smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCC1CCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000075645030 296618774 /nfs/dbraw/zinc/61/87/74/296618774.db2.gz VYWIOUIIUIUSLG-OAHLLOKOSA-N 1 3 325.413 0.816 20 5 ECBDHO CCC[NH+]1CCC(N(C)C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000072630349 436048144 /nfs/dbraw/zinc/04/81/44/436048144.db2.gz GTHCIXFLURNIKM-OAHLLOKOSA-N 1 3 325.413 0.958 20 5 ECBDHO C[C@H]1C[N@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@H]1N1CCN(C)CC1 ZINC000371300439 437914879 /nfs/dbraw/zinc/91/48/79/437914879.db2.gz ACZDKFNQPHPABV-LSDHHAIUSA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@H]1C[N@@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@H]1N1CCN(C)CC1 ZINC000371300439 437914881 /nfs/dbraw/zinc/91/48/81/437914881.db2.gz ACZDKFNQPHPABV-LSDHHAIUSA-N 1 3 336.440 0.749 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@@H]3CCC4(C[NH2+]C4)O3)C2)nc1 ZINC000595885391 438876558 /nfs/dbraw/zinc/87/65/58/438876558.db2.gz NIJWNYZNKKEMCW-JSGCOSHPSA-N 1 3 333.392 0.997 20 5 ECBDHO CN(C)CCN(CC[NH+](C)C)C(=O)COc1ccccc1[N+](=O)[O-] ZINC000530880597 302033395 /nfs/dbraw/zinc/03/33/95/302033395.db2.gz WQFSLRXZLSEFNC-UHFFFAOYSA-N 1 3 338.408 0.925 20 5 ECBDHO CC(C)[NH+]1CCC(N(C)C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000304287091 437156109 /nfs/dbraw/zinc/15/61/09/437156109.db2.gz AYBZMEBFQNOHDZ-HNNXBMFYSA-N 1 3 325.413 0.957 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000597942798 439202739 /nfs/dbraw/zinc/20/27/39/439202739.db2.gz PCWMKDQNYIVNBS-LBPRGKRZSA-N 1 3 326.401 0.180 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000597942798 439202743 /nfs/dbraw/zinc/20/27/43/439202743.db2.gz PCWMKDQNYIVNBS-LBPRGKRZSA-N 1 3 326.401 0.180 20 5 ECBDHO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@]1(O)CC[N@H+](C)C1 ZINC000358228296 438186916 /nfs/dbraw/zinc/18/69/16/438186916.db2.gz FKJVGOAZNUIWKX-BLLLJJGKSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@]1(O)CC[N@@H+](C)C1 ZINC000358228296 438186919 /nfs/dbraw/zinc/18/69/19/438186919.db2.gz FKJVGOAZNUIWKX-BLLLJJGKSA-N 1 3 336.392 0.968 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@H]3CC4(C[NH2+]C4)CO3)C2)nc1 ZINC000923325671 611230247 /nfs/dbraw/zinc/23/02/47/611230247.db2.gz FQYSMOJBEDCAMW-TZMCWYRMSA-N 1 3 333.392 0.855 20 5 ECBDHO Cc1cncc([N+](=O)[O-])c1NC(=O)N(CCN(C)C)CC[NH+](C)C ZINC000602951876 439167050 /nfs/dbraw/zinc/16/70/50/439167050.db2.gz KKLYDIONMSXVFI-UHFFFAOYSA-N 1 3 338.412 0.677 20 5 ECBDHO Cn1cc(CN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCNCC2)c([N+](=O)[O-])n1 ZINC000903506455 586778508 /nfs/dbraw/zinc/77/85/08/586778508.db2.gz VCTXWEGMCUAUSZ-GASCZTMLSA-N 1 3 334.424 0.729 20 5 ECBDHO Cn1cc(CN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCNCC2)c([N+](=O)[O-])n1 ZINC000903506455 586778509 /nfs/dbraw/zinc/77/85/09/586778509.db2.gz VCTXWEGMCUAUSZ-GASCZTMLSA-N 1 3 334.424 0.729 20 5 ECBDHO O=C(CCN1CC[C@H](N2CC[NH2+]CC2)C1)Nc1ccc([N+](=O)[O-])cc1 ZINC000420350489 209356928 /nfs/dbraw/zinc/35/69/28/209356928.db2.gz SXWCZCSLZKYIGV-INIZCTEOSA-N 1 3 347.419 0.903 20 5 ECBDHO C[C@@H]1C[N@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@@H]1N1CCN(C)CC1 ZINC000371300436 437914012 /nfs/dbraw/zinc/91/40/12/437914012.db2.gz ACZDKFNQPHPABV-CABCVRRESA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@@H]1C[N@@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@@H]1N1CCN(C)CC1 ZINC000371300436 437914014 /nfs/dbraw/zinc/91/40/14/437914014.db2.gz ACZDKFNQPHPABV-CABCVRRESA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)c1cc([N+](=O)[O-])cn1C ZINC000596449341 438963663 /nfs/dbraw/zinc/96/36/63/438963663.db2.gz FFGFHHWXPBKHRG-LBPRGKRZSA-N 1 3 325.413 0.935 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)c1cc([N+](=O)[O-])cn1C ZINC000596449341 438963670 /nfs/dbraw/zinc/96/36/70/438963670.db2.gz FFGFHHWXPBKHRG-LBPRGKRZSA-N 1 3 325.413 0.935 20 5 ECBDHO Cc1n[nH]c(C(=O)N[C@@H](C)C[N@H+](C)CCCN(C)C)c1[N+](=O)[O-] ZINC000597941683 439201985 /nfs/dbraw/zinc/20/19/85/439201985.db2.gz CWQVYYNHMZTMOI-JTQLQIEISA-N 1 3 326.401 0.628 20 5 ECBDHO Cc1n[nH]c(C(=O)N[C@@H](C)C[N@@H+](C)CCCN(C)C)c1[N+](=O)[O-] ZINC000597941683 439201990 /nfs/dbraw/zinc/20/19/90/439201990.db2.gz CWQVYYNHMZTMOI-JTQLQIEISA-N 1 3 326.401 0.628 20 5 ECBDHO COc1cc(CNCCCN2CC[NH2+]CC2)c([N+](=O)[O-])cc1OC ZINC000414776548 438717515 /nfs/dbraw/zinc/71/75/15/438717515.db2.gz FPIUGJLMTGAONS-UHFFFAOYSA-N 1 3 338.408 0.997 20 5 ECBDHO O=C(CCN1CC[C@@H](N2CC[NH2+]CC2)C1)Nc1ccc([N+](=O)[O-])cc1 ZINC000420350491 209355660 /nfs/dbraw/zinc/35/56/60/209355660.db2.gz SXWCZCSLZKYIGV-MRXNPFEDSA-N 1 3 347.419 0.903 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000597942706 439202612 /nfs/dbraw/zinc/20/26/12/439202612.db2.gz LRDDZMFVTGGSAN-NSHDSACASA-N 1 3 326.401 0.330 