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+]1CCN(C(=O)C2CCN(C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)CC1 ZINC000095605225 563193874 /nfs/dbraw/zinc/19/38/74/563193874.db2.gz FSAIGHFDHLTPGM-UHFFFAOYSA-N 1 1 438.506 0.625 20 5 ICBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164745662 720646069 /nfs/dbraw/zinc/64/60/69/720646069.db2.gz UUKUXTBMJWGMND-GHMZBOCLSA-N 1 1 435.828 0.957 20 5 ICBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164745663 720644260 /nfs/dbraw/zinc/64/42/60/720644260.db2.gz UUKUXTBMJWGMND-MNOVXSKESA-N 1 1 435.828 0.957 20 5 ICBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164745664 720644581 /nfs/dbraw/zinc/64/45/81/720644581.db2.gz UUKUXTBMJWGMND-QWRGUYRKSA-N 1 1 435.828 0.957 20 5 ICBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164745665 720645949 /nfs/dbraw/zinc/64/59/49/720645949.db2.gz UUKUXTBMJWGMND-WDEREUQCSA-N 1 1 435.828 0.957 20 5 ICBDMO Cn1cc(CN2CC[C@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@H]3C2)cn1 ZINC001164773503 721090491 /nfs/dbraw/zinc/09/04/91/721090491.db2.gz XKSNDCSYKORWNO-DLBZAZTESA-N 1 1 427.513 0.486 20 5 ICBDMO Cn1cc(CN2CC[C@@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@H]3C2)cn1 ZINC001164773512 721090072 /nfs/dbraw/zinc/09/00/72/721090072.db2.gz XKSNDCSYKORWNO-IAGOWNOFSA-N 1 1 427.513 0.486 20 5 ICBDMO Cn1cc(CN2CC[C@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164773517 721090350 /nfs/dbraw/zinc/09/03/50/721090350.db2.gz XKSNDCSYKORWNO-IRXDYDNUSA-N 1 1 427.513 0.486 20 5 ICBDMO Cn1cc(CN2CC[C@@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164773521 721090793 /nfs/dbraw/zinc/09/07/93/721090793.db2.gz XKSNDCSYKORWNO-SJORKVTESA-N 1 1 427.513 0.486 20 5 ICBDMO COCC[N@H+]1CCO[C@H]2CN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])CC[C@@H]2C1 ZINC001164851777 720841641 /nfs/dbraw/zinc/84/16/41/720841641.db2.gz HWDDAMSBSXIGEK-NEPJUHHUSA-N 1 1 429.861 0.998 20 5 ICBDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])CC[C@H]2C1 ZINC001164851780 720841615 /nfs/dbraw/zinc/84/16/15/720841615.db2.gz HWDDAMSBSXIGEK-NWDGAFQWSA-N 1 1 429.861 0.998 20 5 ICBDMO COCC[N@H+]1CCO[C@H]2CN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])CC[C@H]2C1 ZINC001164851782 720841598 /nfs/dbraw/zinc/84/15/98/720841598.db2.gz HWDDAMSBSXIGEK-RYUDHWBXSA-N 1 1 429.861 0.998 20 5 ICBDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])CC[C@@H]2C1 ZINC001164851783 720841788 /nfs/dbraw/zinc/84/17/88/720841788.db2.gz HWDDAMSBSXIGEK-VXGBXAGGSA-N 1 1 429.861 0.998 20 5 ICBDMO COc1nc(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)nc(OC)c1[N+](=O)[O-] ZINC001164868567 721272549 /nfs/dbraw/zinc/27/25/49/721272549.db2.gz CMDTVJBIHAOFLN-UHFFFAOYSA-N 1 1 438.485 0.409 20 5 ICBDMO COC(=O)c1cnc(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)c([N+](=O)[O-])c1 ZINC001164869354 721267858 /nfs/dbraw/zinc/26/78/58/721267858.db2.gz LIVOQGQSJBLYKO-UHFFFAOYSA-N 1 1 435.481 0.783 20 