smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005447438 204209950 /nfs/dbraw/zinc/20/99/50/204209950.db2.gz QYHGDUIFCYJAES-MJGOQNOKSA-N 0 3 351.406 3.351 50 5 FGBAHN CN(C)[C@@H](CNC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009515696 204372364 /nfs/dbraw/zinc/37/23/64/204372364.db2.gz HGLRPICVHZNJHG-KRWDZBQOSA-N 0 3 359.451 3.106 50 5 FGBAHN CN(C)C(=O)C1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1 ZINC000009595748 204375352 /nfs/dbraw/zinc/37/53/52/204375352.db2.gz PZJQFAHMPURMEA-UHFFFAOYSA-N 0 3 364.445 3.246 50 5 FGBAHN Cc1cc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)ccc1[N+](=O)[O-] ZINC000018019293 204659066 /nfs/dbraw/zinc/65/90/66/204659066.db2.gz PGLBEPUFAMILJH-LJQANCHMSA-N 0 3 353.422 3.470 50 5 FGBAHN COc1ccc(NC(=O)CCN2CCS[C@H](C(C)C)C2)c([N+](=O)[O-])c1 ZINC000072305249 494150042 /nfs/dbraw/zinc/15/00/42/494150042.db2.gz IDIUXGRAFBTGHQ-INIZCTEOSA-N 0 3 367.471 3.005 50 5 FGBAHN CCOc1ccc(C(=O)NCC(C)(C)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000058162922 206391684 /nfs/dbraw/zinc/39/16/84/206391684.db2.gz RYOSNUFGNJSMIG-CQSZACIVSA-N 0 3 363.458 3.234 50 5 FGBAHN CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc32)CC1 ZINC000001308482 132381609 /nfs/dbraw/zinc/38/16/09/132381609.db2.gz XNHIYBSIDZDIST-UHFFFAOYSA-N 0 3 363.421 3.347 50 5 FGBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC1C2CC3CC(C2)CC1C3 ZINC000004675093 132387070 /nfs/dbraw/zinc/38/70/70/132387070.db2.gz DAJNKNXHCNKLJK-UHFFFAOYSA-N 0 3 356.470 3.241 50 5 FGBAHN NC(=O)[C@H]1CCCN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1 ZINC000095430322 494974776 /nfs/dbraw/zinc/97/47/76/494974776.db2.gz UFVFVONGLZTRAY-NSHDSACASA-N 0 3 363.801 3.206 50 5 FGBAHN Cc1cccc(N2CCN(CC[C@H](C)Nc3ccc([N+](=O)[O-])cn3)CC2)c1 ZINC000029621041 493847806 /nfs/dbraw/zinc/84/78/06/493847806.db2.gz LHQNUETZUAWDOK-KRWDZBQOSA-N 0 3 369.469 3.311 50 5 FGBAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004524269 204144279 /nfs/dbraw/zinc/14/42/79/204144279.db2.gz QYHGDUIFCYJAES-HKUYNNGSSA-N 0 3 351.406 3.351 50 5 FGBAHN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)[C@H](C)C1CCN(C)CC1 ZINC000095450529 494976219 /nfs/dbraw/zinc/97/62/19/494976219.db2.gz ODKSUZDWIYOZET-ZIAGYGMSSA-N 0 3 365.499 3.264 50 5 FGBAHN O=C(Cc1ccccc1[N+](=O)[O-])N[C@@H](CN1CCCC1)c1ccccc1 ZINC000029177510 493823225 /nfs/dbraw/zinc/82/32/25/493823225.db2.gz DFSJENLFJUKTKN-SFHVURJKSA-N 0 3 353.422 3.091 50 5 FGBAHN CC[C@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000029909618 493866610 /nfs/dbraw/zinc/86/66/10/493866610.db2.gz YVZJPSAXROZUOX-LJQANCHMSA-N 0 3 367.449 3.090 50 5 FGBAHN CCc1cc(N2CCN(C)C[C@H]2C(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000252507127 497308398 /nfs/dbraw/zinc/30/83/98/497308398.db2.gz YXIOJLILVYGCBX-SFHVURJKSA-N 0 3 369.469 3.391 50 5 FGBAHN Cc1ccc(NC(=O)C2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000058178120 205255027 /nfs/dbraw/zinc/25/50/27/205255027.db2.gz PBKQFXLXPYNUEB-UHFFFAOYSA-N 0 3 368.437 3.191 50 5 FGBAHN