.gz WGOPLSRRJVPKGJ-UHFFFAOYSA-N 1 2 403.504 2.842 50 5 HFBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000037210675 569240469 /nfs/dbraw/zinc/24/04/69/569240469.db2.gz XYGBJTSAQCCUKY-AWEZNQCLSA-N 1 2 422.482 2.843 50 5 HFBALO O=C(COc1ccccc1[N+](=O)[O-])N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023731724 559179561 /nfs/dbraw/zinc/17/95/61/559179561.db2.gz WRNHDRMVKLPJRF-UHFFFAOYSA-N 1 2 419.865 2.850 50 5 HFBALO Cc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCO)CC1 ZINC000020149787 568590503 /nfs/dbraw/zinc/59/05/03/568590503.db2.gz CWAZCFZARFPIRI-NRFANRHFSA-N 1 2 412.490 2.501 50 5 HFBALO COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000031674040 568837598 /nfs/dbraw/zinc/83/75/98/568837598.db2.gz SWRMGLKRPRZWFL-UHFFFAOYSA-N 1 2 419.865 2.980 50 5 HFBALO Cc1cccc(Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])c1C ZINC000013137164 569409730 /nfs/dbraw/zinc/40/97/30/569409730.db2.gz GQXBHXHQAXPFRW-UHFFFAOYSA-N 1 2 404.492 2.891 50 5 HFBALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000019859196 569431318 /nfs/dbraw/zinc/43/13/18/569431318.db2.gz VWBJHPWFMTUEJJ-UHFFFAOYSA-N 1 2 400.460 2.554 50 5 HFBALO CC[C@H](C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036252163 569119640 /nfs/dbraw/zinc/11/96/40/569119640.db2.gz IVAKCFBEXZFCQV-OXJNMPFZSA-N 1 2 416.522 2.826 50 5 HFBALO COc1cc(CN2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])cc1OC ZINC000002086683 569277885 /nfs/dbraw/zinc/27/78/85/569277885.db2.gz JNAWJOZNMAKYRQ-UHFFFAOYSA-N 1 2 416.434 2.838 50 5 HFBALO Cc1cc2[nH+]cn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2cc1C ZINC000005262143 560552934 /nfs/dbraw/zinc/55/29/34/560552934.db2.gz PMPKULMCWLENJO-UHFFFAOYSA-N 1 2 416.459 2.571 50 5 HFBALO COc1cc(CN2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1OC ZINC000000865148 568713693 /nfs/dbraw/zinc/71/36/93/568713693.db2.gz XWGAPSJYZPUOBD-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1cc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1OC ZINC000000865148 568713695 /nfs/dbraw/zinc/71/36/95/568713695.db2.gz XWGAPSJYZPUOBD-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO Cc1ccc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1F ZINC000012556443 568855829 /nfs/dbraw/zinc/85/58/29/568855829.db2.gz OMMFUTJDYLTULN-UHFFFAOYSA-N 1 2 422.482 2.591 50 5 HFBALO CN(C)C(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399264 569297400 /nfs/dbraw/zinc/29/74/00/569297400.db2.gz PHOJDZKJRWDQNC-UHFFFAOYSA-N 1 2 414.491 2.770 50 5 HFBALO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019865942 569431374 /nfs/dbraw/zinc/43/13/74/569431374.db2.gz RAZRUTRYTFVJIL-UHFFFAOYSA-N 1 2 403.822 2.935 50 5 HFBALO O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040115907 571173710 /nfs/dbraw/zinc/17/37/10/571173710.db2.gz CMFDXNXNBXMTCT-RTBURBONSA-N 1 2 401.413 2.864 50 5 HFBALO O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040115905 571173783 /nfs/dbraw/zinc/17/37/83/571173783.db2.gz CMFDXNXNBXMTCT-OALUTQOASA-N 1 2 401.413 2.864 50 5 HFBALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000019929084 568586036 /nfs/dbraw/zinc/58/60/36/568586036.db2.gz WJYQVIVTYMSOHF-UHFFFAOYSA-N 