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000597942706 439202616 /nfs/dbraw/zinc/20/26/16/439202616.db2.gz LRDDZMFVTGGSAN-NSHDSACASA-N 1 3 326.401 0.330 20 5 ECBDHO O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC(C[NH+]3CCCC3)CC2)c1 ZINC000173533942 437055338 /nfs/dbraw/zinc/05/53/38/437055338.db2.gz YDAJLUPCSWESFG-MRXNPFEDSA-N 1 3 337.424 0.960 20 5 ECBDHO C[C@@H](CNC[C@H](O)Cn1cc([N+](=O)[O-])cn1)C[NH+]1CCCCC1 ZINC000521863032 439129264 /nfs/dbraw/zinc/12/92/64/439129264.db2.gz PYTZHHPBLOVICC-ZFWWWQNUSA-N 1 3 325.413 0.864 20 5 ECBDHO C[C@@H](C[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1)CN1CCCCC1 ZINC000521863032 439129272 /nfs/dbraw/zinc/12/92/72/439129272.db2.gz PYTZHHPBLOVICC-ZFWWWQNUSA-N 1 3 325.413 0.864 20 5 ECBDHO CN(CCOCC[NH3+])CCC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000863556097 590023633 /nfs/dbraw/zinc/02/36/33/590023633.db2.gz AYKMIFWOZLRQMP-UHFFFAOYSA-N 1 3 328.344 0.970 20 5 ECBDHO [NH3+]CCNC(=O)[C@H]1CCCN(CCOc2ccccc2[N+](=O)[O-])C1 ZINC000430597805 210387471 /nfs/dbraw/zinc/38/74/71/210387471.db2.gz AXPUFELWXUIIAN-ZDUSSCGKSA-N 1 3 336.392 0.761 20 5 ECBDHO Cc1nc([N+](=O)[O-])cn1CC(=O)N(CCN(C)C)CC[NH+](C)C ZINC000103212523 436553215 /nfs/dbraw/zinc/55/32/15/436553215.db2.gz WDFQFKKBXWVDPP-UHFFFAOYSA-N 1 3 326.401 0.052 20 5 ECBDHO C[C@H](CNC[C@H](O)Cn1cc([N+](=O)[O-])cn1)C[NH+]1CCCCC1 ZINC000521863030 439129095 /nfs/dbraw/zinc/12/90/95/439129095.db2.gz PYTZHHPBLOVICC-HIFRSBDPSA-N 1 3 325.413 0.864 20 5 ECBDHO C[C@H](C[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1)CN1CCCCC1 ZINC000521863030 439129097 /nfs/dbraw/zinc/12/90/97/439129097.db2.gz PYTZHHPBLOVICC-HIFRSBDPSA-N 1 3 325.413 0.864 20 5 ECBDHO CC[N@@H+]1CC[C@H](N(C)C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1C ZINC000362180306 300167660 /nfs/dbraw/zinc/16/76/60/300167660.db2.gz IFCJDJVTBZJBMG-YDHLFZDLSA-N 1 3 325.413 0.957 20 5 ECBDHO CC[N@H+]1CC[C@H](N(C)C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1C ZINC000362180306 300167663 /nfs/dbraw/zinc/16/76/63/300167663.db2.gz IFCJDJVTBZJBMG-YDHLFZDLSA-N 1 3 325.413 0.957 20 5 ECBDHO [NH3+][C@@H]1CCC[C@@H](NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000571178519 439482657 /nfs/dbraw/zinc/48/26/57/439482657.db2.gz GQJCKHXMSICCHX-VXGBXAGGSA-N 1 3 342.421 0.733 20 5 ECBDHO C[NH+](C)CC1(CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)CCCC1 ZINC000563014347 322292721 /nfs/dbraw/zinc/29/27/21/322292721.db2.gz UHEMNKACZXCJTL-AWEZNQCLSA-N 1 3 325.413 0.864 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@@H]3CC4(C[NH2+]C4)CO3)C2)nc1 ZINC000923325669 611230242 /nfs/dbraw/zinc/23/02/42/611230242.db2.gz FQYSMOJBEDCAMW-JSGCOSHPSA-N 1 3 333.392 0.855 20 5 ECBDHO C[NH+]1CCC(N2CCC(NC(=O)c3cc([N+](=O)[O-])n[nH]3)CC2)CC1 ZINC000286112720 264371334 /nfs/dbraw/zinc/37/13/34/264371334.db2.gz VJTJVJZRYQNADI-UHFFFAOYSA-N 1 3 336.396 0.606 20 5 ECBDHO CC[N@@H+]1CC[C@H](N(C)C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1C ZINC000362180305 300167640 /nfs/dbraw/zinc/16/76/40/300167640.db2.gz IFCJDJVTBZJBMG-VNHYZAJKSA-N 1 3 325.413 0.957 20 5 ECBDHO CC[N@H+]1CC[C@H](N(C)C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1C ZINC000362180305 300167643 /nfs/dbraw/zinc/16/76/43/300167643.db2.gz IFCJDJVTBZJBMG-VNHYZAJKSA-N 1 3 325.413 0.957 20 5 ECBDHO CC[N@@H+]1CC[C@H](N(C)C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1C ZINC000362180303 300167827 /nfs/dbraw/zinc/16/78/27/300167827.db2.gz IFCJDJVTBZJBMG-IPYPFGDCSA-N 1 3 325.413 0.957 20 5 ECBDHO CC[N@H+]1CC[C@H](N(C)C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1C ZINC000362180303 300167828 /nfs/dbraw/zinc/16/78/28/300167828.db2.gz IFCJDJVTBZJBMG-IPYPFGDCSA-N 1 3 325.413 0.957 20 5 ECBDHO [NH3+]C[C@H]1CCC[C@H]1NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000422945171 438618649 /nfs/dbraw/zinc/61/86/49/438618649.db2.gz MQXXCHHBEGTWSQ-BXUZGUMPSA-N 1 3 342.421 0.590 20 5 ECBDHO C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@]1(O)CC[N@H+](C)C1 ZINC000358224653 438185961 /nfs/dbraw/zinc/18/59/61/438185961.db2.gz CCKZMHLXMRKHEH-MLGOLLRUSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@]1(O)CC[N@@H+](C)C1 ZINC000358224653 438185965 /nfs/dbraw/zinc/18/59/65/438185965.db2.gz CCKZMHLXMRKHEH-MLGOLLRUSA-N 1 3 336.392 0.968 20 5 ECBDHO CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H](C)C[N@H+](C)CCCN(C)C)n1 ZINC000597942246 439201449 /nfs/dbraw/zinc/20/14/49/439201449.db2.gz JDWUFKSEAQKJPT-LBPRGKRZSA-N 1 3 340.428 0.813 20 5 ECBDHO CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H](C)C[N@@H+](C)CCCN(C)C)n1 ZINC000597942246 439201451 /nfs/dbraw/zinc/20/14/51/439201451.db2.gz JDWUFKSEAQKJPT-LBPRGKRZSA-N 1 3 340.428 0.813 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@H]3CC4(C[NH2+]C4)CO3)C2)nc1 ZINC000923325668 611230169 /nfs/dbraw/zinc/23/01/69/611230169.db2.gz FQYSMOJBEDCAMW-GXTWGEPZSA-N 1 3 333.392 0.855 20 5 ECBDHO O=C(CC[NH2+]C[C@H](O)CN1CCCC1)Nc1ccccc1[N+](=O)[O-] ZINC000578132000 438899252 /nfs/dbraw/zinc/89/92/52/438899252.db2.gz IAQIJIBACDBKPG-ZDUSSCGKSA-N 1 3 336.392 0.970 20 5 ECBDHO CN1CCCC[C@H]1CC[N@H+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334088 437157855 /nfs/dbraw/zinc/15/78/55/437157855.db2.gz WDVVCWAITOXZJI-ZFWWWQNUSA-N 1 3 325.413 0.958 20 5 ECBDHO CN1CCCC[C@H]1CC[N@@H+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334088 437157858 /nfs/dbraw/zinc/15/78/58/437157858.db2.gz WDVVCWAITOXZJI-ZFWWWQNUSA-N 1 3 325.413 0.958 20 5 ECBDHO [NH3+]CCNC(=O)[C@@H]1CCCN(CCOc2ccccc2[N+](=O)[O-])C1 ZINC000430597804 210387028 /nfs/dbraw/zinc/38/70/28/210387028.db2.gz AXPUFELWXUIIAN-CYBMUJFWSA-N 1 3 336.392 0.761 20 5 ECBDHO Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@@H](C)C[N@H+](C)CCCN(C)C ZINC000597942331 439202325 /nfs/dbraw/zinc/20/23/25/439202325.db2.gz LPGIBJGBOLVBNE-LBPRGKRZSA-N 1 3 340.428 0.488 20 5 ECBDHO Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@@H](C)C[N@@H+](C)CCCN(C)C ZINC000597942331 439202332 /nfs/dbraw/zinc/20/23/32/439202332.db2.gz LPGIBJGBOLVBNE-LBPRGKRZSA-N 1 3 340.428 0.488 20 5 ECBDHO [NH3+]C[C@H]1CCC[C@@H]1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000422934789 209676559 /nfs/dbraw/zinc/67/65/59/209676559.db2.gz JYRNNYBCFXJVQB-RISCZKNCSA-N 1 3 342.421 0.590 20 5 ECBDHO CC[N@@H+]1CC[C@H](N(C)C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1C ZINC000362180304 300167874 /nfs/dbraw/zinc/16/78/74/300167874.db2.gz IFCJDJVTBZJBMG-KCQAQPDRSA-N 1 3 325.413 0.957 20 5 ECBDHO CC[N@H+]1CC[C@H](N(C)C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1C ZINC000362180304 300167875 /nfs/dbraw/zinc/16/78/75/300167875.db2.gz IFCJDJVTBZJBMG-KCQAQPDRSA-N 1 3 325.413 0.957 20 5 ECBDHO Cc1nn(C)c(C(=O)N[C@@H](C)C[N@H+](C)CCCN(C)C)c1[N+](=O)[O-] ZINC000597941378 439201388 /nfs/dbraw/zinc/20/13/88/439201388.db2.gz AFOMHDLNVDISJS-NSHDSACASA-N 1 3 340.428 0.639 20 5 ECBDHO Cc1nn(C)c(C(=O)N[C@@H](C)C[N@@H+](C)CCCN(C)C)c1[N+](=O)[O-] ZINC000597941378 439201393 /nfs/dbraw/zinc/20/13/93/439201393.db2.gz AFOMHDLNVDISJS-NSHDSACASA-N 1 3 340.428 0.639 20 5 ECBDHO Cc1ncc([N+](=O)[O-])n1CC(=O)N[C@@H](C)C[N@H+](C)CCCN(C)C ZINC000824819471 587895643 /nfs/dbraw/zinc/89/56/43/587895643.db2.gz MLWLFTCPKBMIQR-LBPRGKRZSA-N 1 3 340.428 0.488 20 5 ECBDHO Cc1ncc([N+](=O)[O-])n1CC(=O)N[C@@H](C)C[N@@H+](C)CCCN(C)C ZINC000824819471 587895644 /nfs/dbraw/zinc/89/56/44/587895644.db2.gz MLWLFTCPKBMIQR-LBPRGKRZSA-N 1 3 340.428 0.488 20 5 ECBDHO CN(C)CCN(CC[NH+](C)C)C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000552198372 302386793 /nfs/dbraw/zinc/38/67/93/302386793.db2.gz SRVDNMWFKMDNOT-UHFFFAOYSA-N 1 3 326.401 0.133 20 5 ECBDHO CCn1cc([N+](=O)[O-])c(C(=O)N(CCN(C)C)CC[NH+](C)C)n1 ZINC000515957275 301653368 /nfs/dbraw/zinc/65/33/68/301653368.db2.gz KHKFZCBVHJLZMX-UHFFFAOYSA-N 1 3 326.401 0.377 20 5 ECBDHO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000358228303 438185895 /nfs/dbraw/zinc/18/58/95/438185895.db2.gz FKJVGOAZNUIWKX-WBMJQRKESA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@@]1(O)CC[N@@H+](C)C1 ZINC000358228303 438185896 /nfs/dbraw/zinc/18/58/96/438185896.db2.gz FKJVGOAZNUIWKX-WBMJQRKESA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@]1(O)CC[N@H+](C)C1 ZINC000358228301 438186301 /nfs/dbraw/zinc/18/63/01/438186301.db2.gz FKJVGOAZNUIWKX-MLGOLLRUSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@]1(O)CC[N@@H+](C)C1 ZINC000358228301 438186308 /nfs/dbraw/zinc/18/63/08/438186308.db2.gz FKJVGOAZNUIWKX-MLGOLLRUSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@H](CCCC[NH3+])[NH2+]CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422978521 438623216 /nfs/dbraw/zinc/62/32/16/438623216.db2.gz HPVYROVWSRNAOS-GFCCVEGCSA-N 1 3 344.437 0.980 20 5 ECBDHO [NH3+]CCNC(=O)[C@H]1CCCN(CCOc2cccc([N+](=O)[O-])c2)C1 ZINC000430603929 210385740 /nfs/dbraw/zinc/38/57/40/210385740.db2.gz OVTNOVOVWXVBCP-ZDUSSCGKSA-N 1 3 336.392 0.761 20 5 ECBDHO CC(C)[NH+]1CCC(N(C)C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000304287093 437157151 /nfs/dbraw/zinc/15/71/51/437157151.db2.gz AYBZMEBFQNOHDZ-OAHLLOKOSA-N 1 3 325.413 0.957 20 5 ECBDHO [NH3+]C[C@H]1CCC[C@H]1NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422979802 438623754 /nfs/dbraw/zinc/62/37/54/438623754.db2.gz KIQGRSWGACEXBP-VXGBXAGGSA-N 1 3 342.421 0.590 20 5 ECBDHO O=C(CC[NH2+]C[C@@H](O)CN1CCCC1)Nc1ccccc1[N+](=O)[O-] ZINC000578131999 438899530 /nfs/dbraw/zinc/89/95/30/438899530.db2.gz IAQIJIBACDBKPG-CYBMUJFWSA-N 1 3 336.392 0.970 20 5 ECBDHO CN(CCN1CC[NH2+]CC1)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000923285973 611224830 /nfs/dbraw/zinc/22/48/30/611224830.db2.gz KIHZIPWQRRBVCU-HNNXBMFYSA-N 1 