O=C(NCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029838637 493860492 /nfs/dbraw/zinc/86/04/92/493860492.db2.gz WCCXGGDUFXNCKA-UHFFFAOYSA-N 0 3 373.840 3.426 50 5 FGBAHN CCN(CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12 ZINC000033983599 494064163 /nfs/dbraw/zinc/06/41/63/494064163.db2.gz YPKPDBDMGLAMHB-UHFFFAOYSA-N 0 3 370.409 3.049 50 5 FGBAHN O=c1cc(CN2CCC3(CC2)OCCO3)c2c(ccc3ccccc32)o1 ZINC000054220012 206782132 /nfs/dbraw/zinc/78/21/32/206782132.db2.gz OHFYARXGOMJXNH-UHFFFAOYSA-N 0 3 351.402 3.285 50 5 FGBAHN Cc1ccnc(NC2CCN(CCOc3ccc(F)cc3)CC2)c1[N+](=O)[O-] ZINC000079064053 525690903 /nfs/dbraw/zinc/69/09/03/525690903.db2.gz BVMLQKCYOXNIIP-UHFFFAOYSA-N 0 3 374.416 3.393 50 5 FGBAHN Nc1ccc(CN[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1[N+](=O)[O-] ZINC000095462201 209053827 /nfs/dbraw/zinc/05/38/27/209053827.db2.gz BLXVXIOLYCATMQ-IBGZPJMESA-N 0 3 355.394 3.189 50 5 FGBAHN O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H](CN1CCCC1)c1ccccc1 ZINC000029177547 493823690 /nfs/dbraw/zinc/82/36/90/493823690.db2.gz URBWAMROKPQHEK-LJQANCHMSA-N 0 3 353.422 3.091 50 5 FGBAHN CN(C)[C@H](CNC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009515698 494127375 /nfs/dbraw/zinc/12/73/75/494127375.db2.gz HGLRPICVHZNJHG-QGZVFWFLSA-N 0 3 359.451 3.106 50 5 FGBAHN O=C(NC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1cccs1 ZINC000058162280 493829040 /nfs/dbraw/zinc/82/90/40/493829040.db2.gz WHEJWADXKPIBJH-UHFFFAOYSA-N 0 3 359.451 3.093 50 5 FGBAHN NC(=O)c1ccc(CN2CCC[C@@H]2Cc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000053076306 494089628 /nfs/dbraw/zinc/08/96/28/494089628.db2.gz OAWKASZBGYROLI-QGZVFWFLSA-N 0 3 357.385 3.040 50 5 FGBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N[C@H]1CCc2ccccc21 ZINC000012853477 494265776 /nfs/dbraw/zinc/26/57/76/494265776.db2.gz URZDIEITXLXIPT-LRDDRELGSA-N 0 3 355.394 3.208 50 5 FGBAHN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1CN(C)C ZINC000006992979 207182999 /nfs/dbraw/zinc/18/29/99/207182999.db2.gz QAKTXTPARWDZBN-AWEZNQCLSA-N 0 3 373.478 3.453 50 5 FGBAHN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)[C@@H](C)C1CCN(C)CC1 ZINC000095450528 209050712 /nfs/dbraw/zinc/05/07/12/209050712.db2.gz ODKSUZDWIYOZET-UONOGXRCSA-N 0 3 365.499 3.264 50 5 FGBAHN CCOc1ccc(C(=O)NCC(C)(C)N2CCC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000058162921 493829334 /nfs/dbraw/zinc/82/93/34/493829334.db2.gz RYOSNUFGNJSMIG-AWEZNQCLSA-N 0 3 363.458 3.234 50 5 FGBAHN COc1ccc(NC(=O)CCN2CCS[C@@H](C(C)C)C2)c([N+](=O)[O-])c1 ZINC000072305250 494150290 /nfs/dbraw/zinc/15/02/90/494150290.db2.gz IDIUXGRAFBTGHQ-MRXNPFEDSA-N 0 3 367.471 3.005 50 5 FGBAHN O=C(NCCCN1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000029838874 493861503 /nfs/dbraw/zinc/86/15/03/493861503.db2.gz AOOYWCJQNSNQJE-UHFFFAOYSA-N 0 3 373.840 3.426 50 5 FGBAHN CCN1CCC[C@H]1CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012557689 494242223 /nfs/dbraw/zinc/24/22/23/494242223.db2.gz HYDMGRXIMDAYST-JTQLQIEISA-N 0 3 362.308 