1 2 400.460 2.554 50 5 HFBALO Cc1cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)cc1C[NH+]1CCOCC1 ZINC000020218680 568594998 /nfs/dbraw/zinc/59/49/98/568594998.db2.gz QKORDWHCNDFGRN-UHFFFAOYSA-N 1 2 406.460 2.812 50 5 HFBALO CC[C@@H](C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036252165 569119643 /nfs/dbraw/zinc/11/96/43/569119643.db2.gz IVAKCFBEXZFCQV-UZLBHIALSA-N 1 2 416.522 2.826 50 5 HFBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000019832310 569430957 /nfs/dbraw/zinc/43/09/57/569430957.db2.gz VEVDQWCONYIHMQ-SFHVURJKSA-N 1 2 414.849 2.702 50 5 HFBALO CCOc1ccc(C(=O)Oc2ccc(OCC[NH+]3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000040146333 571196170 /nfs/dbraw/zinc/19/61/70/571196170.db2.gz ZHCRGUQDFILYIF-UHFFFAOYSA-N 1 2 416.430 2.924 50 5 HFBALO CCOC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cn3ccccc3n2)CC1 ZINC000060112861 558747639 /nfs/dbraw/zinc/74/76/39/558747639.db2.gz CKXFAOYULANPGS-UHFFFAOYSA-N 1 2 409.446 2.741 50 5 HFBALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1 ZINC000014787639 560850618 /nfs/dbraw/zinc/85/06/18/560850618.db2.gz XNMFRESAWUHPMA-CQSZACIVSA-N 1 2 418.475 2.932 50 5 HFBALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1 ZINC000014787639 560850620 /nfs/dbraw/zinc/85/06/20/560850620.db2.gz XNMFRESAWUHPMA-CQSZACIVSA-N 1 2 418.475 2.932 50 5 HFBALO Cc1ccc(CNC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057456092 568837805 /nfs/dbraw/zinc/83/78/05/568837805.db2.gz RUAJGVPYFKRNAO-UHFFFAOYSA-N 1 2 419.485 2.890 50 5 HFBALO Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012821550 569005834 /nfs/dbraw/zinc/00/58/34/569005834.db2.gz LYKIVYHHYVFRTM-UHFFFAOYSA-N 1 2 410.474 2.870 50 5 HFBALO Cc1c(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)cccc1[N+](=O)[O-] ZINC000012993563 569406087 /nfs/dbraw/zinc/40/60/87/569406087.db2.gz MMNCPQJCGZCLLR-UHFFFAOYSA-N 1 2 402.495 2.956 50 5 HFBALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(OC)c1OC ZINC000013056781 569408032 /nfs/dbraw/zinc/40/80/32/569408032.db2.gz XOQAWZHFOPUWBU-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(OC)c1OC ZINC000013056781 569408034 /nfs/dbraw/zinc/40/80/34/569408034.db2.gz XOQAWZHFOPUWBU-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO COC(=O)c1cc(C(=O)N[C@@H](Cc2[nH+]ccn2C)c2ccccc2)cc([N+](=O)[O-])c1 ZINC000072303151 558755353 /nfs/dbraw/zinc/75/53/53/558755353.db2.gz FHZWQEWOEBQEAX-SFHVURJKSA-N 1 2 408.414 2.829 50 5 HFBALO O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccccc1OCCn1cc[nH+]c1 ZINC000095466401 568624429 /nfs/dbraw/zinc/62/44/29/568624429.db2.gz LHTXSQQSLUWYSN-UHFFFAOYSA-N 1 2 402.432 2.812 50 5 HFBALO Cc1cc(NCC2(O)CN(C(=O)OC(C)(C)C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000225812366 568782205 /nfs/dbraw/zinc/78/22/05/568782205.db2.gz QJRTXUBBDMJUIH-UHFFFAOYSA-N 1 2 415.450 2.754 50 5 HFBALO COC(=O)[C@H](Cc1cn(Cc2ccc([N+](=O)[O-])c(C)c2)c[nH+]1)NC(=O)OC(C)(C)C ZINC000002581164 568784978 /nfs/dbraw/zinc/78/49/78/568784978.db2.gz QICAMETZWUJWGH-INIZCTEOSA-N 1 2 418.450 2.757 50 5 HFBALO CNS(=O)(=O)c1ccc(N[C@@H](c2[nH+]ccn2C)c2ccccc2F)c([N+](=O)[O-])c1 ZINC000012604245 568870629 /nfs/dbraw/zinc/87/06/29/568870629.db2.gz ZKQXMRWLXMBACQ-QGZVFWFLSA-N 1 2 419.438 2.577 50 5 HFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCC3=CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000035593278 569045507 /nfs/dbraw/zinc/04/55/07/569045507.db2.gz PNZQOUKBUFFOCC-UHFFFAOYSA-N 1 2 408.524 2.833 50 5 HFBALO Cc1ccc(Nc2nc(NCC(C)(C)[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])cc1 ZINC000170621889 569248518 /nfs/dbraw/zinc/24/85/18/569248518.db2.gz OJRUNXCJIKCLJG-UHFFFAOYSA-N 1 2 401.471 2.542 50 5 HFBALO O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1C=C(O)NC(Nc2cccc(C(F)(F)F)c2)=[NH+]1 ZINC000009192459 569391716 /nfs/dbraw/zinc/39/17/16/569391716.db2.gz MOHNBKOOYBJASI-AWEZNQCLSA-N 1 2 421.335 2.909 50 5 HFBALO O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019865971 569431345 /nfs/dbraw/zinc/43/13/45/569431345.db2.gz FHPOAXGDGFOXTG-UHFFFAOYSA-N 1 2 403.822 2.935 50 5 HFBALO COc1ccc(OCCN2CC[NH+](CCOc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000040105749 571166405 /nfs/dbraw/zinc/16/64/05/571166405.db2.gz QXXCYSPVTMAFKR-UHFFFAOYSA-N 1 2 401.463 2.679 50 5 HFBALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000032238641 525954276 /nfs/dbraw/zinc/95/42/76/525954276.db2.gz LIEMATUOCHRIIZ-IBGZPJMESA-N 1 2 409.446 2.583 50 5 HFBALO COc1cc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC ZINC000004614171 558852245 /nfs/dbraw/zinc/85/22/45/558852245.db2.gz JWTLKFZNBODQRY-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO COc1cc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC ZINC000004614171 558852246 /nfs/dbraw/zinc/85/22/46/558852246.db2.gz JWTLKFZNBODQRY-UHFFFAOYSA-N 1 2 401.463 2.938 50 5 HFBALO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1 ZINC000019913960 568585432 /nfs/dbraw/zinc/58/54/32/568585432.db2.gz BQAWSCRPVSHKFH-UHFFFAOYSA-N 1 2 400.460 2.583 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)OC(C)(C)C ZINC000095971292 568671497 /nfs/dbraw/zinc/67/14/97/568671497.db2.gz YKRYYFMOWAYRTL-OAHLLOKOSA-N 1 2 407.471 2.576 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)OC(C)(C)C ZINC000095971292 568671500 /nfs/dbraw/zinc/67/15/00/568671500.db2.gz YKRYYFMOWAYRTL-OAHLLOKOSA-N 1 2 407.471 2.576 50 5 HFBALO CN(C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccccc1 ZINC000057452433 568837809 /nfs/dbraw/zinc/83/78/09/568837809.db2.gz YMWHGCBKIKRIRC-UHFFFAOYSA-N 1 2 405.458 2.928 50 5 HFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)CC1 ZINC000012517299 568840738 /nfs/dbraw/zinc/84/07/38/568840738.db2.gz GXQWIOVHCAEEBR-UHFFFAOYSA-N 1 2 424.910 2.796 50 5 HFBALO COc1ccccc1[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000012583159 568865476 /nfs/dbraw/zinc/86/54/76/568865476.db2.gz YKISLKUVQBEJKC-SFHVURJKSA-N 1 2 416.459 2.942 50 5 HFBALO C[NH+]1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000015935196 569023135 /nfs/dbraw/zinc/02/31/35/569023135.db2.gz FGRPDEGFAYVKMV-UHFFFAOYSA-N 1 2 408.414 2.981 50 5 HFBALO Cc1cc(NCC2(CS(C)(=O)=O)CCOCC2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000089600681 569261132 /nfs/dbraw/zinc/26/11/32/569261132.db2.gz PUMHZIKZVGLSBK-UHFFFAOYSA-N 1 2 420.491 2.614 50 5 HFBALO