3 338.408 0.172 20 5 ECBDHO C[C@@H]1C[N@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@H]1N1CCN(C)CC1 ZINC000371300438 437915229 /nfs/dbraw/zinc/91/52/29/437915229.db2.gz ACZDKFNQPHPABV-HUUCEWRRSA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@@H]1C[N@@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@H]1N1CCN(C)CC1 ZINC000371300438 437915231 /nfs/dbraw/zinc/91/52/31/437915231.db2.gz ACZDKFNQPHPABV-HUUCEWRRSA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000358224650 438186476 /nfs/dbraw/zinc/18/64/76/438186476.db2.gz CCKZMHLXMRKHEH-LRDDRELGSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@@]1(O)CC[N@@H+](C)C1 ZINC000358224650 438186481 /nfs/dbraw/zinc/18/64/81/438186481.db2.gz CCKZMHLXMRKHEH-LRDDRELGSA-N 1 3 336.392 0.968 20 5 ECBDHO CN(C)CCN(CC[NH+](C)C)C(=O)COc1cccc([N+](=O)[O-])c1 ZINC000531357094 322039046 /nfs/dbraw/zinc/03/90/46/322039046.db2.gz QVTSKYUMOIYALY-UHFFFAOYSA-N 1 3 338.408 0.925 20 5 ECBDHO CN1CCCC[C@@H]1CC[N@H+](C)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334085 437156135 /nfs/dbraw/zinc/15/61/35/437156135.db2.gz WDVVCWAITOXZJI-UKRRQHHQSA-N 1 3 325.413 0.958 20 5 ECBDHO CN1CCCC[C@@H]1CC[N@@H+](C)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334085 437156137 /nfs/dbraw/zinc/15/61/37/437156137.db2.gz WDVVCWAITOXZJI-UKRRQHHQSA-N 1 3 325.413 0.958 20 5 ECBDHO Cc1nc(N[C@H](C)C[NH+](C)C)nc(N[C@H](C)CN(C)C)c1[N+](=O)[O-] ZINC000343792027 437658004 /nfs/dbraw/zinc/65/80/04/437658004.db2.gz MVBXRQSFGYUYHM-GHMZBOCLSA-N 1 3 339.444 0.261 20 5 ECBDHO [NH3+]CCNC(=O)[C@H]1CCCN(CCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000430638122 210394257 /nfs/dbraw/zinc/39/42/57/210394257.db2.gz MODJKGWUGNJKGC-ZDUSSCGKSA-N 1 3 336.392 0.761 20 5 ECBDHO Cc1nc(N[C@@H](C)C[NH+](C)C)nc(N[C@H](C)CN(C)C)c1[N+](=O)[O-] ZINC000343792029 297933049 /nfs/dbraw/zinc/93/30/49/297933049.db2.gz MVBXRQSFGYUYHM-MNOVXSKESA-N 1 3 339.444 0.261 20 5 ECBDHO C[C@H](CCC[NH3+])[NH2+]CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422976707 438623410 /nfs/dbraw/zinc/62/34/10/438623410.db2.gz DQCRABLUCYFBEJ-LLVKDONJSA-N 1 3 330.410 0.590 20 5 ECBDHO Cc1nc([N+](=O)[O-])cn1CCC(=O)N(CCN(C)C)CC[NH+](C)C ZINC000583862740 439520607 /nfs/dbraw/zinc/52/06/07/439520607.db2.gz DXDXRLHJEBVWNB-UHFFFAOYSA-N 1 3 340.428 0.442 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@@H]3CC4(C[NH2+]C4)CO3)C2)nc1 ZINC000923325670 611230129 /nfs/dbraw/zinc/23/01/29/611230129.db2.gz FQYSMOJBEDCAMW-OCCSQVGLSA-N 1 3 333.392 0.855 20 5 ECBDHO C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000358224657 438187399 /nfs/dbraw/zinc/18/73/99/438187399.db2.gz CCKZMHLXMRKHEH-WBMJQRKESA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@@]1(O)CC[N@@H+](C)C1 ZINC000358224657 438187402 /nfs/dbraw/zinc/18/74/02/438187402.db2.gz CCKZMHLXMRKHEH-WBMJQRKESA-N 1 3 336.392 0.968 20 5 ECBDHO [NH3+]C[C@@H]1CCC[C@@H]1NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422979801 438623246 /nfs/dbraw/zinc/62/32/46/438623246.db2.gz KIQGRSWGACEXBP-RYUDHWBXSA-N 1 3 342.421 0.590 20 5 ECBDHO O=[N+]([O-])c1ccn(CCN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCNCC2)n1 ZINC000903510063 586781097 /nfs/dbraw/zinc/78/10/97/586781097.db2.gz MNLNEAJAFWADMF-GASCZTMLSA-N 1 3 334.424 0.692 20 5 ECBDHO O=[N+]([O-])c1ccn(CCN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCNCC2)n1 ZINC000903510063 586781099 /nfs/dbraw/zinc/78/10/99/586781099.db2.gz MNLNEAJAFWADMF-GASCZTMLSA-N 1 3 334.424 0.692 20 5 ECBDHO O=[N+]([O-])c1ccn(CCN2C[C@H]3CC[C@@H](C2)N3C2CC[NH2+]CC2)n1 ZINC000903510063 586781102 /nfs/dbraw/zinc/78/11/02/586781102.db2.gz MNLNEAJAFWADMF-GASCZTMLSA-N 1 3 334.424 0.692 20 5 ECBDHO [NH3+]C[C@H]1CCC[C@H]1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000422934787 209676408 /nfs/dbraw/zinc/67/64/08/209676408.db2.gz JYRNNYBCFXJVQB-BXUZGUMPSA-N 1 3 342.421 0.590 20 5 ECBDHO [NH3+]C[C@@H]1CCC[C@H]1NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000422945174 438618002 /nfs/dbraw/zinc/61/80/02/438618002.db2.gz MQXXCHHBEGTWSQ-SMDDNHRTSA-N 1 3 342.421 0.590 20 5 ECBDHO CC(C)C[N@@H+]1CC[C@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637151 438875664 /nfs/dbraw/zinc/87/56/64/438875664.db2.gz DQQLZWLLQONHFU-HIFRSBDPSA-N 1 3 325.413 0.720 20 5 ECBDHO CC(C)C[N@H+]1CC[C@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637151 438875670 /nfs/dbraw/zinc/87/56/70/438875670.db2.gz DQQLZWLLQONHFU-HIFRSBDPSA-N 1 3 325.413 0.720 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@H]3CCC4(C[NH2+]C4)O3)C2)nc1 ZINC000595885388 438877200 /nfs/dbraw/zinc/87/72/00/438877200.db2.gz NIJWNYZNKKEMCW-GXTWGEPZSA-N 1 3 333.392 0.997 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)c1ccc([N+](=O)[O-])n1C ZINC000597941933 439202178 /nfs/dbraw/zinc/20/21/78/439202178.db2.gz HGMIYCCABOVYDM-LBPRGKRZSA-N 1 3 325.413 