5 ICBDMO COC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)COCC[N@@H+](CC(=O)N(C)C)C2 ZINC001164870514 721263375 /nfs/dbraw/zinc/26/33/75/721263375.db2.gz ZPESJPCPNUWBOX-UHFFFAOYSA-N 1 1 435.481 0.783 20 5 ICBDMO O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164871440 721059491 /nfs/dbraw/zinc/05/94/91/721059491.db2.gz YWIPGBMEFDCKPW-MSOLQXFVSA-N 1 1 440.508 0.669 20 5 ICBDMO O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164871442 721060547 /nfs/dbraw/zinc/06/05/47/721060547.db2.gz YWIPGBMEFDCKPW-QZTJIDSGSA-N 1 1 440.508 0.669 20 5 ICBDMO O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164871444 721059924 /nfs/dbraw/zinc/05/99/24/721059924.db2.gz YWIPGBMEFDCKPW-ROUUACIJSA-N 1 1 440.508 0.669 20 5 ICBDMO O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164871446 721059991 /nfs/dbraw/zinc/05/99/91/721059991.db2.gz YWIPGBMEFDCKPW-ZWKOTPCHSA-N 1 1 440.508 0.669 20 5 ICBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3cc([N+](=O)[O-])cc(Cl)[n+]3[O-])CC2)C1 ZINC001164872418 721278994 /nfs/dbraw/zinc/27/89/94/721278994.db2.gz CLBVNRLJFWHMCZ-UHFFFAOYSA-N 1 1 427.889 0.889 20 5 ICBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3c(Cl)[n+]([O-])ccc3[N+](=O)[O-])CC2)C1 ZINC001164873589 721275266 /nfs/dbraw/zinc/27/52/66/721275266.db2.gz OVLIQUNISRLRTA-UHFFFAOYSA-N 1 1 427.889 0.889 20 5 ICBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)n1 ZINC001164873795 721293346 /nfs/dbraw/zinc/29/33/46/721293346.db2.gz AOJCANNOZPQLRM-UHFFFAOYSA-N 1 1 449.512 0.659 20 5 ICBDMO COC(=O)c1ccnc(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)c1[N+](=O)[O-] ZINC001164875512 721275714 /nfs/dbraw/zinc/27/57/14/721275714.db2.gz WQJMNPZFWWVEGC-UHFFFAOYSA-N 1 1 435.481 0.783 20 5 ICBDMO CN(C)C(=O)CN1CCOCC2(CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC2)C1 ZINC001164877356 721294153 /nfs/dbraw/zinc/29/41/53/721294153.db2.gz MPLNEEYMZPFHLC-UHFFFAOYSA-N 1 1 433.513 0.079 20 5 ICBDMO COC(=O)c1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)n1 ZINC001164877881 721292652 /nfs/dbraw/zinc/29/26/52/721292652.db2.gz PNDQUFCHAMTENJ-UHFFFAOYSA-N 1 1 435.481 0.783 20 5 ICBDMO CN1CCN(C[C@H]2CCC[C@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892729 721453556 /nfs/dbraw/zinc/45/35/56/721453556.db2.gz XOLNLFPSPUPAOK-DYESRHJHSA-N 1 1 431.541 0.837 20 5 ICBDMO CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892730 721453578 /nfs/dbraw/zinc/45/35/78/721453578.db2.gz XOLNLFPSPUPAOK-LAUBAEHRSA-N 1 1 431.541 0.837 20 5 ICBDMO CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892731 721453065 /nfs/dbraw/zinc/45/30/65/721453065.db2.gz XOLNLFPSPUPAOK-UTKZUKDTSA-N 1 1 431.541 0.837 20 5 ICBDMO CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892732 721453287 /nfs/dbraw/zinc/45/32/87/721453287.db2.gz XOLNLFPSPUPAOK-UWJYYQICSA-N 1 1 431.541 0.837 20 5 ICBDMO COC(=O)c1cnc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c([N+](=O)[O-])c1 ZINC001164996096 