O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1C=C(O)NC(Nc2cccc(C(F)(F)F)c2)=[NH+]1 ZINC000009192457 569391710 /nfs/dbraw/zinc/39/17/10/569391710.db2.gz MOHNBKOOYBJASI-CQSZACIVSA-N 1 2 421.335 2.909 50 5 HFBALO Cc1ccccc1CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057516843 568848849 /nfs/dbraw/zinc/84/88/49/568848849.db2.gz VQJATDSIAONFDX-UHFFFAOYSA-N 1 2 419.485 2.890 50 5 HFBALO COc1ccc([C@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1 ZINC000012551229 568853114 /nfs/dbraw/zinc/85/31/14/568853114.db2.gz ULWYHBKXISCCNF-SFHVURJKSA-N 1 2 416.459 2.942 50 5 HFBALO CC[NH+]1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000065329805 569225025 /nfs/dbraw/zinc/22/50/25/569225025.db2.gz PNRWRDMZLHJAGO-UHFFFAOYSA-N 1 2 412.402 2.964 50 5 HFBALO Cc1c(C(=O)Nc2ccc3nc(CC[NH+]4CCOCC4)[nH]c3c2)cccc1[N+](=O)[O-] ZINC000078724175 569419978 /nfs/dbraw/zinc/41/99/78/569419978.db2.gz XPJKUXXPPIFGTB-UHFFFAOYSA-N 1 2 409.446 2.907 50 5 HFBALO COc1cc(C(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC ZINC000019549537 569422826 /nfs/dbraw/zinc/42/28/26/569422826.db2.gz VULUTERUVSESGM-UHFFFAOYSA-N 1 2 415.446 2.579 50 5 HFBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1)NCc1ccccc1 ZINC000012751325 132366525 /nfs/dbraw/zinc/36/65/25/132366525.db2.gz IXLPUFYBAAJCNL-UHFFFAOYSA-N 1 2 405.458 2.581 50 5 HFBALO Cc1nn(C)c(N2CCC[N@H+](Cc3cn4cc(Cl)ccc4n3)CC2)c1[N+](=O)[O-] ZINC000072312228 558800655 /nfs/dbraw/zinc/80/06/55/558800655.db2.gz BKMUHTPIQMCPFJ-UHFFFAOYSA-N 1 2 403.874 2.650 50 5 HFBALO Cc1nn(C)c(N2CCC[N@@H+](Cc3cn4cc(Cl)ccc4n3)CC2)c1[N+](=O)[O-] ZINC000072312228 558800657 /nfs/dbraw/zinc/80/06/57/558800657.db2.gz BKMUHTPIQMCPFJ-UHFFFAOYSA-N 1 2 403.874 2.650 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)OC(C)(C)C ZINC000095971291 568671590 /nfs/dbraw/zinc/67/15/90/568671590.db2.gz YKRYYFMOWAYRTL-HNNXBMFYSA-N 1 2 407.471 2.576 50 5 HFBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)OC(C)(C)C ZINC000095971291 568671593 /nfs/dbraw/zinc/67/15/93/568671593.db2.gz YKRYYFMOWAYRTL-HNNXBMFYSA-N 1 2 407.471 2.576 50 5 HFBALO Cn1c2c([nH+]c1[C@H]1CCCN1S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)CCCC2 ZINC000170616382 569247428 /nfs/dbraw/zinc/24/74/28/569247428.db2.gz KQGBZZABIDKUQA-QGZVFWFLSA-N 1 2 408.455 2.872 50 5 HFBALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(OC)c1 ZINC000007974326 568959535 /nfs/dbraw/zinc/95/95/35/568959535.db2.gz DFPZVFOHGJFINN-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(OC)c1 ZINC000007974326 568959536 /nfs/dbraw/zinc/95/95/36/568959536.db2.gz DFPZVFOHGJFINN-UHFFFAOYSA-N 1 2 403.435 3.000 50 5 HFBALO CC[C@@H](C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036252161 569119678 /nfs/dbraw/zinc/11/96/78/569119678.db2.gz IVAKCFBEXZFCQV-OXQOHEQNSA-N 1 2 416.522 2.826 50 5 HFBALO CCCN(C)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036250765 569119862 /nfs/dbraw/zinc/11/98/62/569119862.db2.gz GWKIOBMZPNMYGQ-HXUWFJFHSA-N 1 2 416.522 2.780 50 5 HFBALO O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040115903 571173747 /nfs/dbraw/zinc/17/37/47/571173747.db2.gz CMFDXNXNBXMTCT-MOPGFXCFSA-N 1 2 401.413 2.864 50 5 HFBALO