smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(=O)n(C)c2c1c(=O)[nH]cc2[N+](=O)[O-] ZINC000005530479 346247286 /nfs/dbraw/zinc/24/72/86/346247286.db2.gz UTIDZFSUJMXKON-UHFFFAOYSA-N 0 1 224.176 -0.527 20 5 BBBDMN O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCNCC1 ZINC000020213816 182651116 /nfs/dbraw/zinc/65/11/16/182651116.db2.gz VCZWPNVUETYFFD-UHFFFAOYSA-N 0 1 224.220 -0.032 20 5 BBBDMN Cn1c(C(=O)N2CCNCC2)ccc1[N+](=O)[O-] ZINC000020213837 371243428 /nfs/dbraw/zinc/24/34/28/371243428.db2.gz FRPJJSDPPIBGEL-UHFFFAOYSA-N 0 1 238.247 -0.021 20 5 BBBDMN O=C(c1ccc([N+](=O)[O-])[nH]1)N1CCNCC1 ZINC000020213845 371242225 /nfs/dbraw/zinc/24/22/25/371242225.db2.gz PFKWDAWZXXXSMM-UHFFFAOYSA-N 0 1 224.220 -0.032 20 5 BBBDMN O=C(NCc1nnc[nH]1)c1cc([N+](=O)[O-])c[nH]1 ZINC000037921094 182275980 /nfs/dbraw/zinc/27/59/80/182275980.db2.gz DEQVQVQZYAMWSZ-UHFFFAOYSA-N 0 1 236.191 -0.029 20 5 BBBDMN 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COC(=O)C[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000829726713 587512303 /nfs/dbraw/zinc/51/23/03/587512303.db2.gz GKPHJZQHMJXUTL-FSDSQADBSA-N 0 1 230.220 -0.281 20 5 BBBDMN O=C(N[C@H]1C[C@@H](O)C1)[C@@H]1CC1[N+](=O)[O-] ZINC000830553772 587558131 /nfs/dbraw/zinc/55/81/31/587558131.db2.gz BZRIEBWGHSMLEV-XZBKPIIZSA-N 0 1 200.194 -0.709 20 5 BBBDMN CO[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC000832733602 587680992 /nfs/dbraw/zinc/68/09/92/587680992.db2.gz RSKMDBGNZSKDBU-BWZBUEFSSA-N 0 1 230.220 -0.517 20 5 BBBDMN CO[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC000832733606 587680805 /nfs/dbraw/zinc/68/08/05/587680805.db2.gz RSKMDBGNZSKDBU-PRJMDXOYSA-N 0 1 230.220 -0.517 20 5 BBBDMN O=C(NCC1OCCCO1)[C@@H]1CC1[N+](=O)[O-] ZINC000832765143 587686825 /nfs/dbraw/zinc/68/68/25/587686825.db2.gz OYRSRXCXOCCMHK-RNFRBKRXSA-N 0 1 230.220 -0.469 20 5 BBBDMN C[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])c1ncnn1C ZINC000834310925 587751136 /nfs/dbraw/zinc/75/11/36/587751136.db2.gz PIAQFKJEVFONML-FSDSQADBSA-N 0 1 239.235 -0.343 20 5 BBBDMN C[C@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])c1ncnn1C ZINC000834310926 587751075 /nfs/dbraw/zinc/75/10/75/587751075.db2.gz PIAQFKJEVFONML-RRKCRQDMSA-N 0 1 239.235 -0.343 20 5 BBBDMN O=C(NC[C@H]1C[C@H](O)C1)[C@@H]1CC1[N+](=O)[O-] ZINC000834746504 587765542 /nfs/dbraw/zinc/76/55/42/587765542.db2.gz OGAQDHAHNKQJGY-WCTZXXKLSA-N 0 1 214.221 -0.461 20 5 BBBDMN O=C(NC[C@H]1CCCO1)[C@@H]1CC1[N+](=O)[O-] ZINC000839459610 585104933 /nfs/dbraw/zinc/10/49/33/585104933.db2.gz SCEUPBXKGLAMEM-BWZBUEFSSA-N 0 1 214.221 -0.053 20 5 BBBDMN O=C(NC[C@@H]1CCCO1)[C@@H]1CC1[N+](=O)[O-] ZINC000839459618 585104887 /nfs/dbraw/zinc/10/48/87/585104887.db2.gz SCEUPBXKGLAMEM-XLPZGREQSA-N 0 1 214.221 -0.053 20 5 BBBDMN COC[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839460357 585103476 /nfs/dbraw/zinc/10/34/76/585103476.db2.gz IBOJSBZWAGGGLI-FSDSQADBSA-N 0 1 202.210 -0.197 20 5 BBBDMN COC[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839460358 585103594 /nfs/dbraw/zinc/10/35/94/585103594.db2.gz IBOJSBZWAGGGLI-RRKCRQDMSA-N 0 1 202.210 -0.197 20 5 BBBDMN C[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC000839479760 585105189 /nfs/dbraw/zinc/10/51/89/585105189.db2.gz LMVHSLWPVSUEBC-BWZBUEFSSA-N 0 1 214.221 -0.101 20 5 BBBDMN C[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC000839479762 585105101 /nfs/dbraw/zinc/10/51/01/585105101.db2.gz LMVHSLWPVSUEBC-XLPZGREQSA-N 0 1 214.221 -0.101 20 5 BBBDMN NC(=O)[C@H]1CCCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839482122 585105126 /nfs/dbraw/zinc/10/51/26/585105126.db2.gz XDGKDQQYKWXPRS-BWZBUEFSSA-N 0 1 241.247 -0.482 20 5 BBBDMN NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839482123 585105047 /nfs/dbraw/zinc/10/50/47/585105047.db2.gz XDGKDQQYKWXPRS-GJMOJQLCSA-N 0 1 241.247 -0.482 20 5 BBBDMN O=C(NN1CCOCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839486575 585105153 /nfs/dbraw/zinc/10/51/53/585105153.db2.gz HDMCIIBHKWIGGI-RNFRBKRXSA-N 0 1 215.209 -0.985 20 5 BBBDMN COC(=O)CN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839502073 585105939 /nfs/dbraw/zinc/10/59/39/585105939.db2.gz BEILMOODCHPSJC-PHDIDXHHSA-N 0 1 216.193 -0.717 20 5 BBBDMN C[C@@H]1COCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839519814 644558396 /nfs/dbraw/zinc/55/83/96/644558396.db2.gz QFGWPHLIWCGMJE-BWZBUEFSSA-N 0 1 214.221 -0.101 20 5 BBBDMN C[C@H]1COCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839519816 644559419 /nfs/dbraw/zinc/55/94/19/644559419.db2.gz QFGWPHLIWCGMJE-XLPZGREQSA-N 0 1 214.221 -0.101 20 5 BBBDMN COC(=O)[C@H](C)CN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839534178 585329291 /nfs/dbraw/zinc/32/92/91/585329291.db2.gz SFPCZIJYYJZEQS-BWZBUEFSSA-N 0 1 244.247 -0.081 20 5 BBBDMN COC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839534179 585329445 /nfs/dbraw/zinc/32/94/45/585329445.db2.gz SFPCZIJYYJZEQS-XLPZGREQSA-N 0 1 244.247 -0.081 20 