722231993 /nfs/dbraw/zinc/23/19/93/722231993.db2.gz DXUSLWPSMPZDEU-UHFFFAOYSA-N 1 1 427.465 0.923 20 5 ICBDMO COC(=O)c1cc([N+](=O)[O-])cnc1N1CCc2ncnc(N3CC[NH+](C)CC3)c2CC1 ZINC001164996100 722230370 /nfs/dbraw/zinc/23/03/70/722230370.db2.gz FGESOYJPAJLILV-UHFFFAOYSA-N 1 1 427.465 0.923 20 5 ICBDMO COC(=O)c1ccnc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c1[N+](=O)[O-] ZINC001164996392 722234352 /nfs/dbraw/zinc/23/43/52/722234352.db2.gz FQFKXBDWQVIMEH-UHFFFAOYSA-N 1 1 427.465 0.923 20 5 ICBDMO COc1nc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)nc(OC)c1[N+](=O)[O-] ZINC001164997784 722233015 /nfs/dbraw/zinc/23/30/15/722233015.db2.gz WVJSQJCGWLPFLZ-UHFFFAOYSA-N 1 1 430.469 0.549 20 5 ICBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)n1 ZINC001165002276 722239687 /nfs/dbraw/zinc/23/96/87/722239687.db2.gz SMANATAPIPXLTM-UHFFFAOYSA-N 1 1 441.496 0.799 20 5 ICBDMO COC(=O)c1ccc([N+](=O)[O-])c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)n1 ZINC001165003663 722240264 /nfs/dbraw/zinc/24/02/64/722240264.db2.gz LIUWKGAMGJSQKM-UHFFFAOYSA-N 1 1 427.465 0.923 20 5 ICBDMO CN(C)C(=O)CN1CCC2(CCCN2c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001165007364 721733126 /nfs/dbraw/zinc/73/31/26/721733126.db2.gz BWUXULYUZFBUIQ-UHFFFAOYSA-N 1 1 432.529 0.317 20 5 ICBDMO COC(=O)CC[N@H+]1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC001466479397 1068969416 /nfs/dbraw/zinc/96/94/16/1068969416.db2.gz FDCAVSFWTGNZHW-AWEZNQCLSA-N 1 1 442.494 0.359 20 5 ICBDMO COC(=O)CC[N@@H+]1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC001466479397 1068969406 /nfs/dbraw/zinc/96/94/06/1068969406.db2.gz FDCAVSFWTGNZHW-AWEZNQCLSA-N 1 1 442.494 0.359 20 5 ICBDMO COC(=O)CC[N@H+]1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC001466479399 1068970130 /nfs/dbraw/zinc/97/01/30/1068970130.db2.gz FDCAVSFWTGNZHW-CQSZACIVSA-N 1 1 442.494 0.359 20 5 ICBDMO COC(=O)CC[N@@H+]1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC001466479399 1068970128 /nfs/dbraw/zinc/97/01/28/1068970128.db2.gz FDCAVSFWTGNZHW-CQSZACIVSA-N 1 1 442.494 0.359 20 5 ICBDMO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCN(Cc4nnc[nH]4)CC3)c2)CC1 ZINC001467372985 1069002426 /nfs/dbraw/zinc/00/24/26/1069002426.db2.gz XCSHREHYRVJHRY-UHFFFAOYSA-N 1 1 429.485 0.814 20 5 ICBDMO COc1cc(CCNC(=O)NC[C@@]2(CO)COC[C@@H]3CCC[N@H+]32)c([N+](=O)[O-])cc1OC ZINC001468059074 1069070556 /nfs/dbraw/zinc/07/05/56/1069070556.db2.gz ABOULNHHSHHFIC-MGPUTAFESA-N 1 1 438.481 0.679 20 5 ICBDMO CC(=O)N1CCN(c2ccc(C(=O)NC[C@H]3CCC[N@H+]3CCCO)cc2[N+](=O)[O-])CC1 ZINC001468317577 1069101169 /nfs/dbraw/zinc/10/11/69/1069101169.db2.gz UXOOIRCUVYHDIN-GOSISDBHSA-N 1 1 433.509 0.840 20 5 ICBDMO CC(=O)N1CCN(c2ccc(C(=O)NC[C@@H]3CCC[N@H+]3CCCO)cc2[N+](=O)[O-])CC1 ZINC001468317578 1069101208 /nfs/dbraw/zinc/10/12/08/1069101208.db2.gz UXOOIRCUVYHDIN-SFHVURJKSA-N 1 1 433.509 0.840 20 5 ICBDMO O=C(NC[C@H]1CCC[N@@H+]1CCCO)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001468318198 