smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(c3ccc([N+](=O)[O-])nc3)CC1)c(=O)n2C ZINC000026595516 1073509455 /nfs/dbraw/zinc/50/94/55/1073509455.db2.gz STQLMBVYAOIXHL-UHFFFAOYSA-N 1 1 428.453 -0.051 20 5 IBBDMO NC(=O)C[NH+]1CCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000106908903 1074415236 /nfs/dbraw/zinc/41/52/36/1074415236.db2.gz ITWNGNFFEYKWAT-UHFFFAOYSA-N 1 1 427.483 -0.023 20 5 IBBDMO CN1CCN(S(=O)(=O)c2ccc(NC3CC[NH+](CC(N)=O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000106908956 1074415082 /nfs/dbraw/zinc/41/50/82/1074415082.db2.gz BNKBISUSIRKVBD-UHFFFAOYSA-N 1 1 440.526 -0.108 20 5 IBBDMO NC(=O)C[NH+]1CCC(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000106909315 1074415252 /nfs/dbraw/zinc/41/52/52/1074415252.db2.gz NCPCJJYZCAYWCL-UHFFFAOYSA-N 1 1 427.483 -0.023 20 5 IBBDMO C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000428505180 1072860476 /nfs/dbraw/zinc/86/04/76/1072860476.db2.gz VUWOKARFWGXNFC-DZKIICNBSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000428505181 1072860545 /nfs/dbraw/zinc/86/05/45/1072860545.db2.gz VUWOKARFWGXNFC-LZWOXQAQSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000428529229 1072866591 /nfs/dbraw/zinc/86/65/91/1072866591.db2.gz SZGVORRKJDMLJK-DZKIICNBSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000428529229 1072866582 /nfs/dbraw/zinc/86/65/82/1072866582.db2.gz SZGVORRKJDMLJK-DZKIICNBSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000428529230 1072866690 /nfs/dbraw/zinc/86/66/90/1072866690.db2.gz SZGVORRKJDMLJK-FMKPAKJESA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000428529230 1072866684 /nfs/dbraw/zinc/86/66/84/1072866684.db2.gz SZGVORRKJDMLJK-FMKPAKJESA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000428529231 1072866454 /nfs/dbraw/zinc/86/64/54/1072866454.db2.gz SZGVORRKJDMLJK-LZWOXQAQSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000428529231 1072866433 /nfs/dbraw/zinc/86/64/33/1072866433.db2.gz SZGVORRKJDMLJK-LZWOXQAQSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000428529232 1072866712 /nfs/dbraw/zinc/86/67/12/1072866712.db2.gz SZGVORRKJDMLJK-YCPHGPKFSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000428529232 1072866707 /nfs/dbraw/zinc/86/67/07/1072866707.db2.gz SZGVORRKJDMLJK-YCPHGPKFSA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@@H](O)C[N@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000430425206 1070875076 /nfs/dbraw/zinc/87/50/76/1070875076.db2.gz LAZOHDSQDZESBD-CHWSQXEVSA-N 1 1 429.499 -0.042 20 5 IBBDMO C[C@H](O)C[N@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000430425212 1070875480 /nfs/dbraw/zinc/87/54/80/1070875480.db2.gz LAZOHDSQDZESBD-OLZOCXBDSA-N 1 1 429.499 -0.042 20 5 IBBDMO C[C@@H](O)C[N@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000430425214 1070875298 /nfs/dbraw/zinc/87/52/98/1070875298.db2.gz LAZOHDSQDZESBD-QWHCGFSZSA-N 1 1 429.499 -0.042 20 5 IBBDMO C[C@H](O)C[N@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000430425216 1070875004 /nfs/dbraw/zinc/87/50/04/1070875004.db2.gz LAZOHDSQDZESBD-STQMWFEESA-N 1 1 429.499 -0.042 20 5 IBBDMO C[C@](O)(CNC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[NH+]1CCOCC1 ZINC000434325086 1071775878 /nfs/dbraw/zinc/77/58/78/1071775878.db2.gz HMCOYZZZPAKELM-KRWDZBQOSA-N 1 1 430.483 -0.537 20 5 IBBDMO C[C@@](O)(CNC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[NH+]1CCOCC1 ZINC000434325087 1071775946 /nfs/dbraw/zinc/77/59/46/1071775946.db2.gz HMCOYZZZPAKELM-QGZVFWFLSA-N 1 1 430.483 -0.537 20 5 IBBDMO