5 BBBDMN CCOC(=O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839548604 585330294 /nfs/dbraw/zinc/33/02/94/585330294.db2.gz QEKKRVKIJVHIKA-PHDIDXHHSA-N 0 1 216.193 -0.669 20 5 BBBDMN COC(=O)[C@@H]1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839550299 585330433 /nfs/dbraw/zinc/33/04/33/585330433.db2.gz IIACUJSFUVIKIU-BWZBUEFSSA-N 0 1 242.231 -0.327 20 5 BBBDMN COC(=O)[C@H]1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839550301 585330389 /nfs/dbraw/zinc/33/03/89/585330389.db2.gz IIACUJSFUVIKIU-XLPZGREQSA-N 0 1 242.231 -0.327 20 5 BBBDMN CCCN(CC(=O)NC)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839559137 585331153 /nfs/dbraw/zinc/33/11/53/585331153.db2.gz GVJMYDMNFIQELU-HTQZYQBOSA-N 0 1 243.263 -0.364 20 5 BBBDMN CCOC(=O)[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839566013 585330163 /nfs/dbraw/zinc/33/01/63/585330163.db2.gz BGGCMKHJZOHOBF-FSDSQADBSA-N 0 1 230.220 -0.281 20 5 BBBDMN CCOC(=O)[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839566047 585330759 /nfs/dbraw/zinc/33/07/59/585330759.db2.gz BGGCMKHJZOHOBF-RRKCRQDMSA-N 0 1 230.220 -0.281 20 5 BBBDMN CCOC(=O)CN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839592750 585331373 /nfs/dbraw/zinc/33/13/73/585331373.db2.gz AUPDKEWSWVRBDR-RNFRBKRXSA-N 0 1 230.220 -0.327 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(C2CC2)CC1 ZINC000839595968 585331699 /nfs/dbraw/zinc/33/16/99/585331699.db2.gz PSCBVXQHHDPQGJ-NXEZZACHSA-N 0 1 239.275 -0.042 20 5 BBBDMN O=C(CNC(=O)[C@@H]1CC1[N+](=O)[O-])OCC1CC1 ZINC000839626102 585332817 /nfs/dbraw/zinc/33/28/17/585332817.db2.gz PGCQCGHLHGGFGN-HTQZYQBOSA-N 0 1 242.231 -0.279 20 5 BBBDMN CC(C)OC(=O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839654037 585333427 /nfs/dbraw/zinc/33/34/27/585333427.db2.gz BDQXPQLSHAKXED-RNFRBKRXSA-N 0 1 230.220 -0.281 20 5 BBBDMN O=C(N[C@@H]1CCCOC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839664013 585334432 /nfs/dbraw/zinc/33/44/32/585334432.db2.gz WTDUFBQLPSGHEI-BWZBUEFSSA-N 0 1 214.221 -0.053 20 5 BBBDMN O=C(N[C@H]1CCCOC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839664016 585334541 /nfs/dbraw/zinc/33/45/41/585334541.db2.gz WTDUFBQLPSGHEI-XLPZGREQSA-N 0 1 214.221 -0.053 20 5 BBBDMN CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839664401 585334464 /nfs/dbraw/zinc/33/44/64/585334464.db2.gz QNSAXOMRWVWMME-BWZBUEFSSA-N 0 1 241.247 -0.611 20 5 BBBDMN CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839664455 585334439 /nfs/dbraw/zinc/33/44/39/585334439.db2.gz QNSAXOMRWVWMME-GJMOJQLCSA-N 0 1 241.247 -0.611 20 5 BBBDMN O=C(NC1=CC=NCC1=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839671018 585336220 /nfs/dbraw/zinc/33/62/20/585336220.db2.gz XXIYGEGAHMVEMS-IYSWYEEDSA-N 0 1 223.188 -0.187 20 5 BBBDMN COC(=O)[C@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C(C)C ZINC000839674275 585336603 /nfs/dbraw/zinc/33/66/03/585336603.db2.gz MJAAJOZANAQBNT-BWZBUEFSSA-N 0 1 244.247 -0.035 20 5 BBBDMN COC(=O)[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C(C)C ZINC000839674277 585336872 /nfs/dbraw/zinc/33/68/72/585336872.db2.gz MJAAJOZANAQBNT-PRJMDXOYSA-N 0 1 244.247 -0.035 20 5 BBBDMN COC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839681154 585337238 /nfs/dbraw/zinc/33/72/38/585337238.db2.gz SXRYBUXYQXFVOH-RNFRBKRXSA-N 0 1 200.194 -0.491 20 5 BBBDMN CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H]1CCN(C)C1=O ZINC000839688142 585335175 /nfs/dbraw/zinc/33/51/75/585335175.db2.gz PBMMCDYDMXGOJT-BWZBUEFSSA-N 0 1 241.247 -0.659 20 5 BBBDMN CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@H]1CCN(C)C1=O ZINC000839688143 585335342 /nfs/dbraw/zinc/33/53/42/585335342.db2.gz PBMMCDYDMXGOJT-GJMOJQLCSA-N 0 1 241.247 -0.659 20 5 BBBDMN COC[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC000839689655 585335438 /nfs/dbraw/zinc/33/54/38/585335438.db2.gz DOTCWBFLKLUCJU-IWSPIJDZSA-N 0 1 244.247 -0.475 20 5 BBBDMN CC[C@](C)(O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839690618 585335291 /nfs/dbraw/zinc/33/52/91/585335291.db2.gz DHZXJQWQINWZAB-BHNWBGBOSA-N 0 1 216.237 -0.071 20 5 BBBDMN CC[C@@](C)(O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839690620 585335242 /nfs/dbraw/zinc/33/52/42/585335242.db2.gz DHZXJQWQINWZAB-ZXFLCMHBSA-N 0 1 216.237 -0.071 20 5 BBBDMN C[C@](O)(CNC(=O)[C@@H]1CC1[N+](=O)[O-])C1CC1 ZINC000839691718 585335142 /nfs/dbraw/zinc/33/51/42/585335142.db2.gz LUDHJOPUKJMGLI-MRTMQBJTSA-N 0 1 228.248 -0.071 20 5 BBBDMN C[C@@](O)(CNC(=O)[C@@H]1CC1[N+](=O)[O-])C1CC1 ZINC000839691720 585335354 /nfs/dbraw/zinc/33/53/54/585335354.db2.gz LUDHJOPUKJMGLI-NQMVMOMDSA-N 0 1 228.248 -0.071 20 5 BBBDMN CSC[C@@](C)(O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839692781 585335450 /nfs/dbraw/zinc/33/54/50/585335450.db2.gz RHXPPTBZBJJTKQ-BHNWBGBOSA-N 0 1 248.304 -0.118 20 5 BBBDMN CSC[C@](C)(O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839692796 585335554 /nfs/dbraw/zinc/33/55/54/585335554.db2.gz