1069101282 /nfs/dbraw/zinc/10/12/82/1069101282.db2.gz ZQMUQAXYCZMUMN-AEFFLSMTSA-N 1 1 440.522 0.711 20 5 ICBDMO O=C(NC[C@@H]1CCC[N@@H+]1CCCO)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001468318200 1069101142 /nfs/dbraw/zinc/10/11/42/1069101142.db2.gz ZQMUQAXYCZMUMN-FUHWJXTLSA-N 1 1 440.522 0.711 20 5 ICBDMO O=C(NC[C@H]1CCC[N@@H+]1CCCO)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001468318202 1069101305 /nfs/dbraw/zinc/10/13/05/1069101305.db2.gz ZQMUQAXYCZMUMN-SJLPKXTDSA-N 1 1 440.522 0.711 20 5 ICBDMO O=C(NC[C@@H]1CCC[N@@H+]1CCCO)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001468318204 1069100861 /nfs/dbraw/zinc/10/08/61/1069100861.db2.gz ZQMUQAXYCZMUMN-WMZOPIPTSA-N 1 1 440.522 0.711 20 5 ICBDMO O=C([C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC(C[NH+]2CCOCC2)C1 ZINC001468405158 1069115600 /nfs/dbraw/zinc/11/56/00/1069115600.db2.gz KUJPQQHOQPZZFN-GOSISDBHSA-N 1 1 438.506 0.539 20 5 ICBDMO O=C([C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC(C[NH+]2CCOCC2)C1 ZINC001468405160 1069115558 /nfs/dbraw/zinc/11/55/58/1069115558.db2.gz KUJPQQHOQPZZFN-SFHVURJKSA-N 1 1 438.506 0.539 20 5 ICBDMO C[C@H]1CN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC[N@H+](C2CC2)C1 ZINC001468521855 1069129008 /nfs/dbraw/zinc/12/90/08/1069129008.db2.gz GOKUWNJTJAJZEE-CYBMUJFWSA-N 1 1 425.511 0.987 20 5 ICBDMO C[C@@H]1CN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC[N@H+](C2CC2)C1 ZINC001468521856 1069128719 /nfs/dbraw/zinc/12/87/19/1069128719.db2.gz GOKUWNJTJAJZEE-ZDUSSCGKSA-N 1 1 425.511 0.987 20 5 ICBDMO COCC[N@@H+](C)CCN1C[C@@H](NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)CC1=O ZINC001468671676 1069153960 /nfs/dbraw/zinc/15/39/60/1069153960.db2.gz ZXPQAHLLGZTWKZ-HNNXBMFYSA-N 1 1 430.465 0.894 20 5 ICBDMO 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COCC[N@H+]1CC[C@H](NC(=O)N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC001468992599 1069191724 /nfs/dbraw/zinc/19/17/24/1069191724.db2.gz PBSVNLYXYSLREA-AWEZNQCLSA-N 1 1 429.499 0.235 20 5 ICBDMO COCC[N@H+]1CC[C@@H](NC(=O)N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC001468992601 1069191904 /nfs/dbraw/zinc/19/19/04/1069191904.db2.gz PBSVNLYXYSLREA-CQSZACIVSA-N 1 1 429.499 0.235 20 5 ICBDMO CN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC001468995145 1069191953 /nfs/dbraw/zinc/19/19/53/1069191953.db2.gz NYFMVAPTHVGWDI-HNNXBMFYSA-N 1 1 425.511 0.999 20 5 ICBDMO CN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC001468995146 1069191890 /nfs/dbraw/zinc/19/18/90/1069191890.db2.gz NYFMVAPTHVGWDI-OAHLLOKOSA-N 1 1 425.511 0.999 20 5 ICBDMO C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001469316243 1069215128 /nfs/dbraw/zinc/21/51/28/1069215128.db2.gz YQFRSSDJVFTYFQ-CXAGYDPISA-N 1 1 425.511 0.997 20 5 ICBDMO 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O=C(N[C@@H]1CCC[N@@H+](CCN2CCOCC2)C1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC001611632792 