O=C(NCC[N@H+]1CCCOCC1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000438674944 1072020252 /nfs/dbraw/zinc/02/02/52/1072020252.db2.gz PUMDLCOGUBBNTR-HOCLYGCPSA-N 1 1 442.494 -0.443 20 5 IBBDMO O=C(NCC[N@H+]1CCCOCC1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000438674947 1072020208 /nfs/dbraw/zinc/02/02/08/1072020208.db2.gz PUMDLCOGUBBNTR-ZBFHGGJFSA-N 1 1 442.494 -0.443 20 5 IBBDMO C[C@](O)(CNC(=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)C[NH+]1CCOCC1 ZINC000442032911 1072393413 /nfs/dbraw/zinc/39/34/13/1072393413.db2.gz OXZZLXMFLDJDQT-IBGZPJMESA-N 1 1 438.437 -0.106 20 5 IBBDMO C[C@@](O)(CNC(=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)C[NH+]1CCOCC1 ZINC000442032915 1072393527 /nfs/dbraw/zinc/39/35/27/1072393527.db2.gz OXZZLXMFLDJDQT-LJQANCHMSA-N 1 1 438.437 -0.106 20 5 IBBDMO C[C@H](CO)[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C[C@H](C)O ZINC000443310816 1072486959 /nfs/dbraw/zinc/48/69/59/1072486959.db2.gz QHUJSLODFOBYRZ-CABCVRRESA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H](C)CO ZINC000443310818 1072487376 /nfs/dbraw/zinc/48/73/76/1072487376.db2.gz QHUJSLODFOBYRZ-GJZGRUSLSA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@H](C)CO ZINC000443310819 1072486156 /nfs/dbraw/zinc/48/61/56/1072486156.db2.gz QHUJSLODFOBYRZ-HUUCEWRRSA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H](C)CO ZINC000443310821 1072486827 /nfs/dbraw/zinc/48/68/27/1072486827.db2.gz QHUJSLODFOBYRZ-LSDHHAIUSA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@H](CO)[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C[C@H](C)O ZINC000443346186 1072502249 /nfs/dbraw/zinc/50/22/49/1072502249.db2.gz MGNZEUIROWMYFV-CABCVRRESA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H](C)CO ZINC000443346189 1072503151 /nfs/dbraw/zinc/50/31/51/1072503151.db2.gz MGNZEUIROWMYFV-GJZGRUSLSA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@H](C)CO ZINC000443346190 1072503551 /nfs/dbraw/zinc/50/35/51/1072503551.db2.gz MGNZEUIROWMYFV-HUUCEWRRSA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H](C)CO ZINC000443346191 1072502671 /nfs/dbraw/zinc/50/26/71/1072502671.db2.gz MGNZEUIROWMYFV-LSDHHAIUSA-N 1 1 444.510 -0.509 20 5 IBBDMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000444390617 1072619646 /nfs/dbraw/zinc/61/96/46/1072619646.db2.gz VUWOKARFWGXNFC-FMKPAKJESA-N 1 1 442.494 -0.756 20 5 IBBDMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000444390618 1072619743 /nfs/dbraw/zinc/61/97/43/1072619743.db2.gz VUWOKARFWGXNFC-YCPHGPKFSA-N 1 1 442.494 -0.756 20 5 IBBDMO COCCC[N@@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000446061860 1072717678 /nfs/dbraw/zinc/71/76/78/1072717678.db2.gz MBXIKTKUHYHQAU-UHFFFAOYSA-N 1 1 444.510 -0.242 20 5 IBBDMO COCCC[N@@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000446078505 1072718079 /nfs/dbraw/zinc/71/80/79/1072718079.db2.gz HNPPNHJCLDGGOJ-UHFFFAOYSA-N 1 1 444.510 -0.242 20 5 IBBDMO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@]1(CO)CCOC1 ZINC000461357244 1073156102 /nfs/dbraw/zinc/15/61/02/1073156102.db2.gz BJGCYFFPONMNGY-GOSISDBHSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@]1(CO)CCOC1 ZINC000461357244 1073156098 /nfs/dbraw/zinc/15/60/98/1073156098.db2.gz BJGCYFFPONMNGY-GOSISDBHSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@]1(CO)CCOC1 ZINC000461357245 1073156009 /nfs/dbraw/zinc/15/60/09/1073156009.db2.gz BJGCYFFPONMNGY-SFHVURJKSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@]1(CO)CCOC1 ZINC000461357245 1073156007 /nfs/dbraw/zinc/15/60/07/1073156007.db2.gz BJGCYFFPONMNGY-SFHVURJKSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@]1(CO)CCOC1 ZINC000461364016 1073156487 /nfs/dbraw/zinc/15/64/87/1073156487.db2.gz SGPKYDUHDOCXNW-GOSISDBHSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@]1(CO)CCOC1 ZINC000461364016 1073156481 /nfs/dbraw/zinc/15/64/81/1073156481.db2.gz SGPKYDUHDOCXNW-GOSISDBHSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@]1(CO)CCOC1 ZINC000461364017 1073156373 /nfs/dbraw/zinc/15/63/73/1073156373.db2.gz SGPKYDUHDOCXNW-SFHVURJKSA-N 1 1 442.494 -0.489 20 5 IBBDMO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@]1(CO)CCOC1 ZINC000461364017 1073156366 /nfs/dbraw/zinc/15/63/66/1073156366.db2.gz SGPKYDUHDOCXNW-SFHVURJKSA-N 1 1 442.494 -0.489 20 5 IBBDMO COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[N@@H+](C)CCO3)CC2)cc1[N+](=O)[O-] ZINC000462041032 1073181819 /nfs/dbraw/zinc/18/18/19/1073181819.db2.gz PSSWHDUZQRQCSJ-INIZCTEOSA-N 1 1 428.467 -0.233 20 5 IBBDMO COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[N@H+](C)CCO3)CC2)cc1[N+](=O)[O-] ZINC000462041032 1073181817 /nfs/dbraw/zinc/18/18/17/1073181817.db2.gz PSSWHDUZQRQCSJ-INIZCTEOSA-N 1 1 428.467 -0.233 20 5 IBBDMO COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[N@@H+](C)CCO3)CC2)cc1[N+](=O)[O-] ZINC000462041033 1073181862 /nfs/dbraw/zinc/18/18/62/1073181862.db2.gz PSSWHDUZQRQCSJ-MRXNPFEDSA-N 1 1 428.467 -0.233 20 5 IBBDMO COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[N@H+](C)CCO3)CC2)cc1[N+](=O)[O-] ZINC000462041033 1073181859 /nfs/dbraw/zinc/18/18/59/1073181859.db2.gz PSSWHDUZQRQCSJ-MRXNPFEDSA-N 1 1 428.467 -0.233 20 5 IBBDMO C[C@](O)(CNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[NH+]1CCOCC1 ZINC000465753697 1073142053 /nfs/dbraw/zinc/14/20/53/1073142053.db2.gz YLSZPTFMUYOTTO-KRWDZBQOSA-N 1 1 445.498 -0.745 20 5 IBBDMO C[C@@](O)(CNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[NH+]1CCOCC1 ZINC000465753727 1073142233 /nfs/dbraw/zinc/14/22/33/1073142233.db2.gz YLSZPTFMUYOTTO-QGZVFWFLSA-N 1 1 445.498 -0.745 20 5 IBBDMO C[C@](O)(CNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000465773187 1073145366 /nfs/dbraw/zinc/14/53/66/1073145366.db2.gz YQNFQXRCJXGLGB-KRWDZBQOSA-N 1 1 445.498 -0.745 20 5 IBBDMO C[C@@](O)(CNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000465773188 1073145528 /nfs/dbraw/zinc/14/55/28/1073145528.db2.gz YQNFQXRCJXGLGB-QGZVFWFLSA-N 1 1 445.498 -0.745 20 5 IBBDMO C[C@](O)(CNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C[NH+]1CCOCC1 ZINC000465972440 1073171955 /nfs/dbraw/zinc/17/19/55/1073171955.db2.gz KIQFAZLJFLKNQG-KRWDZBQOSA-N 1 1 445.498 -0.745 20 5 IBBDMO C[C@@](O)(CNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C[NH+]1CCOCC1 ZINC000465972441 1073171944 /nfs/dbraw/zinc/17/19/44/1073171944.db2.gz KIQFAZLJFLKNQG-QGZVFWFLSA-N 1 1 445.498 -0.745 20 5 IBBDMO Cc1c(C(=O)N(CC[NH+](C)C)[C@@H]2CCS(=O)(=O)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000467635642 1074544079 /nfs/dbraw/zinc/54/40/79/1074544079.db2.gz GABPLFCIBCEQSK-GFCCVEGCSA-N 1 1 448.523 -0.258 20 5 IBBDMO Cc1c(C(=O)N(CC[NH+](C)C)[C@H]2CCS(=O)(=O)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000467635643 1074544115 /nfs/dbraw/zinc/54/41/15/1074544115.db2.gz GABPLFCIBCEQSK-LBPRGKRZSA-N 1 1 448.523 -0.258 20 5 IBBDMO C[NH+](C)CCN(C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 ZINC000467637554 1074544627 /nfs/dbraw/zinc/54/46/27/1074544627.db2.gz PNBQAXOLLZBXTB-INIZCTEOSA-N 1 1 441.510 -0.029 20 5 IBBDMO