RHXPPTBZBJJTKQ-ZXFLCMHBSA-N 0 1 248.304 -0.118 20 5 BBBDMN C[C@H]1CC(=O)NCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839693658 585335722 /nfs/dbraw/zinc/33/57/22/585335722.db2.gz PRSLEHNJCQAOGA-XLPZGREQSA-N 0 1 241.247 -0.611 20 5 BBBDMN COCCOC[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839693688 585335683 /nfs/dbraw/zinc/33/56/83/585335683.db2.gz QCKSXJVYDQYWKL-DJLDLDEBSA-N 0 1 246.263 -0.181 20 5 BBBDMN COCCOC[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839693690 585335482 /nfs/dbraw/zinc/33/54/82/585335482.db2.gz QCKSXJVYDQYWKL-IWSPIJDZSA-N 0 1 246.263 -0.181 20 5 BBBDMN COC(=O)[C@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C1CC1 ZINC000839694633 585335716 /nfs/dbraw/zinc/33/57/16/585335716.db2.gz QWDNOLZPWCRWGD-BWZBUEFSSA-N 0 1 242.231 -0.281 20 5 BBBDMN COC(=O)[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C1CC1 ZINC000839694636 585335694 /nfs/dbraw/zinc/33/56/94/585335694.db2.gz QWDNOLZPWCRWGD-PRJMDXOYSA-N 0 1 242.231 -0.281 20 5 BBBDMN O=C(NC[C@@H](O)C(F)(F)F)[C@@H]1CC1[N+](=O)[O-] ZINC000839697181 585335532 /nfs/dbraw/zinc/33/55/32/585335532.db2.gz SWPSNOVNMNFYFT-UOWFLXDJSA-N 0 1 242.153 -0.309 20 5 BBBDMN CO[C@@H]1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839697358 585335799 /nfs/dbraw/zinc/33/57/99/585335799.db2.gz FYIJXGNRIJYTOB-BWZBUEFSSA-N 0 1 214.221 -0.101 20 5 BBBDMN CO[C@H]1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839697359 585335544 /nfs/dbraw/zinc/33/55/44/585335544.db2.gz FYIJXGNRIJYTOB-XLPZGREQSA-N 0 1 214.221 -0.101 20 5 BBBDMN CN1CCC[C@@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1=O ZINC000839697785 585335504 /nfs/dbraw/zinc/33/55/04/585335504.db2.gz IJWUNEOSOHBULG-BWZBUEFSSA-N 0 1 241.247 -0.611 20 5 BBBDMN CN1CCC[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1=O ZINC000839697786 585335624 /nfs/dbraw/zinc/33/56/24/585335624.db2.gz IJWUNEOSOHBULG-GJMOJQLCSA-N 0 1 241.247 -0.611 20 5 BBBDMN O=C(NC[C@H]1CCC[C@@H]1O)[C@@H]1CC1[N+](=O)[O-] ZINC000839697938 585335521 /nfs/dbraw/zinc/33/55/21/585335521.db2.gz KDCIPDZBZOZIOY-BGZDPUMWSA-N 0 1 228.248 -0.071 20 5 BBBDMN O=C(NC[C@@H]1CCC[C@H]1O)[C@@H]1CC1[N+](=O)[O-] ZINC000839697940 585335548 /nfs/dbraw/zinc/33/55/48/585335548.db2.gz KDCIPDZBZOZIOY-JQCXWYLXSA-N 0 1 228.248 -0.071 20 5 BBBDMN CCNC(=O)C1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839697961 585335706 /nfs/dbraw/zinc/33/57/06/585335706.db2.gz KRKJGTAQQHEVMV-HTQZYQBOSA-N 0 1 241.247 -0.754 20 5 BBBDMN C[C@@H](O)CCN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839699795 585336071 /nfs/dbraw/zinc/33/60/71/585336071.db2.gz AVSYCFUESBCRQY-BWZBUEFSSA-N 0 1 216.237 -0.119 20 5 BBBDMN C[C@H](O)CCN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839699796 585335987 /nfs/dbraw/zinc/33/59/87/585335987.db2.gz AVSYCFUESBCRQY-XLPZGREQSA-N 0 1 216.237 -0.119 20 5 BBBDMN COC(=O)C(C)(C)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839699898 585335844 /nfs/dbraw/zinc/33/58/44/585335844.db2.gz DHWSXHUPGYWIIC-RNFRBKRXSA-N 0 1 244.247 -0.033 20 5 BBBDMN CCOC(=O)[C@H](C)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839699963 585335994 /nfs/dbraw/zinc/33/59/94/585335994.db2.gz HRWPKEGTGPEBBG-BWZBUEFSSA-N 0 1 244.247 -0.033 20 5 BBBDMN CCOC(=O)[C@@H](C)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839699964 585335872 /nfs/dbraw/zinc/33/58/72/585335872.db2.gz HRWPKEGTGPEBBG-XLPZGREQSA-N 0 1 244.247 -0.033 20 5 BBBDMN CC[C@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C(=O)OC ZINC000839700901 585336057 /nfs/dbraw/zinc/33/60/57/585336057.db2.gz QGVOUHDGVBMFIQ-DSYKOEDSSA-N 0 1 230.220 -0.281 20 5 BBBDMN CC[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C(=O)OC ZINC000839700902 585335890 /nfs/dbraw/zinc/33/58/90/585335890.db2.gz QGVOUHDGVBMFIQ-FSDSQADBSA-N 0 1 230.220 -0.281 20 5 BBBDMN CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H]1CCOC1 ZINC000839703544 585337580 /nfs/dbraw/zinc/33/75/80/585337580.db2.gz GUZSQQXEARSROY-BWZBUEFSSA-N 0 1 214.221 -0.101 20 5 BBBDMN CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@H]1CCOC1 ZINC000839703545 585337593 /nfs/dbraw/zinc/33/75/93/585337593.db2.gz GUZSQQXEARSROY-XLPZGREQSA-N 0 1 214.221 -0.101 20 5 BBBDMN COC(=O)[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839703804 585337507 /nfs/dbraw/zinc/33/75/07/585337507.db2.gz KLXSRLVRHWTPME-HSUXUTPPSA-N 0 1 216.193 -0.671 20 5 BBBDMN CC1(C)OC[C@@H](CNC(=O)[C@@H]2CC2[N+](=O)[O-])O1 ZINC000839704246 585337449 /nfs/dbraw/zinc/33/74/49/585337449.db2.gz UVXBMLDUXIRABE-BWZBUEFSSA-N 0 1 244.247 -0.081 20 5 BBBDMN CC1(C)OC[C@H](CNC(=O)[C@@H]2CC2[N+](=O)[O-])O1 ZINC000839704253 585337558 /nfs/dbraw/zinc/33/75/58/585337558.db2.gz UVXBMLDUXIRABE-XLPZGREQSA-N 0 1 244.247 -0.081 20 5 BBBDMN O=C(NCCSCCCO)[C@@H]1CC1[N+](=O)[O-] ZINC000839704313 585337515 /nfs/dbraw/zinc/33/75/15/585337515.db2.gz WGSHCBUZYVUHLO-HTQZYQBOSA-N 0 1 248.304 -0.117 20 5 BBBDMN C[C@@H](CO)[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839704634 