3.418 50 5 FGBAHN COc1cc(CNCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC ZINC000019721021 211250960 /nfs/dbraw/zinc/25/09/60/211250960.db2.gz LLQYHDWSRWJKMH-UHFFFAOYSA-N 0 3 355.394 3.426 50 5 FGBAHN CSc1ccc(C(=O)NC[C@@H](c2ccccc2)N(C)C)cc1[N+](=O)[O-] ZINC000003343531 493840046 /nfs/dbraw/zinc/84/00/46/493840046.db2.gz BFLCIUJXJKSBTE-INIZCTEOSA-N 0 3 359.451 3.349 50 5 FGBAHN COC(=O)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000004347639 493874774 /nfs/dbraw/zinc/87/47/74/493874774.db2.gz CQUPMXOAKAQFED-UHFFFAOYSA-N 0 3 369.421 3.458 50 5 FGBAHN C[C@H](C1CCN(C)CC1)N(C)C(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1 ZINC000095450531 494975495 /nfs/dbraw/zinc/97/54/95/494975495.db2.gz ODKSUZDWIYOZET-KGLIPLIRSA-N 0 3 365.499 3.264 50 5 FGBAHN O=[N+]([O-])c1ccc(SC[C@H](O)CNCc2ccc(Cl)cc2)cc1 ZINC000004389997 493876215 /nfs/dbraw/zinc/87/62/15/493876215.db2.gz LRAWGVNKOSZBKC-OAHLLOKOSA-N 0 3 352.843 3.491 50 5 FGBAHN Cc1ccc(NC(=O)c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1Cl ZINC000004706806 493888810 /nfs/dbraw/zinc/88/88/10/493888810.db2.gz GBRPNGWQYJCSGI-UHFFFAOYSA-N 0 3 374.828 3.219 50 5 FGBAHN O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1 ZINC000005041949 493909904 /nfs/dbraw/zinc/90/99/04/493909904.db2.gz BEJLWTTYSNDKFY-UHFFFAOYSA-N 0 3 354.410 3.381 50 5 FGBAHN CCN(CC)[C@H](CNC(=O)c1cc([N+](=O)[O-])cnc1C)c1ccsc1 ZINC000040089492 211721685 /nfs/dbraw/zinc/72/16/85/211721685.db2.gz KQIVZUBPYCLXAZ-MRXNPFEDSA-N 0 3 362.455 3.173 50 5 FGBAHN CN(C)[C@@H](CNc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-])c1cccs1 ZINC000028740028 493799561 /nfs/dbraw/zinc/79/95/61/493799561.db2.gz FCIUSNKDXQSVKB-INIZCTEOSA-N 0 3 374.466 3.263 50 5 FGBAHN O=C(NCCCN1CCc2ccccc2C1)Nc1ccccc1[N+](=O)[O-] ZINC000031662730 493954251 /nfs/dbraw/zinc/95/42/51/493954251.db2.gz NCWUXEUGADEKLS-UHFFFAOYSA-N 0 3 354.410 3.165 50 5 FGBAHN CN(C)[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000012643672 494249082 /nfs/dbraw/zinc/24/90/82/494249082.db2.gz WBRKJPBRUIWFTO-IBGZPJMESA-N 0 3 368.437 3.202 50 5 FGBAHN O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1 ZINC000023409292 211389672 /nfs/dbraw/zinc/38/96/72/211389672.db2.gz RXHJXHYWDLEDAX-HOTGVXAUSA-N 0 3 371.220 3.086 50 5 FGBAHN CCc1cc(N2CCC[C@@H]2CN(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000079096129 494403826 /nfs/dbraw/zinc/40/38/26/494403826.db2.gz MORXAOHOEWMMBX-QGZVFWFLSA-N 0 3 355.442 3.145 50 5 FGBAHN CC[C@H](NC[C@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000026715789 494836145 /nfs/dbraw/zinc/83/61/45/494836145.db2.gz DUTCOQCMGFTIBO-LPHOPBHVSA-N 0 3 360.410 3.084 50 5 FGBAHN NC(=O)[C@@H]1CCCN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1 ZINC000095430323 494974907 /nfs/dbraw/zinc/97/49/07/494974907.db2.gz UFVFVONGLZTRAY-LLVKDONJSA-N 0 3 363.801 3.206 50 5 FGBAHN Cc1ccnc(NC(=O)C2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000058163547 221101876 /nfs/dbraw/zinc/10/18/76/221101876.db2.gz ZGJJYRUUCQYTBQ-UHFFFAOYSA-N 0 3 368.437 3.191 