C[NH+](C)CCN(C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000467637555 1074544539 /nfs/dbraw/zinc/54/45/39/1074544539.db2.gz PNBQAXOLLZBXTB-MRXNPFEDSA-N 1 1 441.510 -0.029 20 5 IBBDMO Cc1c(C(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000469137570 1074600298 /nfs/dbraw/zinc/60/02/98/1074600298.db2.gz QWCSCJQJBPMDFL-UHFFFAOYSA-N 1 1 427.483 -0.167 20 5 IBBDMO C[C@H](CO)[N@H+]1CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000470057299 1074640528 /nfs/dbraw/zinc/64/05/28/1074640528.db2.gz PKSPTNWXRJUFSP-CYBMUJFWSA-N 1 1 429.499 -0.041 20 5 IBBDMO C[C@@H](CO)[N@H+]1CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000470057300 1074640454 /nfs/dbraw/zinc/64/04/54/1074640454.db2.gz PKSPTNWXRJUFSP-ZDUSSCGKSA-N 1 1 429.499 -0.041 20 5 IBBDMO CN(C)C(=O)CC[NH+]1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000473403358 1071542468 /nfs/dbraw/zinc/54/24/68/1071542468.db2.gz BNBKJKXNPWFVFY-UHFFFAOYSA-N 1 1 441.510 -0.114 20 5 IBBDMO Cc1c(C(=O)N2CC[NH+](CCC(=O)N(C)C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000473423797 1071543529 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ZINC000478022292 1071049319 /nfs/dbraw/zinc/04/93/19/1071049319.db2.gz HTJKLCPOBHEUMG-CQSZACIVSA-N 1 1 441.510 -0.258 20 5 IBBDMO C[C@](O)(CNC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000480480574 1071227484 /nfs/dbraw/zinc/22/74/84/1071227484.db2.gz HIYBAOXFFGDFCP-KRWDZBQOSA-N 1 1 430.483 -0.537 20 5 IBBDMO C[C@@](O)(CNC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000480480575 1073332159 /nfs/dbraw/zinc/33/21/59/1073332159.db2.gz HIYBAOXFFGDFCP-QGZVFWFLSA-N 1 1 430.483 -0.537 20 5 IBBDMO CN(CC(=O)NC[C@](C)(O)C[NH+]1CCOCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000480511347 1073337594 /nfs/dbraw/zinc/33/75/94/1073337594.db2.gz SMKQVEWOZCLEEC-KRWDZBQOSA-N 1 1 430.483 -0.585 20 5 IBBDMO CN(CC(=O)NC[C@@](C)(O)C[NH+]1CCOCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000480511348 1073337398 /nfs/dbraw/zinc/33/73/98/1073337398.db2.gz SMKQVEWOZCLEEC-QGZVFWFLSA-N 1 1 430.483 -0.585 20 5 IBBDMO C[C@@]1(C(N)=O)CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 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426.495 -0.012 20 5 IBBDMO C[C@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000485290811 1073521151 /nfs/dbraw/zinc/52/11/51/1073521151.db2.gz SHXMNILOKKEESD-KBPBESRZSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[C@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000485290812 1073520854 /nfs/dbraw/zinc/52/08/54/1073520854.db2.gz SHXMNILOKKEESD-KGLIPLIRSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000485290814 1073521034 /nfs/dbraw/zinc/52/10/34/1073521034.db2.gz SHXMNILOKKEESD-UONOGXRCSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000485290815 1073521109 /nfs/dbraw/zinc/52/11/09/1073521109.db2.gz SHXMNILOKKEESD-ZIAGYGMSSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[N@@H+](CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CC1 ZINC000485450502 1073526603 /nfs/dbraw/zinc/52/66/03/1073526603.db2.gz 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C[C@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](C)C1 ZINC000497581853 1072773147 /nfs/dbraw/zinc/77/31/47/1072773147.db2.gz GCLAEBOFUJGCEP-KGLIPLIRSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1 ZINC000497581854 1072773106 /nfs/dbraw/zinc/77/31/06/1072773106.db2.gz GCLAEBOFUJGCEP-UONOGXRCSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](C)C1 ZINC000497581855 1072773221 /nfs/dbraw/zinc/77/32/21/1072773221.db2.gz GCLAEBOFUJGCEP-ZIAGYGMSSA-N 1 1 429.499 -0.030 20 5 IBBDMO C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000502813234 1071705696 /nfs/dbraw/zinc/70/56/96/1071705696.db2.gz UHEQXZJWLUSJNM-INIZCTEOSA-N 1 1 443.464 -0.148 20 5 IBBDMO C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000502813235 1071705804 /nfs/dbraw/zinc/70/58/04/1071705804.db2.gz UHEQXZJWLUSJNM-MRXNPFEDSA-N 1 1 443.464 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CC[N@@H+](CCOCCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000503404269 1071722253 /nfs/dbraw/zinc/72/22/53/1071722253.db2.gz GAJLQXFLXHSZEM-UHFFFAOYSA-N 1 1 444.510 -0.242 20 5 IBBDMO CC[N@@H+](CCOCCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000503437407 1071722887 /nfs/dbraw/zinc/72/28/87/1071722887.db2.gz MCRHYLFYVSCDHJ-UHFFFAOYSA-N 1 1 444.510 -0.242 20 5 IBBDMO CNC(=O)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000506094805 1071974091 /nfs/dbraw/zinc/97/40/91/1071974091.db2.gz QWHWQAZCOVLJHU-UHFFFAOYSA-N 1 1 441.510 -0.126 20 5 IBBDMO C[NH+]1CCN(C(=O)[C@@H]2CCCN2C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000508380919 1072395278 /nfs/dbraw/zinc/39/52/78/1072395278.db2.gz GRPNLAQAGGWPPE-HNNXBMFYSA-N 1 1 429.433 -0.044 20 5 IBBDMO C[NH+]1CCN(C(=O)[C@H]2CCCN2C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000508380920 1072395079 /nfs/dbraw/zinc/39/50/79/1072395079.db2.gz GRPNLAQAGGWPPE-OAHLLOKOSA-N 1 1 429.433 -0.044 20 5 IBBDMO 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C[NH+]1CCN(C(=O)CCNC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000511022646 1071056278 /nfs/dbraw/zinc/05/62/78/1071056278.db2.gz RWUVTTAUQYAWIS-UHFFFAOYSA-N 1 1 427.483 -0.457 20 5 IBBDMO C[NH+]1CCN(C(=O)CCNC(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000511023028 1071057524 /nfs/dbraw/zinc/05/75/24/1071057524.db2.gz XJPSCVOEUNHCED-UHFFFAOYSA-N 1 1 427.483 -0.457 20 5 IBBDMO C[NH+]1CCN(C(=O)CCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000511077688 1071071394 /nfs/dbraw/zinc/07/13/94/1071071394.db2.gz TYDCHLZQNVQQTH-UHFFFAOYSA-N 1 1 442.498 -0.676 20 5 IBBDMO CNC(=O)C[NH+]1CCC(NC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514110246 1071785277 /nfs/dbraw/zinc/78/52/77/1071785277.db2.gz BOMXDIPOBLKVTJ-UHFFFAOYSA-N 1 1 442.498 -0.617 20 5 IBBDMO CNC(=O)C[NH+]1CCC(NC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514110653 1071785575 /nfs/dbraw/zinc/78/55/75/1071785575.db2.gz HGYDLCRHDVWVEK-UHFFFAOYSA-N 1 1 442.498 -0.617 20 5 IBBDMO O=C(C[N@@H+]1CC[C@H](CO)[C@@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514426864 1071818937 /nfs/dbraw/zinc/81/89/37/1071818937.db2.gz SIYFHMKKSGWTOS-PBHICJAKSA-N 1 1 442.494 -0.897 20 5 IBBDMO O=C(C[N@H+]1CC[C@H](CO)[C@@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514426864 1071818928 /nfs/dbraw/zinc/81/89/28/1071818928.db2.gz SIYFHMKKSGWTOS-PBHICJAKSA-N 1 1 442.494 -0.897 20 5 IBBDMO O=C(C[N@@H+]1CC[C@H](CO)[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514426865 1071818734 /nfs/dbraw/zinc/81/87/34/1071818734.db2.gz SIYFHMKKSGWTOS-RHSMWYFYSA-N 1 1 442.494 -0.897 20 5 IBBDMO O=C(C[N@H+]1CC[C@H](CO)[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514426865 1071818726 /nfs/dbraw/zinc/81/87/26/1071818726.db2.gz SIYFHMKKSGWTOS-RHSMWYFYSA-N 1 1 442.494 -0.897 20 5 IBBDMO O=C(C[N@@H+]1CC[C@@H](CO)[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514426866 1071818910 /nfs/dbraw/zinc/81/89/10/1071818910.db2.gz 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