585337361 /nfs/dbraw/zinc/33/73/61/585337361.db2.gz BWTJINCCVFQBMD-LXGUWJNJSA-N 0 1 216.237 -0.215 20 5 BBBDMN C[C@@H](CO)[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839704635 585337439 /nfs/dbraw/zinc/33/74/39/585337439.db2.gz BWTJINCCVFQBMD-RULNZFCNSA-N 0 1 216.237 -0.215 20 5 BBBDMN C[C@H](CO)[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839704636 585337382 /nfs/dbraw/zinc/33/73/82/585337382.db2.gz BWTJINCCVFQBMD-ULAWRXDQSA-N 0 1 216.237 -0.215 20 5 BBBDMN C[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])[C@H](C)CO ZINC000839704637 585337601 /nfs/dbraw/zinc/33/76/01/585337601.db2.gz BWTJINCCVFQBMD-WCTZXXKLSA-N 0 1 216.237 -0.215 20 5 BBBDMN CC[C@@H](O)CCNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839705054 585337796 /nfs/dbraw/zinc/33/77/96/585337796.db2.gz BPPIHVKMBHCPLB-BWZBUEFSSA-N 0 1 216.237 -0.071 20 5 BBBDMN CC[C@H](O)CCNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839705055 585337721 /nfs/dbraw/zinc/33/77/21/585337721.db2.gz BPPIHVKMBHCPLB-XLPZGREQSA-N 0 1 216.237 -0.071 20 5 BBBDMN CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839706269 585337759 /nfs/dbraw/zinc/33/77/59/585337759.db2.gz MLWPOGRAQHUTNM-LXGUWJNJSA-N 0 1 248.304 -0.120 20 5 BBBDMN CS[C@@H](CO)[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839706274 585337842 /nfs/dbraw/zinc/33/78/42/585337842.db2.gz MLWPOGRAQHUTNM-OSMVPFSASA-N 0 1 248.304 -0.120 20 5 BBBDMN CS[C@H](CO)[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839706277 585337689 /nfs/dbraw/zinc/33/76/89/585337689.db2.gz MLWPOGRAQHUTNM-WCTZXXKLSA-N 0 1 248.304 -0.120 20 5 BBBDMN CS[C@@H](CO)[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839706282 585337812 /nfs/dbraw/zinc/33/78/12/585337812.db2.gz MLWPOGRAQHUTNM-XUTVFYLZSA-N 0 1 248.304 -0.120 20 5 BBBDMN O=C(N[C@@H](CCO)C1CC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839706456 585337681 /nfs/dbraw/zinc/33/76/81/585337681.db2.gz WMDVXNLXGPHLHH-HRDYMLBCSA-N 0 1 228.248 -0.071 20 5 BBBDMN O=C(N[C@H](CCO)C1CC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839706457 585337705 /nfs/dbraw/zinc/33/77/05/585337705.db2.gz WMDVXNLXGPHLHH-IWSPIJDZSA-N 0 1 228.248 -0.071 20 5 BBBDMN CC(C)(CO)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839707180 585337828 /nfs/dbraw/zinc/33/78/28/585337828.db2.gz BNRXKJYCCULMNC-RNFRBKRXSA-N 0 1 216.237 -0.214 20 5 BBBDMN CC1(CNC(=O)[C@@H]2CC2[N+](=O)[O-])OCCO1 ZINC000839708401 585337648 /nfs/dbraw/zinc/33/76/48/585337648.db2.gz IYRPJKFGXPLBHL-RNFRBKRXSA-N 0 1 230.220 -0.469 20 5 BBBDMN CNC(=O)[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])C(C)C ZINC000839708564 585337674 /nfs/dbraw/zinc/33/76/74/585337674.db2.gz KZCWDYVMMWVDCZ-PRJMDXOYSA-N 0 1 243.263 -0.462 20 5 BBBDMN CCC[C@@H](O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839708673 585337623 /nfs/dbraw/zinc/33/76/23/585337623.db2.gz LTOJSBRLUHEMQF-BWZBUEFSSA-N 0 1 216.237 -0.071 20 5 BBBDMN CCC[C@H](O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839708674 585337641 /nfs/dbraw/zinc/33/76/41/585337641.db2.gz LTOJSBRLUHEMQF-XLPZGREQSA-N 0 1 216.237 -0.071 20 5 BBBDMN CC(C)[C@H](O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839709269 585337750 /nfs/dbraw/zinc/33/77/50/585337750.db2.gz RKONTSYTTJZICQ-BWZBUEFSSA-N 0 1 216.237 -0.215 20 5 BBBDMN CC(C)[C@@H](O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839709271 585337710 /nfs/dbraw/zinc/33/77/10/585337710.db2.gz RKONTSYTTJZICQ-PRJMDXOYSA-N 0 1 216.237 -0.215 20 5 BBBDMN CC[C@H](CCO)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839710866 585338064 /nfs/dbraw/zinc/33/80/64/585338064.db2.gz XIOZTIRHTYPLFM-BWZBUEFSSA-N 0 1 216.237 -0.071 20 5 BBBDMN CC[C@@H](CCO)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839710867 585337959 /nfs/dbraw/zinc/33/79/59/585337959.db2.gz XIOZTIRHTYPLFM-XLPZGREQSA-N 0 1 216.237 -0.071 20 5 BBBDMN CC(C)CN(CC(N)=O)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839713193 585338108 /nfs/dbraw/zinc/33/81/08/585338108.db2.gz PJYPUOCBOVTXIF-HTQZYQBOSA-N 0 1 243.263 -0.379 20 5 BBBDMN CC[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H]1O ZINC000839713879 585338128 /nfs/dbraw/zinc/33/81/28/585338128.db2.gz HNJXRYQKSHLDCG-BGZDPUMWSA-N 0 1 228.248 -0.119 20 5 BBBDMN CC[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@H]1O ZINC000839713882 585338117 /nfs/dbraw/zinc/33/81/17/585338117.db2.gz HNJXRYQKSHLDCG-FNCVBFRFSA-N 0 1 228.248 -0.119 20 5 BBBDMN CC[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@H]1O ZINC000839713884 585337942 /nfs/dbraw/zinc/33/79/42/585337942.db2.gz HNJXRYQKSHLDCG-JQCXWYLXSA-N 0 1 228.248 -0.119 20 5 BBBDMN CC[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H]1O ZINC000839713886 585338020 /nfs/dbraw/zinc/33/80/20/585338020.db2.gz HNJXRYQKSHLDCG-KDXUFGMBSA-N 0 1 228.248 -0.119 20 5 BBBDMN CN(C[C@H](O)C1CC1)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839714254 585337974 /nfs/dbraw/zinc/33/79/74/585337974.db2.gz