0.935 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)c1ccc([N+](=O)[O-])n1C ZINC000597941933 439202180 /nfs/dbraw/zinc/20/21/80/439202180.db2.gz HGMIYCCABOVYDM-LBPRGKRZSA-N 1 3 325.413 0.935 20 5 ECBDHO O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC(C[NH+]3CCCC3)CC2)c1 ZINC000173533956 437055030 /nfs/dbraw/zinc/05/50/30/437055030.db2.gz YDAJLUPCSWESFG-INIZCTEOSA-N 1 3 337.424 0.960 20 5 ECBDHO CN1CCCC[C@@H]1CC[N@H+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334082 437157791 /nfs/dbraw/zinc/15/77/91/437157791.db2.gz WDVVCWAITOXZJI-HIFRSBDPSA-N 1 3 325.413 0.958 20 5 ECBDHO CN1CCCC[C@@H]1CC[N@@H+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334082 437157793 /nfs/dbraw/zinc/15/77/93/437157793.db2.gz WDVVCWAITOXZJI-HIFRSBDPSA-N 1 3 325.413 0.958 20 5 ECBDHO CN1CCN(C[C@H]2CCC[N@H+](CCn3ccc([N+](=O)[O-])n3)C2)CC1 ZINC000367622207 438229398 /nfs/dbraw/zinc/22/93/98/438229398.db2.gz GMELEIMCQSDBDQ-HNNXBMFYSA-N 1 3 336.440 0.751 20 5 ECBDHO CN1CCN(C[C@H]2CCC[N@@H+](CCn3ccc([N+](=O)[O-])n3)C2)CC1 ZINC000367622207 438229399 /nfs/dbraw/zinc/22/93/99/438229399.db2.gz GMELEIMCQSDBDQ-HNNXBMFYSA-N 1 3 336.440 0.751 20 5 ECBDHO C[C@@H](CCCC[NH3+])[NH2+]CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422978522 438623180 /nfs/dbraw/zinc/62/31/80/438623180.db2.gz HPVYROVWSRNAOS-LBPRGKRZSA-N 1 3 344.437 0.980 20 5 ECBDHO CC(C)[N@@H+]1CCC[C@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424258 439209719 /nfs/dbraw/zinc/20/97/19/439209719.db2.gz HERSJZNJMYNPLA-HIFRSBDPSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)[N@H+]1CCC[C@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424258 439209720 /nfs/dbraw/zinc/20/97/20/439209720.db2.gz HERSJZNJMYNPLA-HIFRSBDPSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)N1CCC[C@H](C[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424258 439209726 /nfs/dbraw/zinc/20/97/26/439209726.db2.gz HERSJZNJMYNPLA-HIFRSBDPSA-N 1 3 325.413 0.862 20 5 ECBDHO CN1CCCC[C@H]1CC[N@H+](C)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334079 437158033 /nfs/dbraw/zinc/15/80/33/437158033.db2.gz WDVVCWAITOXZJI-DZGCQCFKSA-N 1 3 325.413 0.958 20 5 ECBDHO CN1CCCC[C@H]1CC[N@@H+](C)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000304334079 437158036 /nfs/dbraw/zinc/15/80/36/437158036.db2.gz WDVVCWAITOXZJI-DZGCQCFKSA-N 1 3 325.413 0.958 20 5 ECBDHO C[NH+](C)CCC1CCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000075645027 436170258 /nfs/dbraw/zinc/17/02/58/436170258.db2.gz VYWIOUIIUIUSLG-HNNXBMFYSA-N 1 3 325.413 0.816 20 5 ECBDHO O=[N+]([O-])c1cnn(CCN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCNCC2)c1 ZINC000903508520 586780462 /nfs/dbraw/zinc/78/04/62/586780462.db2.gz KDJDOLBTWOLBAT-GASCZTMLSA-N 1 3 334.424 0.692 20 5 ECBDHO O=[N+]([O-])c1cnn(CCN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCNCC2)c1 ZINC000903508520 586780465 /nfs/dbraw/zinc/78/04/65/586780465.db2.gz KDJDOLBTWOLBAT-GASCZTMLSA-N 1 3 334.424 0.692 20 5 ECBDHO O=[N+]([O-])c1cnn(CCN2C[C@H]3CC[C@@H](C2)N3C2CC[NH2+]CC2)c1 ZINC000903508520 586780467 /nfs/dbraw/zinc/78/04/67/586780467.db2.gz KDJDOLBTWOLBAT-GASCZTMLSA-N 1 3 334.424 0.692 20 5 ECBDHO C[NH+](C)CCNC(=O)C1CCN(CCn2cc([N+](=O)[O-])cn2)CC1 ZINC000174839433 207063748 /nfs/dbraw/zinc/06/37/48/207063748.db2.gz LQVQHGIMUUNHPI-UHFFFAOYSA-N 1 3 338.412 0.181 20 5 ECBDHO CN1CCN(C[C@@H]2CCC[N@H+](CCn3ccc([N+](=O)[O-])n3)C2)CC1 ZINC000367622208 438230224 /nfs/dbraw/zinc/23/02/24/438230224.db2.gz GMELEIMCQSDBDQ-OAHLLOKOSA-N 1 3 336.440 0.751 20 5 ECBDHO CN1CCN(C[C@@H]2CCC[N@@H+](CCn3ccc([N+](=O)[O-])n3)C2)CC1 ZINC000367622208 438230227 /nfs/dbraw/zinc/23/02/27/438230227.db2.gz GMELEIMCQSDBDQ-OAHLLOKOSA-N 1 3 336.440 0.751 20 5 ECBDHO [NH3+]C[C@@H]1CCC[C@@H]1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000422934788 438618722 /nfs/dbraw/zinc/61/87/22/438618722.db2.gz JYRNNYBCFXJVQB-FZMZJTMJSA-N 1 3 342.421 0.590 20 5 ECBDHO CC(C)[N@@H+]1CCC[C@@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424257 439210239 /nfs/dbraw/zinc/21/02/39/439210239.db2.gz HERSJZNJMYNPLA-DZGCQCFKSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)[N@H+]1CCC[C@@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424257 439210245 /nfs/dbraw/zinc/21/02/45/439210245.db2.gz HERSJZNJMYNPLA-DZGCQCFKSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)N1CCC[C@@H](C[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424257 439210249 /nfs/dbraw/zinc/21/02/49/439210249.db2.gz HERSJZNJMYNPLA-DZGCQCFKSA-N 1 3 325.413 0.862 20 5 ECBDHO [NH3+]CCOCCN1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000420364394 438401440 /nfs/dbraw/zinc/40/14/40/438401440.db2.gz CVESWBDZYMEHNK-UHFFFAOYSA-N 1 3 348.407 0.959 20 5 ECBDHO CC(C)C[N@@H+]1CC[C@@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637155 438875780 /nfs/dbraw/zinc/87/57/80/438875780.db2.gz