50 5 FGBAHN CN(C)CCN(Cc1ccccc1F)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000047323052 220992999 /nfs/dbraw/zinc/99/29/99/220992999.db2.gz AMBKBXDOPREWEW-UHFFFAOYSA-N 0 3 360.389 3.330 50 5 FGBAHN Cc1cccc(N2CCN(CC[C@@H](C)Nc3ccc([N+](=O)[O-])cn3)CC2)c1 ZINC000029621043 493847942 /nfs/dbraw/zinc/84/79/42/493847942.db2.gz LHQNUETZUAWDOK-QGZVFWFLSA-N 0 3 369.469 3.311 50 5 FGBAHN C[C@H](CCc1ccc(O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004981298 493905613 /nfs/dbraw/zinc/90/56/13/493905613.db2.gz DGTYZWPUJOENPT-MRXNPFEDSA-N 0 3 355.438 3.444 50 5 FGBAHN CN(CCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1 ZINC000040043402 494127638 /nfs/dbraw/zinc/12/76/38/494127638.db2.gz QMZBYWIDSWREIY-OUKQBFOZSA-N 0 3 353.422 3.246 50 5 FGBAHN CC(=O)c1ccc(NCC2(N3CCCCC3)CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000078457560 494299248 /nfs/dbraw/zinc/29/92/48/494299248.db2.gz SFVKZPCHGUVUBX-UHFFFAOYSA-N 0 3 374.485 3.160 50 5 FGBAHN CCc1cc(N2CCC[C@H]2CN(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000079096134 494404091 /nfs/dbraw/zinc/40/40/91/494404091.db2.gz MORXAOHOEWMMBX-KRWDZBQOSA-N 0 3 355.442 3.145 50 5 FGBAHN Cc1nn(CC(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1[N+](=O)[O-] ZINC000002765048 219463453 /nfs/dbraw/zinc/46/34/53/219463453.db2.gz LSCTYNUPCQKEFU-UHFFFAOYSA-N 0 3 371.441 3.033 50 5 FGBAHN CN(C)[C@H](CNc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-])c1cccs1 ZINC000028740033 493799500 /nfs/dbraw/zinc/79/95/00/493799500.db2.gz FCIUSNKDXQSVKB-MRXNPFEDSA-N 0 3 374.466 3.263 50 5 FGBAHN O=[N+]([O-])c1ccc(SC[C@@H](O)CNCc2ccc(Cl)cc2)cc1 ZINC000004389996 493876247 /nfs/dbraw/zinc/87/62/47/493876247.db2.gz LRAWGVNKOSZBKC-HNNXBMFYSA-N 0 3 352.843 3.491 50 5 FGBAHN CCN1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1 ZINC000004678194 493886431 /nfs/dbraw/zinc/88/64/31/493886431.db2.gz SVNJFOQOSOQRGY-UHFFFAOYSA-N 0 3 368.437 3.297 50 5 FGBAHN C[C@]1(CNC(=O)c2ccc([N+](=O)[O-])cc2)CCCN1Cc1ccccc1 ZINC000097165437 222165992 /nfs/dbraw/zinc/16/59/92/222165992.db2.gz KKSLMRBQJFQEHV-HXUWFJFHSA-N 0 3 353.422 3.379 50 5 FGBAHN Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000004757943 493892331 /nfs/dbraw/zinc/89/23/31/493892331.db2.gz DJMUDSFKCBFGGG-UHFFFAOYSA-N 0 3 374.828 3.219 50 5 FGBAHN O=C(Nc1ccccc1)NC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000055032661 221057717 /nfs/dbraw/zinc/05/77/17/221057717.db2.gz VVRZPKKKAXXGDG-UHFFFAOYSA-N 0 3 368.437 3.423 50 5 FGBAHN C[C@H](CCc1ccccc1)Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000004687362 493886948 /nfs/dbraw/zinc/88/69/48/493886948.db2.gz KZLJTSGHAWLPDM-MRXNPFEDSA-N 0 3 354.454 3.438 50 5 FGBAHN C[C@@H](CCc1ccc(O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004981296 493906165 /nfs/dbraw/zinc/90/61/65/493906165.db2.gz DGTYZWPUJOENPT-INIZCTEOSA-N 0 3 355.438 3.444 50 5 FGBAHN CCN(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CC(C)C ZINC000029840013 493861558 /nfs/dbraw/zinc/86/15/58/493861558.db2.gz LADRSJFZCPHZJZ-AWEZNQCLSA-N 