DIHQDCLTIMAQBA-HLTSFMKQSA-N 0 1 228.248 -0.119 20 5 BBBDMN CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839714255 585337997 /nfs/dbraw/zinc/33/79/97/585337997.db2.gz DIHQDCLTIMAQBA-IWSPIJDZSA-N 0 1 228.248 -0.119 20 5 BBBDMN C[C@]1(NC(=O)[C@@H]2CC2[N+](=O)[O-])CCOC1 ZINC000839714715 585337902 /nfs/dbraw/zinc/33/79/02/585337902.db2.gz HLFYUZBFNFBAKP-BHNWBGBOSA-N 0 1 214.221 -0.053 20 5 BBBDMN C[C@@]1(NC(=O)[C@@H]2CC2[N+](=O)[O-])CCOC1 ZINC000839714716 585338069 /nfs/dbraw/zinc/33/80/69/585338069.db2.gz HLFYUZBFNFBAKP-ZXFLCMHBSA-N 0 1 214.221 -0.053 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N(CCO)C1CC1 ZINC000839714986 585338147 /nfs/dbraw/zinc/33/81/47/585338147.db2.gz LZAUQQKIVIAHMB-HTQZYQBOSA-N 0 1 214.221 -0.365 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N(CCO)CC1CC1 ZINC000839715049 585337964 /nfs/dbraw/zinc/33/79/64/585337964.db2.gz NGJCLCTWMCUUPG-RKDXNWHRSA-N 0 1 228.248 -0.118 20 5 BBBDMN CSC[C@@H](CCO)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839715900 585338480 /nfs/dbraw/zinc/33/84/80/585338480.db2.gz WLCGRHNSFSGIED-BWZBUEFSSA-N 0 1 248.304 -0.118 20 5 BBBDMN CSC[C@H](CCO)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839715901 585338406 /nfs/dbraw/zinc/33/84/06/585338406.db2.gz WLCGRHNSFSGIED-XLPZGREQSA-N 0 1 248.304 -0.118 20 5 BBBDMN C[C@H](CO)N(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839715968 585338487 /nfs/dbraw/zinc/33/84/87/585338487.db2.gz JQRMUTUJQJKDJS-FSDSQADBSA-N 0 1 202.210 -0.509 20 5 BBBDMN C[C@@H](CO)N(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839715969 585338362 /nfs/dbraw/zinc/33/83/62/585338362.db2.gz JQRMUTUJQJKDJS-RRKCRQDMSA-N 0 1 202.210 -0.509 20 5 BBBDMN COC1(C)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839718907 585338261 /nfs/dbraw/zinc/33/82/61/585338261.db2.gz SWSOTQXSVCVKRS-RNFRBKRXSA-N 0 1 214.221 -0.101 20 5 BBBDMN C[C@@H](O)CN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839719070 585338253 /nfs/dbraw/zinc/33/82/53/585338253.db2.gz MZSKAVIJDCRSHB-FSDSQADBSA-N 0 1 202.210 -0.509 20 5 BBBDMN C[C@H](O)CN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839719071 585338482 /nfs/dbraw/zinc/33/84/82/585338482.db2.gz MZSKAVIJDCRSHB-RRKCRQDMSA-N 0 1 202.210 -0.509 20 5 BBBDMN CCN1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1=O ZINC000839724401 585338566 /nfs/dbraw/zinc/33/85/66/585338566.db2.gz CMDURGUNLKKPLK-HTQZYQBOSA-N 0 1 241.247 -0.658 20 5 BBBDMN CC(C)[C@@H](CO)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839724807 585338730 /nfs/dbraw/zinc/33/87/30/585338730.db2.gz NVEBTRHPTPWUPK-BWZBUEFSSA-N 0 1 216.237 -0.215 20 5 BBBDMN O=C(N[C@H](CO)CC1CC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839724976 585338688 /nfs/dbraw/zinc/33/86/88/585338688.db2.gz POVOSDYHRVHUHR-DJLDLDEBSA-N 0 1 228.248 -0.071 20 5 BBBDMN O=C(N[C@@H](CO)CC1CC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839724980 585338675 /nfs/dbraw/zinc/33/86/75/585338675.db2.gz POVOSDYHRVHUHR-IWSPIJDZSA-N 0 1 228.248 -0.071 20 5 BBBDMN O=C(NCC1(CO)CCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839725426 585338812 /nfs/dbraw/zinc/33/88/12/585338812.db2.gz IWUHLMGXYYBQDZ-HTQZYQBOSA-N 0 1 228.248 -0.070 20 5 BBBDMN CC1(C)OCC(NC(=O)[C@@H]2CC2[N+](=O)[O-])CO1 ZINC000839726847 585338568 /nfs/dbraw/zinc/33/85/68/585338568.db2.gz SZDGZHDNUUIQMM-HTQZYQBOSA-N 0 1 244.247 -0.081 20 5 BBBDMN CN(C(=O)[C@@H]1CC1[N+](=O)[O-])C1CC(O)C1 ZINC000839726857 585338800 /nfs/dbraw/zinc/33/88/00/585338800.db2.gz SZOROCNXWWBXPJ-DWYQZRHDSA-N 0 1 214.221 -0.367 20 5 BBBDMN O=C(NCC(F)(F)CO)[C@@H]1CC1[N+](=O)[O-] ZINC000839727638 585338883 /nfs/dbraw/zinc/33/88/83/585338883.db2.gz FLJOKDPMRUUHAV-RFZPGFLSSA-N 0 1 224.163 -0.605 20 5 BBBDMN COC(=O)C1(CNC(=O)[C@@H]2CC2[N+](=O)[O-])CC1 ZINC000839728503 585338923 /nfs/dbraw/zinc/33/89/23/585338923.db2.gz KVMBVHMHYDYSAX-RNFRBKRXSA-N 0 1 242.231 -0.279 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCC[C@@H]1CO ZINC000839728534 585338835 /nfs/dbraw/zinc/33/88/35/585338835.db2.gz LFURTCUZBIALDB-BWZBUEFSSA-N 0 1 214.221 -0.365 20 5 BBBDMN CC(C)(O)CCNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839728771 585338846 /nfs/dbraw/zinc/33/88/46/585338846.db2.gz OGYUIBAMFMGWIO-RNFRBKRXSA-N 0 1 216.237 -0.071 20 5 BBBDMN CC(C)N1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839729189 644630508 /nfs/dbraw/zinc/63/05/08/644630508.db2.gz ADNVYKJDQDVNGV-RKDXNWHRSA-N 0 1 227.264 -0.140 20 5 BBBDMN C[C@@H]1C(=O)N(C)CCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839730665 644631342 /nfs/dbraw/zinc/63/13/42/644631342.db2.gz IYZBYRYVHWSEFE-BWZBUEFSSA-N 0 1 241.247 -0.659 20 5 BBBDMN C[C@H]1C(=O)N(C)CCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839730666 644631024 /nfs/dbraw/zinc/63/10/24/644631024.db2.gz IYZBYRYVHWSEFE-XLPZGREQSA-N 0 1 241.247 -0.659 20 5 BBBDMN CC(C)C1(O)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839731889 644631332 /nfs/dbraw/zinc/63/13/32/644631332.db2.gz