DQQLZWLLQONHFU-ZFWWWQNUSA-N 1 3 325.413 0.720 20 5 ECBDHO CC(C)C[N@H+]1CC[C@@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637155 438875785 /nfs/dbraw/zinc/87/57/85/438875785.db2.gz DQQLZWLLQONHFU-ZFWWWQNUSA-N 1 3 325.413 0.720 20 5 ECBDHO [NH3+]CCNC(=O)[C@@H]1CCCN(CCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000430638120 210395104 /nfs/dbraw/zinc/39/51/04/210395104.db2.gz MODJKGWUGNJKGC-CYBMUJFWSA-N 1 3 336.392 0.761 20 5 ECBDHO C[C@H]1C[N@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@@H]1N1CCN(C)CC1 ZINC000371300437 437915493 /nfs/dbraw/zinc/91/54/93/437915493.db2.gz ACZDKFNQPHPABV-GJZGRUSLSA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@H]1C[N@@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@@H]1N1CCN(C)CC1 ZINC000371300437 437915498 /nfs/dbraw/zinc/91/54/98/437915498.db2.gz ACZDKFNQPHPABV-GJZGRUSLSA-N 1 3 336.440 0.749 20 5 ECBDHO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000358228299 438186789 /nfs/dbraw/zinc/18/67/89/438186789.db2.gz FKJVGOAZNUIWKX-LRDDRELGSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)NC[C@@]1(O)CC[N@@H+](C)C1 ZINC000358228299 438186798 /nfs/dbraw/zinc/18/67/98/438186798.db2.gz FKJVGOAZNUIWKX-LRDDRELGSA-N 1 3 336.392 0.968 20 5 ECBDHO [NH3+]C[C@@H]1CCC[C@H]1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000422934790 438619025 /nfs/dbraw/zinc/61/90/25/438619025.db2.gz JYRNNYBCFXJVQB-SMDDNHRTSA-N 1 3 342.421 0.590 20 5 ECBDHO CC(C)C[N@@H+]1CC[C@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637153 438877118 /nfs/dbraw/zinc/87/71/18/438877118.db2.gz DQQLZWLLQONHFU-UKRRQHHQSA-N 1 3 325.413 0.720 20 5 ECBDHO CC(C)C[N@H+]1CC[C@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637153 438877123 /nfs/dbraw/zinc/87/71/23/438877123.db2.gz DQQLZWLLQONHFU-UKRRQHHQSA-N 1 3 325.413 0.720 20 5 ECBDHO C[NH+](C)CC1(CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCCC1 ZINC000563014348 322292813 /nfs/dbraw/zinc/29/28/13/322292813.db2.gz UHEMNKACZXCJTL-CQSZACIVSA-N 1 3 325.413 0.864 20 5 ECBDHO CN(CCN1CC[NH2+]CC1)C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000923283864 611223283 /nfs/dbraw/zinc/22/32/83/611223283.db2.gz DTUONGXXFUETCW-CQSZACIVSA-N 1 3 338.408 0.172 20 5 ECBDHO [NH3+]C[C@H]1CCC[C@@H]1NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422979799 283513255 /nfs/dbraw/zinc/51/32/55/283513255.db2.gz KIQGRSWGACEXBP-NEPJUHHUSA-N 1 3 342.421 0.590 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)c1c([N+](=O)[O-])cnn1C ZINC000597943343 439200865 /nfs/dbraw/zinc/20/08/65/439200865.db2.gz YSSMJFGSAHAUFG-NSHDSACASA-N 1 3 326.401 0.330 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)c1c([N+](=O)[O-])cnn1C ZINC000597943343 439200867 /nfs/dbraw/zinc/20/08/67/439200867.db2.gz YSSMJFGSAHAUFG-NSHDSACASA-N 1 3 326.401 0.330 20 5 ECBDHO NCc1nn(-c2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])c2ccccc12 ZINC001167697507 738627260 /nfs/dbraw/zinc/62/72/60/738627260.db2.gz CNTPKQCYEMXCDR-UHFFFAOYSA-N 1 3 325.332 0.869 20 5 ECBDHO CN(CCC(=O)Nc1ccccc1[N+](=O)[O-])CCN1CC[NH2+]CC1 ZINC000592471991 439234980 /nfs/dbraw/zinc/23/49/80/439234980.db2.gz BTDROEPXMFSAKE-UHFFFAOYSA-N 1 3 335.408 0.760 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)c1cc([N+](=O)[O-])cnc1N ZINC000855346926 589627891 /nfs/dbraw/zinc/62/78/91/589627891.db2.gz OPOQWKVIRUSHOK-NSHDSACASA-N 1 3 338.412 0.574 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)c1cc([N+](=O)[O-])cnc1N ZINC000855346926 589627892 /nfs/dbraw/zinc/62/78/92/589627892.db2.gz OPOQWKVIRUSHOK-NSHDSACASA-N 1 3 338.412 0.574 20 5 ECBDHO CN(CCN1CC[NH2+]CC1)C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000923283863 611223533 /nfs/dbraw/zinc/22/35/33/611223533.db2.gz DTUONGXXFUETCW-AWEZNQCLSA-N 1 3 338.408 0.172 20 5 ECBDHO CN(CCN1CC[NH2+]CC1)C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000923285974 611224742 /nfs/dbraw/zinc/22/47/42/611224742.db2.gz KIHZIPWQRRBVCU-OAHLLOKOSA-N 1 3 338.408 0.172 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)Nc1ccncc1[N+](=O)[O-] ZINC000596816005 439003394 /nfs/dbraw/zinc/00/33/94/439003394.db2.gz DHLREKCBDDVDBF-LBPRGKRZSA-N 1 3 338.412 0.805 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)Nc1ccncc1[N+](=O)[O-] ZINC000596816005 439003397 /nfs/dbraw/zinc/00/33/97/439003397.db2.gz DHLREKCBDDVDBF-LBPRGKRZSA-N 1 3 338.412 0.805 20 5 ECBDHO CCC[NH+]1CCC(N(C)C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000072630348 436049449 /nfs/dbraw/zinc/04/94/49/436049449.db2.gz GTHCIXFLURNIKM-HNNXBMFYSA-N 1 3 325.413 0.958 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@H]3CCC4(C[NH2+]C4)O3)C2)nc1 ZINC000595885396 438876130 /nfs/dbraw/zinc/87/61/30/438876130.db2.gz NIJWNYZNKKEMCW-TZMCWYRMSA-N 1 3 333.392 0.997 20 5 ECBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH2+]C1(CO)CCNCC1 