0 3 371.503 3.167 50 5 FGBAHN O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCN(Cc2ccccc2)CC1 ZINC000032848472 494022119 /nfs/dbraw/zinc/02/21/19/494022119.db2.gz RXFTUKCGNZNPKN-VAWYXSNFSA-N 0 3 365.433 3.343 50 5 FGBAHN O=[N+]([O-])c1ccc(N2CCN(CCc3c[nH]c4ccccc34)CC2)cc1 ZINC000096345803 132224976 /nfs/dbraw/zinc/22/49/76/132224976.db2.gz SYMRWXIQDQRRJI-UHFFFAOYSA-N 0 3 350.422 3.441 50 5 FGBAHN CCN(CC)[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1 ZINC000010917416 494165149 /nfs/dbraw/zinc/16/51/49/494165149.db2.gz SXWFISFEOYYMJC-IBGZPJMESA-N 0 3 371.437 3.416 50 5 FGBAHN CCN(CC)Cc1cccc(NC(=O)COc2ccccc2[N+](=O)[O-])c1 ZINC000024928650 494681169 /nfs/dbraw/zinc/68/11/69/494681169.db2.gz PCXHNNYCQIWHSL-UHFFFAOYSA-N 0 3 357.410 3.454 50 5 FGBAHN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)[C@@H](C)C1CCN(C)CC1 ZINC000095450530 494975980 /nfs/dbraw/zinc/97/59/80/494975980.db2.gz ODKSUZDWIYOZET-KBPBESRZSA-N 0 3 365.499 3.264 50 5 FGBAHN CC[C@@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000029909614 493866194 /nfs/dbraw/zinc/86/61/94/493866194.db2.gz YVZJPSAXROZUOX-IBGZPJMESA-N 0 3 367.449 3.090 50 5 FGBAHN C[C@@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1 ZINC000095462204 494976856 /nfs/dbraw/zinc/97/68/56/494976856.db2.gz RQLWJMYZALJNIV-CYBMUJFWSA-N 0 3 354.410 3.155 50 5 FGBAHN CC[C@@H](NC[C@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000026715785 494835359 /nfs/dbraw/zinc/83/53/59/494835359.db2.gz DUTCOQCMGFTIBO-QFBILLFUSA-N 0 3 360.410 3.084 50 5 FGBAHN CN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)C1CCN(C)CC1 ZINC000016552652 206319325 /nfs/dbraw/zinc/31/93/25/206319325.db2.gz QOCWTGDQMLNKSR-UHFFFAOYSA-N 0 3 350.418 3.112 50 5 FGBAHN Cc1cccc(CN2CCC(NC(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000032936020 494030527 /nfs/dbraw/zinc/03/05/27/494030527.db2.gz KCJAZUYHECQWBJ-UHFFFAOYSA-N 0 3 353.422 3.298 50 5 FGBAHN Cc1cc(C(=O)NCCCN2CCc3ccccc3C2)ccc1[N+](=O)[O-] ZINC000032398863 493984502 /nfs/dbraw/zinc/98/45/02/493984502.db2.gz FTTZIUXNEPFNBY-UHFFFAOYSA-N 0 3 353.422 3.081 50 5 FGBAHN CN(C)CCN(Cc1ccc(F)cc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000040157213 494137715 /nfs/dbraw/zinc/13/77/15/494137715.db2.gz KXTCWPIZLCMTRO-UHFFFAOYSA-N 0 3 360.389 3.330 50 5 FGBAHN O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@@H](CN1CCCC1)c1ccccc1 ZINC000029177546 493823195 /nfs/dbraw/zinc/82/31/95/493823195.db2.gz URBWAMROKPQHEK-IBGZPJMESA-N 0 3 353.422 3.091 50 5 FGBAHN CCN(CC)[C@@H](CNC(=O)c1cc([N+](=O)[O-])cnc1C)c1ccsc1 ZINC000040089491 494131179 /nfs/dbraw/zinc/13/11/79/494131179.db2.gz KQIVZUBPYCLXAZ-INIZCTEOSA-N 0 3 362.455 3.173 50 5 FGBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N[C@@H]1CCc2ccccc21 ZINC000012853462 494265946 /nfs/dbraw/zinc/26/59/46/494265946.db2.gz URZDIEITXLXIPT-MLGOLLRUSA-N 0 3 355.394 3.208 50 5 FGBAHN CCN(CC)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1 ZINC000010917419 494165168 /nfs/dbraw/zinc/16/51/68/494165168.db2.gz SXWFISFEOYYMJC-LJQANCHMSA-N 