BAXRJYVEFPZWLQ-HTQZYQBOSA-N 0 1 228.248 -0.119 20 5 BBBDMN C[C@@H]1CN(C)C(=O)CN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839732100 644631185 /nfs/dbraw/zinc/63/11/85/644631185.db2.gz CMBIGVWYZOPWDX-BWZBUEFSSA-N 0 1 241.247 -0.659 20 5 BBBDMN C[C@H]1CN(C)C(=O)CN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839732104 644631002 /nfs/dbraw/zinc/63/10/02/644631002.db2.gz CMBIGVWYZOPWDX-XLPZGREQSA-N 0 1 241.247 -0.659 20 5 BBBDMN C[C@H](CO)N(C[C@H](C)O)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839732639 585337197 /nfs/dbraw/zinc/33/71/97/585337197.db2.gz GJDZRPBIWSLZPN-BZNPZCIMSA-N 0 1 246.263 -0.758 20 5 BBBDMN C[C@@H](O)CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@H](C)CO ZINC000839732641 585337212 /nfs/dbraw/zinc/33/72/12/585337212.db2.gz GJDZRPBIWSLZPN-FNCVBFRFSA-N 0 1 246.263 -0.758 20 5 BBBDMN C[C@@H](O)CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H](C)CO ZINC000839732644 585337044 /nfs/dbraw/zinc/33/70/44/585337044.db2.gz GJDZRPBIWSLZPN-JQCXWYLXSA-N 0 1 246.263 -0.758 20 5 BBBDMN C[C@H](O)CN(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H](C)CO ZINC000839732646 585336986 /nfs/dbraw/zinc/33/69/86/585336986.db2.gz GJDZRPBIWSLZPN-RBXMUDONSA-N 0 1 246.263 -0.758 20 5 BBBDMN CCN1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1=O ZINC000839732783 585337162 /nfs/dbraw/zinc/33/71/62/585337162.db2.gz DIBZEXZGGNCJCE-RNFRBKRXSA-N 0 1 227.220 -0.700 20 5 BBBDMN CC1(C)[C@@H](O)C[C@@H]1NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839733120 585337306 /nfs/dbraw/zinc/33/73/06/585337306.db2.gz ZOUHBPKVKLYPQD-NGJRWZKOSA-N 0 1 228.248 -0.073 20 5 BBBDMN CC1(C)[C@H](O)C[C@@H]1NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839733122 585337279 /nfs/dbraw/zinc/33/72/79/585337279.db2.gz ZOUHBPKVKLYPQD-OOJXKGFFSA-N 0 1 228.248 -0.073 20 5 BBBDMN CC1(C)[C@H](O)C[C@H]1NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839733123 585337038 /nfs/dbraw/zinc/33/70/38/585337038.db2.gz ZOUHBPKVKLYPQD-WCTZXXKLSA-N 0 1 228.248 -0.073 20 5 BBBDMN CC1(C)[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H]1O ZINC000839733125 585337065 /nfs/dbraw/zinc/33/70/65/585337065.db2.gz ZOUHBPKVKLYPQD-XUTVFYLZSA-N 0 1 228.248 -0.073 20 5 BBBDMN CO[C@H](C)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839733490 585337512 /nfs/dbraw/zinc/33/75/12/585337512.db2.gz JXMJSUVKMUJVLV-FSDSQADBSA-N 0 1 202.210 -0.197 20 5 BBBDMN CO[C@@H](C)CNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839733492 585337461 /nfs/dbraw/zinc/33/74/61/585337461.db2.gz JXMJSUVKMUJVLV-RRKCRQDMSA-N 0 1 202.210 -0.197 20 5 BBBDMN COCCCN(CCO)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839734050 585337505 /nfs/dbraw/zinc/33/75/05/585337505.db2.gz QCCGLOUHBKFTML-RKDXNWHRSA-N 0 1 246.263 -0.491 20 5 BBBDMN C[C@H]1C(=O)NCCCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839734083 585337329 /nfs/dbraw/zinc/33/73/29/585337329.db2.gz OIEHKNUMDLUIGK-XLPZGREQSA-N 0 1 241.247 -0.611 20 5 BBBDMN C[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H](CO)O1 ZINC000839734360 585337536 /nfs/dbraw/zinc/33/75/36/585337536.db2.gz ULSQICHKXQQMLJ-BZNPZCIMSA-N 0 1 244.247 -0.740 20 5 BBBDMN C[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@H](CO)O1 ZINC000839734367 585337375 /nfs/dbraw/zinc/33/73/75/585337375.db2.gz ULSQICHKXQQMLJ-FNCVBFRFSA-N 0 1 244.247 -0.740 20 5 BBBDMN C[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@H](CO)O1 ZINC000839734369 585337347 /nfs/dbraw/zinc/33/73/47/585337347.db2.gz ULSQICHKXQQMLJ-JQCXWYLXSA-N 0 1 244.247 -0.740 20 5 BBBDMN C[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H](CO)O1 ZINC000839734370 585337386 /nfs/dbraw/zinc/33/73/86/585337386.db2.gz ULSQICHKXQQMLJ-RBXMUDONSA-N 0 1 244.247 -0.740 20 5 BBBDMN CCN(C)C(=O)[C@@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839734422 585337509 /nfs/dbraw/zinc/33/75/09/585337509.db2.gz PCEJLNZTOCACSY-BWZBUEFSSA-N 0 1 243.263 -0.365 20 5 BBBDMN CCN(C)C(=O)[C@H](C)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839734424 585337356 /nfs/dbraw/zinc/33/73/56/585337356.db2.gz PCEJLNZTOCACSY-XLPZGREQSA-N 0 1 243.263 -0.365 20 5 BBBDMN CO[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H]1OC ZINC000839736919 585337335 /nfs/dbraw/zinc/33/73/35/585337335.db2.gz QNMPTUIVNFRNKX-BGZDPUMWSA-N 0 1 244.247 -0.476 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N1CC(=O)N(C2CC2)C1 ZINC000839747206 585340196 /nfs/dbraw/zinc/34/01/96/585340196.db2.gz AIWXNKXEDKOONO-HTQZYQBOSA-N 0 1 239.231 -0.558 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N(CCO)CC(F)F ZINC000839747352 585340074 /nfs/dbraw/zinc/34/00/74/585340074.db2.gz HUPOBUCJRSEQTF-PHDIDXHHSA-N 0 1 238.190 -0.262 20 5 BBBDMN COC(=O)[C@@H](C)N(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839749909 585340470 /nfs/dbraw/zinc/34/04/70/585340470.db2.gz FVCZSXXOPNLEEC-FSDSQADBSA-N 0 1 230.220 -0.329 20 5 BBBDMN COC(=O)[C@H](C)N(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839749911 