1072796329 /nfs/dbraw/zinc/79/63/29/1072796329.db2.gz KYEPSEDPUCNERY-GOSISDBHSA-N 1 1 447.536 0.958 20 5 ICBDMO O=C(N[C@H]1CCC[N@@H+](CCN2CCOCC2)C1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC001611632793 1072796220 /nfs/dbraw/zinc/79/62/20/1072796220.db2.gz KYEPSEDPUCNERY-SFHVURJKSA-N 1 1 447.536 0.958 20 5 ICBDMO CN1CCN(S(=O)(=O)c2ccc(N[C@H]3CCC[N@@H+](CCCO)C3)c([N+](=O)[O-])c2)CC1 ZINC001612400823 1072883357 /nfs/dbraw/zinc/88/33/57/1072883357.db2.gz RZJZDSNSYXLYNJ-INIZCTEOSA-N 1 1 441.554 0.790 20 5 ICBDMO CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3CCC[N@@H+](CCCO)C3)c([N+](=O)[O-])c2)CC1 ZINC001612400824 1072883313 /nfs/dbraw/zinc/88/33/13/1072883313.db2.gz RZJZDSNSYXLYNJ-MRXNPFEDSA-N 1 1 441.554 0.790 20 5 ICBDMO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC1CC([NH+]2CCOCC2)C1 ZINC001612522599 1072901807 /nfs/dbraw/zinc/90/18/07/1072901807.db2.gz FGAOIFBTHPWSDJ-UHFFFAOYSA-N 1 1 426.495 0.891 20 5 ICBDMO 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ICBDMO C[C@H]1CN(C)C(=O)CN1c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001612877000 1072926655 /nfs/dbraw/zinc/92/66/55/1072926655.db2.gz ATFSWDRRNXAOCA-XOBRGWDASA-N 1 1 429.481 0.587 20 5 ICBDMO CN1CCN(S(=O)(=O)c2ccc(N3CC[N@H+]4C[C@@H](F)C[C@H]4C3)c([N+](=O)[O-])c2)CC1 ZINC001613023249 1072952067 /nfs/dbraw/zinc/95/20/67/1072952067.db2.gz UGXGIUYYPVSOGU-GJZGRUSLSA-N 1 1 427.502 0.763 20 5 ICBDMO CN1CCN(S(=O)(=O)c2ccc(N3CC[N@@H+]4C[C@@H](F)C[C@H]4C3)c([N+](=O)[O-])c2)CC1 ZINC001613023249 1072952063 /nfs/dbraw/zinc/95/20/63/1072952063.db2.gz UGXGIUYYPVSOGU-GJZGRUSLSA-N 1 1 427.502 0.763 20 5 ICBDMO CS(=O)(=O)N1CCC(NC(=O)C[NH+]2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001615661378 1073101205 /nfs/dbraw/zinc/10/12/05/1073101205.db2.gz QUFHRFMTFJTRNI-UHFFFAOYSA-N 1 1 440.522 0.978 20 5 ICBDMO CC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCNS(C)(=O)=O)C[C@@H]1C ZINC001615857980 1073133699 /nfs/dbraw/zinc/13/36/99/1073133699.db2.gz WCCLZPOCIZRPKL-AWEZNQCLSA-N 1 1 437.526 0.933 20 5 ICBDMO CC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCNS(C)(=O)=O)C[C@H]1C ZINC001615857983 1073133802 /nfs/dbraw/zinc/13/38/02/1073133802.db2.gz WCCLZPOCIZRPKL-CQSZACIVSA-N 1 1 437.526 0.933 20 5 ICBDMO C[NH+]1CCN(C(=O)CCNC(=O)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2=O)CC1 ZINC001616218219 1073186163 /nfs/dbraw/zinc/18/61/63/1073186163.db2.gz JTCFAIUZSARJLC-UHFFFAOYSA-N 1 1 425.392 0.314 20 5 ICBDMO CCOC(=O)c1cc(C(=O)N2CCN(C(=O)N3CC[NH+](C)CC3)CC2)cc([N+](=O)[O-])c1 ZINC001616255966 1073193053 /nfs/dbraw/zinc/19/30/53/1073193053.db2.gz CXZHUYHVTJTOAA-UHFFFAOYSA-N 1 1 433.465 0.897 20 5 ICBDMO C[NH+]1CCN(C(=O)N2CCN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001616257452 1073193024 /nfs/dbraw/zinc/19/30/24/1073193024.db2.gz PDWMSEPLNTWNIS-UHFFFAOYSA-N 1 1 432.481 0.226 20 5 ICBDMO C[NH+]1CCN(C(=O)N2CCN(C(=O)c3ccc4c(c3[N+](=O)[O-])OCCCO4)CC2)CC1 