0 3 371.437 3.416 50 5 FGBAHN COC(=O)c1cc([N+](=O)[O-])ccc1NC[C@H](c1cccc(OC)c1)N(C)C ZINC000024771956 494664282 /nfs/dbraw/zinc/66/42/82/494664282.db2.gz IFXXCQLXCXKZJD-GOSISDBHSA-N 0 3 373.409 3.105 50 5 FGBAHN O=[N+]([O-])c1c(NC2CCN(Cc3ccccc3)CC2)nc2sccn21 ZINC000008309055 204324449 /nfs/dbraw/zinc/32/44/49/204324449.db2.gz WJSNDBMTKICGRA-UHFFFAOYSA-N 0 3 357.439 3.381 50 5 FGBAHN Cc1cc(NC(=O)CNC[C@@H](c2ccccc2)N(C)C)c([N+](=O)[O-])cc1C ZINC000025389011 494730960 /nfs/dbraw/zinc/73/09/60/494730960.db2.gz YRDQIRLBYVWYBD-IBGZPJMESA-N 0 3 370.453 3.043 50 5 FGBAHN CCN1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)CC1 ZINC000000949108 493780518 /nfs/dbraw/zinc/78/05/18/493780518.db2.gz ZFUAZTFVNOJBCY-UHFFFAOYSA-N 0 3 363.421 3.347 50 5 FGBAHN CSc1ccc(C(=O)NC[C@H](c2ccccc2)N(C)C)cc1[N+](=O)[O-] ZINC000003343533 493840233 /nfs/dbraw/zinc/84/02/33/493840233.db2.gz BFLCIUJXJKSBTE-MRXNPFEDSA-N 0 3 359.451 3.349 50 5 FGBAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004524506 493881358 /nfs/dbraw/zinc/88/13/58/493881358.db2.gz QYHGDUIFCYJAES-PKOBYXMFSA-N 0 3 351.406 3.351 50 5 FGBAHN Cc1cc(NC(=O)CNC[C@H](c2ccccc2)N(C)C)c([N+](=O)[O-])cc1C ZINC000025389018 494731661 /nfs/dbraw/zinc/73/16/61/494731661.db2.gz YRDQIRLBYVWYBD-LJQANCHMSA-N 0 3 370.453 3.043 50 5 FGBAHN Cc1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000017362818 494413386 /nfs/dbraw/zinc/41/33/86/494413386.db2.gz QTVDEMRAVGMYDU-UHFFFAOYSA-N 0 3 353.422 3.298 50 5 FGBAHN CN1CCCN(c2c3cc(Br)ccc3ncc2[N+](=O)[O-])CC1 ZINC000032803845 208044802 /nfs/dbraw/zinc/04/48/02/208044802.db2.gz DBCJRUQIVDEYHY-UHFFFAOYSA-N 0 3 365.231 3.047 50 5 FGBAHN Cc1ccccc1OCCNc1cc(N2CCN[C@H](C)C2)ccc1[N+](=O)[O-] ZINC000004117115 132386459 /nfs/dbraw/zinc/38/64/59/132386459.db2.gz SREIBAVSORWQCZ-MRXNPFEDSA-N 0 3 370.453 3.192 50 5 FGBAHN CCN1CCC[C@@H]1CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012557688 494242314 /nfs/dbraw/zinc/24/23/14/494242314.db2.gz HYDMGRXIMDAYST-SNVBAGLBSA-N 0 3 362.308 3.418 50 5 FGBAHN CC[C@@H](NC[C@@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000026715776 494835437 /nfs/dbraw/zinc/83/54/37/494835437.db2.gz DUTCOQCMGFTIBO-VQIMIIECSA-N 0 3 360.410 3.084 50 5 FGBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1nc2ccccc2[nH]1 ZINC000004312324 132386803 /nfs/dbraw/zinc/38/68/03/132386803.db2.gz QRERSVTUNDTFLK-UHFFFAOYSA-N 0 3 355.423 3.032 50 5 FGBAHN O=C(Cc1ccccc1[N+](=O)[O-])N[C@H](CN1CCCC1)c1ccccc1 ZINC000029177511 493822842 /nfs/dbraw/zinc/82/28/42/493822842.db2.gz DFSJENLFJUKTKN-GOSISDBHSA-N 0 3 353.422 3.091 50 5 FGBAHN COc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(N3CCNCC3)nc2c1 ZINC000039930076 494124203 /nfs/dbraw/zinc/12/42/03/494124203.db2.gz AJDRJEMZIBCXFK-UHFFFAOYSA-N 0 3 364.405 3.228 50 5 FGBAHN CC[C@H](NC[C@@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000026715780 494835303 /nfs/dbraw/zinc/83/53/03/494835303.db2.gz DUTCOQCMGFTIBO-APWZRJJASA-N 0 3 360.410 3.084 50 5 FGBAHN Cc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000002881608 