ZINC000595902251 438880472 /nfs/dbraw/zinc/88/04/72/438880472.db2.gz PJVDTCNILAQEAG-UHFFFAOYSA-N 1 3 336.392 0.936 20 5 ECBDHO Cc1nn(C)c(C(=O)N(CCN(C)C)CC[NH+](C)C)c1[N+](=O)[O-] ZINC000537519031 302151588 /nfs/dbraw/zinc/15/15/88/302151588.db2.gz YVQBBYVETWVJDY-UHFFFAOYSA-N 1 3 326.401 0.202 20 5 ECBDHO [NH3+]CCNC(=O)[C@@H]1CCCN(CCOc2cccc([N+](=O)[O-])c2)C1 ZINC000430603928 210387265 /nfs/dbraw/zinc/38/72/65/210387265.db2.gz OVTNOVOVWXVBCP-CYBMUJFWSA-N 1 3 336.392 0.761 20 5 ECBDHO C[NH+](C)CCNC(=O)C1CCN(CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000176224206 437134783 /nfs/dbraw/zinc/13/47/83/437134783.db2.gz LGBBDDQHVHMEDB-UHFFFAOYSA-N 1 3 338.412 0.181 20 5 ECBDHO CC(C)C[N@@H+]1CC[C@@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637146 438877206 /nfs/dbraw/zinc/87/72/06/438877206.db2.gz DQQLZWLLQONHFU-DZGCQCFKSA-N 1 3 325.413 0.720 20 5 ECBDHO CC(C)C[N@H+]1CC[C@@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000515637146 438877213 /nfs/dbraw/zinc/87/72/13/438877213.db2.gz DQQLZWLLQONHFU-DZGCQCFKSA-N 1 3 325.413 0.720 20 5 ECBDHO CC(C)[N@@H+]1CCC[C@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424259 439209681 /nfs/dbraw/zinc/20/96/81/439209681.db2.gz HERSJZNJMYNPLA-UKRRQHHQSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)[N@H+]1CCC[C@H](CNC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424259 439209685 /nfs/dbraw/zinc/20/96/85/439209685.db2.gz HERSJZNJMYNPLA-UKRRQHHQSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)N1CCC[C@H](C[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424259 439209688 /nfs/dbraw/zinc/20/96/88/439209688.db2.gz HERSJZNJMYNPLA-UKRRQHHQSA-N 1 3 325.413 0.862 20 5 ECBDHO [NH3+][C@H]1CCC[C@H](NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000571178518 322712791 /nfs/dbraw/zinc/71/27/91/322712791.db2.gz GQJCKHXMSICCHX-RYUDHWBXSA-N 1 3 342.421 0.733 20 5 ECBDHO CCc1n[nH]c(C(=O)N[C@@H](C)C[N@H+](C)CCCN(C)C)c1[N+](=O)[O-] ZINC000597942239 439201230 /nfs/dbraw/zinc/20/12/30/439201230.db2.gz IVMHIJQJPXPSDE-NSHDSACASA-N 1 3 340.428 0.882 20 5 ECBDHO CCc1n[nH]c(C(=O)N[C@@H](C)C[N@@H+](C)CCCN(C)C)c1[N+](=O)[O-] ZINC000597942239 439201234 /nfs/dbraw/zinc/20/12/34/439201234.db2.gz IVMHIJQJPXPSDE-NSHDSACASA-N 1 3 340.428 0.882 20 5 ECBDHO [NH3+][C@@H]1CCC[C@H](NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000571178516 439481340 /nfs/dbraw/zinc/48/13/40/439481340.db2.gz GQJCKHXMSICCHX-NEPJUHHUSA-N 1 3 342.421 0.733 20 5 ECBDHO Cc1c(NC(=O)CC[NH2+]C2(CO)CCNCC2)cccc1[N+](=O)[O-] ZINC000595901639 438881835 /nfs/dbraw/zinc/88/18/35/438881835.db2.gz GJKBHSFGPDFQGL-UHFFFAOYSA-N 1 3 336.392 0.936 20 5 ECBDHO Cc1nc(N[C@H](C)C[NH+](C)C)nc(N[C@@H](C)CN(C)C)c1[N+](=O)[O-] ZINC000343792030 297933122 /nfs/dbraw/zinc/93/31/22/297933122.db2.gz MVBXRQSFGYUYHM-WDEREUQCSA-N 1 3 339.444 0.261 20 5 ECBDHO CN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)CCN1CC[NH2+]CC1 ZINC000592472328 439235919 /nfs/dbraw/zinc/23/59/19/439235919.db2.gz ZPOBQNGVUWSRLQ-UHFFFAOYSA-N 1 3 335.408 0.760 20 5 ECBDHO COc1ccc(OCCN(C)CCN2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000592472301 439236845 /nfs/dbraw/zinc/23/68/45/439236845.db2.gz VGAIXKVKIVFCDY-UHFFFAOYSA-N 1 3 338.408 0.819 20 5 ECBDHO [NH3+]C[C@@H]1CCC[C@@H]1NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000422945172 438618485 /nfs/dbraw/zinc/61/84/85/438618485.db2.gz MQXXCHHBEGTWSQ-FZMZJTMJSA-N 1 3 342.421 0.590 20 5 ECBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH2+]C1(CO)CCNCC1 ZINC000595901755 438882309 /nfs/dbraw/zinc/88/23/09/438882309.db2.gz IKWBBTSFVXZVMK-UHFFFAOYSA-N 1 3 336.392 0.936 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)c1ccnc(N)c1[N+](=O)[O-] ZINC000597941893 439200827 /nfs/dbraw/zinc/20/08/27/439200827.db2.gz GLOSNWPIJVYMSS-NSHDSACASA-N 1 3 338.412 0.574 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)c1ccnc(N)c1[N+](=O)[O-] ZINC000597941893 439200829 /nfs/dbraw/zinc/20/08/29/439200829.db2.gz GLOSNWPIJVYMSS-NSHDSACASA-N 1 3 338.412 0.574 20 5 ECBDHO [NH3+]C[C@@H]1CCC[C@H]1NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422979800 438623307 /nfs/dbraw/zinc/62/33/07/438623307.db2.gz KIQGRSWGACEXBP-NWDGAFQWSA-N 1 3 342.421 0.590 20 5 ECBDHO C[C@@H](CCC[NH3+])[NH2+]CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000422976708 438623373 /nfs/dbraw/zinc/62/33/73/438623373.db2.gz DQCRABLUCYFBEJ-NSHDSACASA-N 1 3 330.410 0.590 20 5 ECBDHO CNc1nc(C(=O)N(CCN(C)C)CC[NH+](C)C)ccc1[N+](=O)[O-] ZINC000515513088 438871880 /nfs/dbraw/zinc/87/18/80/438871880.db2.gz OEVYVCMDUITGJI-UHFFFAOYSA-N 1 3 338.412 0.597 20 5 ECBDHO CN(C)CCC[N@H+](C)CCNc1cc(N)c([N+](=O)[O-])c(CO)c1 ZINC000596426021 438960385 /nfs/dbraw/zinc/96/03/85/438960385.db2.gz ZKHIYSMGJXIVBO-UHFFFAOYSA-N 1 3 325.413 0.965 20 5 ECBDHO CN(C)CCC[N@@H+](C)CCNc1cc(N)c([N+](=O)[O-])c(CO)c1 