585340359 /nfs/dbraw/zinc/34/03/59/585340359.db2.gz FVCZSXXOPNLEEC-RRKCRQDMSA-N 0 1 230.220 -0.329 20 5 BBBDMN CC1(C)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@H]1O ZINC000839749934 585340321 /nfs/dbraw/zinc/34/03/21/585340321.db2.gz WQFOWZDGZHBXMN-BWZBUEFSSA-N 0 1 228.248 -0.119 20 5 BBBDMN CC1(C)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H]1O ZINC000839749935 585340448 /nfs/dbraw/zinc/34/04/48/585340448.db2.gz WQFOWZDGZHBXMN-PRJMDXOYSA-N 0 1 228.248 -0.119 20 5 BBBDMN CCN(CCOCCO)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839756683 585340609 /nfs/dbraw/zinc/34/06/09/585340609.db2.gz BRINUWWYCCZNFE-RKDXNWHRSA-N 0 1 246.263 -0.491 20 5 BBBDMN O=C(OCCNC(=O)[C@@H]1CC1[N+](=O)[O-])C1CC1 ZINC000839758169 585340712 /nfs/dbraw/zinc/34/07/12/585340712.db2.gz RHBWUYRYBKREJT-HTQZYQBOSA-N 0 1 242.231 -0.279 20 5 BBBDMN C[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC(=O)N1C ZINC000839758718 585340501 /nfs/dbraw/zinc/34/05/01/585340501.db2.gz XIWGKQWVHKYDDZ-BWZBUEFSSA-N 0 1 241.247 -0.659 20 5 BBBDMN C[C@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC(=O)N1C ZINC000839758719 585340709 /nfs/dbraw/zinc/34/07/09/585340709.db2.gz XIWGKQWVHKYDDZ-XLPZGREQSA-N 0 1 241.247 -0.659 20 5 BBBDMN CCN1CC[C@@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1=O ZINC000839759805 585340622 /nfs/dbraw/zinc/34/06/22/585340622.db2.gz BTUSKLVPNQHJMX-BWZBUEFSSA-N 0 1 241.247 -0.611 20 5 BBBDMN CCN1CC[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1=O ZINC000839759806 585340570 /nfs/dbraw/zinc/34/05/70/585340570.db2.gz BTUSKLVPNQHJMX-GJMOJQLCSA-N 0 1 241.247 -0.611 20 5 BBBDMN CCC1(O)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839760937 644631373 /nfs/dbraw/zinc/63/13/73/644631373.db2.gz VMNIDXYSWGVDQX-RNFRBKRXSA-N 0 1 214.221 -0.365 20 5 BBBDMN CC1(O)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839761955 585339121 /nfs/dbraw/zinc/33/91/21/585339121.db2.gz RJRGOTFPBWJKOK-PHDIDXHHSA-N 0 1 200.194 -0.755 20 5 BBBDMN COCC1(NC(=O)[C@@H]2CC2[N+](=O)[O-])CC1 ZINC000839764277 585339149 /nfs/dbraw/zinc/33/91/49/585339149.db2.gz ZQGLVXVIHOYNIA-RNFRBKRXSA-N 0 1 214.221 -0.053 20 5 BBBDMN COCCOCCN(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839772284 585340862 /nfs/dbraw/zinc/34/08/62/585340862.db2.gz BDXQOWAPHPEIFM-RKDXNWHRSA-N 0 1 246.263 -0.227 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCO[C@@H]2C[C@@H]21 ZINC000839776701 585341177 /nfs/dbraw/zinc/34/11/77/585341177.db2.gz NHPFPKIBYCUMDF-OOJXKGFFSA-N 0 1 212.205 -0.349 20 5 BBBDMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCO[C@H]2C[C@H]21 ZINC000839776705 585341257 /nfs/dbraw/zinc/34/12/57/585341257.db2.gz NHPFPKIBYCUMDF-XUTVFYLZSA-N 0 1 212.205 -0.349 20 5 BBBDMN COCC[C@@H](COC)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839777182 585341483 /nfs/dbraw/zinc/34/14/83/585341483.db2.gz OZGHTQAXTDAREQ-DJLDLDEBSA-N 0 1 246.263 -0.181 20 5 BBBDMN COCC[C@H](COC)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839777185 585341407 /nfs/dbraw/zinc/34/14/07/585341407.db2.gz OZGHTQAXTDAREQ-IWSPIJDZSA-N 0 1 246.263 -0.181 20 5 BBBDMN CCOC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000839777325 585341445 /nfs/dbraw/zinc/34/14/45/585341445.db2.gz AUPUBAMFQAXMGA-HTQZYQBOSA-N 0 1 214.221 -0.101 20 5 BBBDMN COC[C@H]1CCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839777708 585341517 /nfs/dbraw/zinc/34/15/17/585341517.db2.gz LLVZIGRDEJWUJA-BWZBUEFSSA-N 0 1 214.221 -0.101 20 5 BBBDMN COC[C@@H]1CCN1C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839777709 585341387 /nfs/dbraw/zinc/34/13/87/585341387.db2.gz LLVZIGRDEJWUJA-XLPZGREQSA-N 0 1 214.221 -0.101 20 5 BBBDMN CCCN(CC(N)=O)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839779874 585341772 /nfs/dbraw/zinc/34/17/72/585341772.db2.gz UUKUISQLUZNGAC-RNFRBKRXSA-N 0 1 229.236 -0.625 20 5 BBBDMN CC[C@H](CO)N(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839781489 585341723 /nfs/dbraw/zinc/34/17/23/585341723.db2.gz QQZFOICMOPQBHO-BWZBUEFSSA-N 0 1 216.237 -0.119 20 5 BBBDMN CC[C@@H](CO)N(C)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839781490 585341821 /nfs/dbraw/zinc/34/18/21/585341821.db2.gz QQZFOICMOPQBHO-XLPZGREQSA-N 0 1 216.237 -0.119 20 5 BBBDMN CCN1C[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])CC1=O ZINC000839781878 585341603 /nfs/dbraw/zinc/34/16/03/585341603.db2.gz AXZNOZHPHVHWRG-BWZBUEFSSA-N 0 1 241.247 -0.611 20 5 BBBDMN CCN1C[C@@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])CC1=O ZINC000839781881 585341662 /nfs/dbraw/zinc/34/16/62/585341662.db2.gz AXZNOZHPHVHWRG-XLPZGREQSA-N 0 1 241.247 -0.611 20 5 BBBDMN CC[C@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])[C@H](C)O ZINC000839782552 585341730 /nfs/dbraw/zinc/34/17/30/585341730.db2.gz MEXAHIOYMCLLTG-FKSUSPILSA-N 0 1 216.237 -0.073 20 5 BBBDMN CC[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])[C@H](C)O ZINC000839782554 585341828 /nfs/dbraw/zinc/34/18/28/585341828.db2.gz MEXAHIOYMCLLTG-LXGUWJNJSA-N 0 1 216.237 -0.073 20 5 BBBDMN CC[C@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H](C)O ZINC000839782556 585341747 /nfs/dbraw/zinc/34/17/47/585341747.db2.gz MEXAHIOYMCLLTG-OOJXKGFFSA-N 0 1 216.237 -0.073 20 5 BBBDMN CC[C@@H](NC(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H](C)O ZINC000839782557 585341615 /nfs/dbraw/zinc/34/16/15/585341615.db2.gz MEXAHIOYMCLLTG-WCTZXXKLSA-N 0 1 216.237 -0.073 20 5 BBBDMN COCC(COC)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839783027 585341668 /nfs/dbraw/zinc/34/16/68/585341668.db2.gz SABIMJBVUOBDTN-HTQZYQBOSA-N 0 1 232.236 -0.571 20 5 BBBDMN O=C(N[C@H]1CCC[C@H]1CO)[C@@H]1CC1[N+](=O)[O-] ZINC000839789817 585342219 /nfs/dbraw/zinc/34/22/19/585342219.db2.gz HNLZVVVQQVMCDG-UYXSQOIJSA-N 0 1 228.248 -0.071 20 5 BBBDMN O=C(NC[C@H](O)C1CCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839789854 585342248 /nfs/dbraw/zinc/34/22/48/585342248.db2.gz HZSRGJMQCOKBTC-HLTSFMKQSA-N 0 1 228.248 -0.071 20 5 BBBDMN O=C(NC[C@@H](O)C1CCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000839789855 585342389 /nfs/dbraw/zinc/34/23/89/585342389.db2.gz HZSRGJMQCOKBTC-IWSPIJDZSA-N 0 1 228.248 -0.071 20 5 BBBDMN CCO[C@@H]1COC[C@H]1NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839790551 585340843 /nfs/dbraw/zinc/34/08/43/585340843.db2.gz SDZVKFPXKOYFDO-FNCVBFRFSA-N 0 1 244.247 -0.428 20 5 BBBDMN 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O=[N+]([O-])c1cnn(CCN2CC[C@H]2CO)c1 ZINC000934018471 631617054 /nfs/dbraw/zinc/61/70/54/631617054.db2.gz VSNJDSRZPOAMAH-QMMMGPOBSA-N 0 1 226.236 -0.142 20 5 BBBDMN O=[N+]([O-])c1ccn(CCN2CC[C@@H]2CO)n1 ZINC000934025830 631602517 /nfs/dbraw/zinc/60/25/17/631602517.db2.gz IUMSMVLGISNKSZ-MRVPVSSYSA-N 0 1 226.236 -0.142 20 5 BBBDMN O=[N+]([O-])c1ccn(CCN2CC[C@H]2CO)n1 ZINC000934025831 631604802 /nfs/dbraw/zinc/60/48/02/631604802.db2.gz IUMSMVLGISNKSZ-QMMMGPOBSA-N 0 1 226.236 -0.142 20 5 BBBDMN CO[C@@H]1CCOC[C@H]1NCC[N+](=O)[O-] ZINC000934036811 631635863 /nfs/dbraw/zinc/63/58/63/631635863.db2.gz PKPDGEPKFKUXOE-HTQZYQBOSA-N 0 1 204.226 -0.343 20 5 BBBDMN CC(=O)N(C)C1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000953422617 644464235 /nfs/dbraw/zinc/46/42/35/644464235.db2.gz QOMGEEOEFJBXLR-RKDXNWHRSA-N 0 1 241.247 -0.659 20 5 BBBDMN CC(=O)N1CC(N(C)C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000954239945 644569579 /nfs/dbraw/zinc/56/95/79/644569579.db2.gz JEOOWCDXPGJROM-RKDXNWHRSA-N 0 1 241.247 -0.659 20 5 BBBDMN CC(=O)N[C@H]1C[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000972867834 632720468 /nfs/dbraw/zinc/72/04/68/632720468.db2.gz FRBVBEAJVRUZBJ-FNCVBFRFSA-N 0 1 241.247 -0.565 20 5 BBBDMN CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000973768770 633795111 /nfs/dbraw/zinc/79/51/11/633795111.db2.gz FRBVBEAJVRUZBJ-BZNPZCIMSA-N 0 1 241.247 -0.565 20 5 BBBDMN CCC(=O)NC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000990015633 636911012 /nfs/dbraw/zinc/91/10/12/636911012.db2.gz QGVBNCWCGDTGCG-HTQZYQBOSA-N 0 1 241.247 -0.611 20 5 BBBDMN CCC(=O)N1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000991299886 639570608 /nfs/dbraw/zinc/57/06/08/639570608.db2.gz YOVVWFSPSPAPDT-HTQZYQBOSA-N 0 1 241.247 -0.611 20 5 BBBDMN CC(=O)NCC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001000574333 643793544 /nfs/dbraw/zinc/79/35/44/643793544.db2.gz NXQIUJPCZBSDCC-RKDXNWHRSA-N 0 1 241.247 -0.754 20 5 BBBDMN CC(=O)N1CC(CNC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001001809105 643808461 /nfs/dbraw/zinc/80/84/61/643808461.db2.gz WSAZLHTXBXTCMQ-RKDXNWHRSA-N 0 1 241.247 -0.754 20 5 BBBDMN O=C(NC1CN(CCCF)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001030292337 711830389 /nfs/dbraw/zinc/83/03/89/711830389.db2.gz DGZMZFOJXWDJPZ-RKDXNWHRSA-N 0 1 245.254 -0.188 20 5 BBBDMN O=C(NC1CN(CCF)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001030292363 711830523 /nfs/dbraw/zinc/83/05/23/711830523.db2.gz FDIOCXPOYNCIPR-HTQZYQBOSA-N 0 1 231.227 -0.579 20 5 BBBDMN COCCN1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001030292365 711830476 /nfs/dbraw/zinc/83/04/76/711830476.db2.gz FETHCPWTHPFIDN-RKDXNWHRSA-N 0 1 243.263 -0.902 20 5 BBBDMN CCN1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001030292910 711830413 /nfs/dbraw/zinc/83/04/13/711830413.db2.gz AYANTSWIGCSHPP-HTQZYQBOSA-N 0 1 213.237 -0.528 20 5 BBBDMN O=C(NCC1CN(CCF)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001031662788 642514371 /nfs/dbraw/zinc/51/43/71/642514371.db2.gz LZGMATUUSKUAPR-RKDXNWHRSA-N 0 1 245.254 -0.331 20 5 BBBDMN CN(C(=O)[C@@H]1CC1[N+](=O)[O-])C1CN(CCF)C1 ZINC001042706230 710798399 /nfs/dbraw/zinc/79/83/99/710798399.db2.gz ZKEFWMVMDBFQLB-RKDXNWHRSA-N 0 1 245.254 -0.236 20 5 BBBDMN CCN1CC(N(C)C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001042710473 710797524 /nfs/dbraw/zinc/79/75/24/710797524.db2.gz DXAFEFKYXJAJFH-RKDXNWHRSA-N 0 1 227.264 -0.186 20 5 BBBDMN