493824626 /nfs/dbraw/zinc/82/46/26/493824626.db2.gz ZOZZSEQNQKZZGQ-UHFFFAOYSA-N 0 3 369.465 3.490 50 5 FGBAHN C[C@@H](CCc1ccccc1)Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000004687361 132823910 /nfs/dbraw/zinc/82/39/10/132823910.db2.gz KZLJTSGHAWLPDM-INIZCTEOSA-N 0 3 354.454 3.438 50 5 FGBAHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000017075745 494407784 /nfs/dbraw/zinc/40/77/84/494407784.db2.gz WUZJEQLAVYXNOO-UHFFFAOYSA-N 0 3 369.465 3.321 50 5 FGBAHN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1 ZINC000023409295 494565675 /nfs/dbraw/zinc/56/56/75/494565675.db2.gz RXHJXHYWDLEDAX-HZPDHXFCSA-N 0 3 371.220 3.086 50 5 FGBAHN Cc1cc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)ccc1[N+](=O)[O-] ZINC000018019294 211189539 /nfs/dbraw/zinc/18/95/39/211189539.db2.gz PGLBEPUFAMILJH-IBGZPJMESA-N 0 3 353.422 3.470 50 5 FGBAHN Cc1cccc(CN2CCC(NC(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000058201139 221106433 /nfs/dbraw/zinc/10/64/33/221106433.db2.gz UJIIAKLGTJLURD-UHFFFAOYSA-N 0 3 367.449 3.227 50 5 FGBAHN CCc1ccc([C@@H](CNC(=O)c2cccc(C)c2[N+](=O)[O-])N(C)C)cc1 ZINC000012765416 494256815 /nfs/dbraw/zinc/25/68/15/494256815.db2.gz DXBLEPIIJCTUMO-GOSISDBHSA-N 0 3 355.438 3.498 50 5 FGBAHN CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(CC2CCCCC2)CC1 ZINC000048368493 570952943 /nfs/dbraw/zinc/95/29/43/570952943.db2.gz FFQDVTGTIORWQV-UHFFFAOYSA-N 0 3 374.485 3.365 50 5 FGBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N[C@H]1CCc2ccccc21 ZINC000012853472 494265985 /nfs/dbraw/zinc/26/59/85/494265985.db2.gz URZDIEITXLXIPT-WBMJQRKESA-N 0 3 355.394 3.208 50 5 FGBAHN C[C@@]1(CNC(=O)c2ccc([N+](=O)[O-])cc2)CCCN1Cc1ccccc1 ZINC000097165438 222166323 /nfs/dbraw/zinc/16/63/23/222166323.db2.gz KKSLMRBQJFQEHV-FQEVSTJZSA-N 0 3 353.422 3.379 50 5 FGBAHN Cc1ccccc1OCCNc1cc(N2CCN[C@@H](C)C2)ccc1[N+](=O)[O-] ZINC000004117117 132386440 /nfs/dbraw/zinc/38/64/40/132386440.db2.gz SREIBAVSORWQCZ-INIZCTEOSA-N 0 3 370.453 3.192 50 5 FGBAHN O=C(NC1CCN(Cc2ccccc2)CC1)OCc1ccc([N+](=O)[O-])cc1 ZINC000005736726 493941169 /nfs/dbraw/zinc/94/11/69/493941169.db2.gz SMFQSDHOJOKIKV-UHFFFAOYSA-N 0 3 369.421 3.486 50 5 FGBAHN CN(C)[C@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000012643676 494249443 /nfs/dbraw/zinc/24/94/43/494249443.db2.gz WBRKJPBRUIWFTO-LJQANCHMSA-N 0 3 368.437 3.202 50 5 FGBAHN O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1 ZINC000023409298 211390072 /nfs/dbraw/zinc/39/00/72/211390072.db2.gz RXHJXHYWDLEDAX-JKSUJKDBSA-N 0 3 371.220 3.086 50 5 FGBAHN Cc1ccc(C(=O)NCCCN2CCc3ccccc3C2)cc1[N+](=O)[O-] ZINC000029837744 493860615 /nfs/dbraw/zinc/86/06/15/493860615.db2.gz DCBXYDDXGAHORF-UHFFFAOYSA-N 0 3 353.422 3.081 50 5 FGBAHN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1CN(C)C ZINC000006992980 493993230 /nfs/dbraw/zinc/99/32/30/493993230.db2.gz QAKTXTPARWDZBN-CQSZACIVSA-N 0 3 373.478 3.453 50 5 FGBAHN O=C(NC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000052359383 494021142 /nfs/dbraw/zinc/02/11/42/494021142.db2.gz