ZINC000596426021 438960389 /nfs/dbraw/zinc/96/03/89/438960389.db2.gz ZKHIYSMGJXIVBO-UHFFFAOYSA-N 1 3 325.413 0.965 20 5 ECBDHO COCCC[NH+]1CCC(NC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000566910032 439097639 /nfs/dbraw/zinc/09/76/39/439097639.db2.gz YEZJSDNKXFKHQY-OAHLLOKOSA-N 1 3 341.412 0.243 20 5 ECBDHO CC(C)(CNC[C@H](O)Cn1cc([N+](=O)[O-])cn1)C[NH+]1CCCC1 ZINC000567700366 439167030 /nfs/dbraw/zinc/16/70/30/439167030.db2.gz KRXHMYYLIKZFMU-AWEZNQCLSA-N 1 3 325.413 0.864 20 5 ECBDHO CC(C)(C[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1)CN1CCCC1 ZINC000567700366 439167033 /nfs/dbraw/zinc/16/70/33/439167033.db2.gz KRXHMYYLIKZFMU-AWEZNQCLSA-N 1 3 325.413 0.864 20 5 ECBDHO CN(C)CCN(C)c1ncnc(N(C)CC[NH+](C)C)c1[N+](=O)[O-] ZINC000603302075 439234064 /nfs/dbraw/zinc/23/40/64/439234064.db2.gz KLKPLCWCUBGGJH-UHFFFAOYSA-N 1 3 325.417 0.380 20 5 ECBDHO O=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@@H]3CCC4(C[NH2+]C4)O3)C2)nc1 ZINC000595885393 438877519 /nfs/dbraw/zinc/87/75/19/438877519.db2.gz NIJWNYZNKKEMCW-OCCSQVGLSA-N 1 3 333.392 0.997 20 5 ECBDHO O=[N+]([O-])c1cc2c(cc1CNCCCN1CC[NH2+]CC1)OCCO2 ZINC000591275057 438996103 /nfs/dbraw/zinc/99/61/03/438996103.db2.gz HCEOAYYJFRTSGN-UHFFFAOYSA-N 1 3 336.392 0.751 20 5 ECBDHO C[C@@H](CNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C[NH+]1CCCCC1 ZINC000521863029 439130724 /nfs/dbraw/zinc/13/07/24/439130724.db2.gz PYTZHHPBLOVICC-DZGCQCFKSA-N 1 3 325.413 0.864 20 5 ECBDHO C[C@@H](C[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)CN1CCCCC1 ZINC000521863029 439130730 /nfs/dbraw/zinc/13/07/30/439130730.db2.gz PYTZHHPBLOVICC-DZGCQCFKSA-N 1 3 325.413 0.864 20 5 ECBDHO CC(C)[N@@H+]1CCC[C@@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424260 439209381 /nfs/dbraw/zinc/20/93/81/439209381.db2.gz HERSJZNJMYNPLA-ZFWWWQNUSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)[N@H+]1CCC[C@@H](CNC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424260 439209385 /nfs/dbraw/zinc/20/93/85/439209385.db2.gz HERSJZNJMYNPLA-ZFWWWQNUSA-N 1 3 325.413 0.862 20 5 ECBDHO CC(C)N1CCC[C@@H](C[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000581424260 439209390 /nfs/dbraw/zinc/20/93/90/439209390.db2.gz HERSJZNJMYNPLA-ZFWWWQNUSA-N 1 3 325.413 0.862 20 5 ECBDHO C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000597943083 439201759 /nfs/dbraw/zinc/20/17/59/439201759.db2.gz UCOIBDIOWXKSDR-LBPRGKRZSA-N 1 3 326.401 0.180 20 5 ECBDHO C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000597943083 439201765 /nfs/dbraw/zinc/20/17/65/439201765.db2.gz UCOIBDIOWXKSDR-LBPRGKRZSA-N 1 3 326.401 0.180 20 5 ECBDHO C[C@H](CNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C[NH+]1CCCCC1 ZINC000521863031 439128892 /nfs/dbraw/zinc/12/88/92/439128892.db2.gz PYTZHHPBLOVICC-UKRRQHHQSA-N 1 3 325.413 0.864 20 5 ECBDHO C[C@H](C[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)CN1CCCCC1 ZINC000521863031 439128897 /nfs/dbraw/zinc/12/88/97/439128897.db2.gz PYTZHHPBLOVICC-UKRRQHHQSA-N 1 3 325.413 0.864 20 5 ECBDHO CN(C)CCN(CC[NH+](C)C)C(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000531118520 322035637 /nfs/dbraw/zinc/03/56/37/322035637.db2.gz NBRQGIUYFRHVSA-UHFFFAOYSA-N 1 3 338.408 0.925 20 5 ECBDHO COCCC[NH+]1CCC(NC[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000566910031 439098316 /nfs/dbraw/zinc/09/83/16/439098316.db2.gz YEZJSDNKXFKHQY-HNNXBMFYSA-N 1 3 341.412 0.243 20 5 ECBDHO C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@]1(O)CC[N@H+](C)C1 ZINC000358224649 438187586 /nfs/dbraw/zinc/18/75/86/438187586.db2.gz CCKZMHLXMRKHEH-BLLLJJGKSA-N 1 3 336.392 0.968 20 5 ECBDHO C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC[C@]1(O)CC[N@@H+](C)C1 ZINC000358224649 438187592 /nfs/dbraw/zinc/18/75/92/438187592.db2.gz CCKZMHLXMRKHEH-BLLLJJGKSA-N 1 3 336.392 0.968 20 5 ECBDHO CC(C)(CNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C[NH+]1CCCC1 ZINC000567700367 439166364 /nfs/dbraw/zinc/16/63/64/439166364.db2.gz KRXHMYYLIKZFMU-CQSZACIVSA-N 1 3 325.413 0.864 20 5 ECBDHO CC(C)(C[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)CN1CCCC1 ZINC000567700367 439166367 /nfs/dbraw/zinc/16/63/67/439166367.db2.gz KRXHMYYLIKZFMU-CQSZACIVSA-N 1 3 325.413 0.864 20 5 ECBDHO CNc1nccc(C(=O)N(CCN(C)C)CC[NH+](C)C)c1[N+](=O)[O-] ZINC000594284279 439536241 /nfs/dbraw/zinc/53/62/41/439536241.db2.gz UGZKYPSRZKJITB-UHFFFAOYSA-N 1 3 338.412 0.597 20 5 ECBDHO [NH3+]C[C@H]1CCC[C@@H]1NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000422945173 438619359 /nfs/dbraw/zinc/61/93/59/438619359.db2.gz MQXXCHHBEGTWSQ-RISCZKNCSA-N 1 3 342.421 0.590 20 5 ECBDHO [NH3+][C@H]1CCC[C@@H](NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000571178517 322712850 /nfs/dbraw/zinc/71/28/50/322712850.db2.gz GQJCKHXMSICCHX-NWDGAFQWSA-N 1 3 342.421 0.733 20 5 ECBDHO