DXNWITJLZXXVKZ-UHFFFAOYSA-N 0 3 353.422 3.032 50 5 FGBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N[C@@H]1CCc2ccccc21 ZINC000012853467 494265746 /nfs/dbraw/zinc/26/57/46/494265746.db2.gz URZDIEITXLXIPT-BLLLJJGKSA-N 0 3 355.394 3.208 50 5 FGBAHN COC(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H](c1cccc(OC)c1)N(C)C ZINC000024771969 494664298 /nfs/dbraw/zinc/66/42/98/494664298.db2.gz IFXXCQLXCXKZJD-SFHVURJKSA-N 0 3 373.409 3.105 50 5 FGBAHN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(CN2CCCCC2)nc1 ZINC000096012124 494996529 /nfs/dbraw/zinc/99/65/29/494996529.db2.gz NTEOMYBMXUESEI-UHFFFAOYSA-N 0 3 354.410 3.157 50 5 FGBAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035426852 210187481 /nfs/dbraw/zinc/18/74/81/210187481.db2.gz QYHGDUIFCYJAES-IEBWSBKVSA-N 0 3 351.406 3.351 50 5 FGBAHN NC(=O)c1ccc(CN2CCC[C@H]2Cc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000053076304 494089655 /nfs/dbraw/zinc/08/96/55/494089655.db2.gz OAWKASZBGYROLI-KRWDZBQOSA-N 0 3 357.385 3.040 50 5 FGBAHN CCC(CC)CN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1 ZINC000013322658 220063253 /nfs/dbraw/zinc/06/32/53/220063253.db2.gz FQOJDEIAPBEZCI-UHFFFAOYSA-N 0 3 364.446 3.189 50 5 FGBAHN Cc1ccccc1C(=O)NC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000048365420 493821281 /nfs/dbraw/zinc/82/12/81/493821281.db2.gz BNBJMHGTEKPEOE-UHFFFAOYSA-N 0 3 367.449 3.340 50 5 FGBAHN Nc1ccc(CN[C@@H](c2ccc3c(c2)OCCO3)C2CC2)cc1[N+](=O)[O-] ZINC000095462200 494976494 /nfs/dbraw/zinc/97/64/94/494976494.db2.gz BLXVXIOLYCATMQ-LJQANCHMSA-N 0 3 355.394 3.189 50 5 FGBAHN CN(Cc1ccccc1)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000002735200 493817168 /nfs/dbraw/zinc/81/71/68/493817168.db2.gz ULMSFEKPZQIGBE-IBGZPJMESA-N 0 3 367.449 3.465 50 5 FGBAHN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(C2CCCCC2)CC1 ZINC000004750363 493891196 /nfs/dbraw/zinc/89/11/96/493891196.db2.gz YKUADWFDAYDXJK-UHFFFAOYSA-N 0 3 362.430 3.086 50 5 FGBAHN CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000002735201 493817320 /nfs/dbraw/zinc/81/73/20/493817320.db2.gz ULMSFEKPZQIGBE-LJQANCHMSA-N 0 3 367.449 3.465 50 5 FGBAHN Cc1ccc([N+](=O)[O-])c(OCCOCCN2CCc3ccccc3C2)c1 ZINC000002844384 493821886 /nfs/dbraw/zinc/82/18/86/493821886.db2.gz NCAFXHQRYAJYNE-UHFFFAOYSA-N 0 3 356.422 3.357 50 5 FGBAHN CCN1CCN(c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000032814544 494018588 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5 FGBAHN CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 ZINC000004998491 493906909 /nfs/dbraw/zinc/90/69/09/493906909.db2.gz NGABVIDXOLDRLR-UHFFFAOYSA-N 0 3 368.437 3.297 50 5 FGBAHN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCc2ccccc2C1 ZINC000032398969 493984355 /nfs/dbraw/zinc/98/43/55/493984355.db2.gz PUAUYIZNEJZEGB-MDZDMXLPSA-N 0 3 365.433 3.173 50 5 FGBAHN CCc1ccc([C@H](CNC(=O)c2cccc(C)c2[N+](=O)[O-])N(C)C)cc1 ZINC000012765419 220026828 /nfs/dbraw/zinc/02/68/28/220026828.db2.gz DXBLEPIIJCTUMO-SFHVURJKSA-N 0 3 355.438 3.498 50 5 FGBAHN