ZINC001616264996 1073198418 /nfs/dbraw/zinc/19/84/18/1073198418.db2.gz CJNMGUWBSNTLBV-UHFFFAOYSA-N 1 1 433.465 0.881 20 5 ICBDMO C[NH+]1CCN(C(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3N3CCOCC3)CC2)CC1 ZINC001616265003 1073198509 /nfs/dbraw/zinc/19/85/09/1073198509.db2.gz CVKAMURYCYJCNY-UHFFFAOYSA-N 1 1 446.508 0.557 20 5 ICBDMO C[NH+]1CCN(C(=O)N2CCN(C(=O)CCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)CC1 ZINC001616265942 1073199000 /nfs/dbraw/zinc/19/90/00/1073199000.db2.gz UHGZPQQHRBOBOH-UHFFFAOYSA-N 1 1 434.453 0.947 20 5 ICBDMO C[NH+]1CCN(CCC(C)(C)NC(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001616658620 1073220159 /nfs/dbraw/zinc/22/01/59/1073220159.db2.gz QNTZWHYFFQGCCV-UHFFFAOYSA-N 1 1 427.527 0.405 20 5 ICBDMO C[NH+]1CCC(N2CC[C@H](NC(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])C2)CC1 ZINC001616889876 1073232750 /nfs/dbraw/zinc/23/27/50/1073232750.db2.gz CPENHOQZWBACAI-AWEZNQCLSA-N 1 1 425.511 0.158 20 5 ICBDMO CN1CCC([N@H+]2CC[C@H](NC(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])C2)CC1 ZINC001616889876 1073232742 /nfs/dbraw/zinc/23/27/42/1073232742.db2.gz CPENHOQZWBACAI-AWEZNQCLSA-N 1 1 425.511 0.158 20 5 ICBDMO C[NH+]1CCC(N2CC[C@@H](NC(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])C2)CC1 ZINC001616889877 1073232900 /nfs/dbraw/zinc/23/29/00/1073232900.db2.gz CPENHOQZWBACAI-CQSZACIVSA-N 1 1 425.511 0.158 20 5 ICBDMO CN1CCC([N@H+]2CC[C@@H](NC(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])C2)CC1 ZINC001616889877 1073232894 /nfs/dbraw/zinc/23/28/94/1073232894.db2.gz CPENHOQZWBACAI-CQSZACIVSA-N 1 1 425.511 0.158 20 5 ICBDMO O=C(N[C@@H]1CCO[C@H]1C1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)C(F)(F)F ZINC001617904179 1073348209 /nfs/dbraw/zinc/34/82/09/1073348209.db2.gz ZYMOGPHWVQNYPJ-KFWWJZLASA-N 1 1 435.403 0.700 20 5 ICBDMO O=C(N[C@@H]1CCO[C@H]1C1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)C(F)(F)F ZINC001617904180 1073348084 /nfs/dbraw/zinc/34/80/84/1073348084.db2.gz ZYMOGPHWVQNYPJ-ZNMIVQPWSA-N 1 1 435.403 0.700 20 5 ICBDMO COCC(COC)[NH+]1CCN(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001618509858 1073411412 /nfs/dbraw/zinc/41/14/12/1073411412.db2.gz BYXGYMADEUXODY-UHFFFAOYSA-N 1 1 435.525 0.522 20 5 ICBDMO 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440.522 0.378 20 5 ICBDMO C[C@H]1C[C@@H](CO)C[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001618669510 1073452045 /nfs/dbraw/zinc/45/20/45/1073452045.db2.gz IYZCBJZCOZNTDN-JKSUJKDBSA-N 1 1 440.522 0.378 20 5 ICBDMO COC(=O)[C@@H]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@]2(O)CC[N@@H+](C)C2)C1 ZINC001618864214 1073538669 /nfs/dbraw/zinc/53/86/69/1073538669.db2.gz BMDSVVOFNVYYRP-FOIQADDNSA-N 1 1 430.465 0.919 20 5 ICBDMO COC(=O)[C@H]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@]2(O)CC[N@@H+](C)C2)C1 ZINC001618864215 1073538559 /nfs/dbraw/zinc/53/85/59/1073538559.db2.gz BMDSVVOFNVYYRP-MGPUTAFESA-N 1 1 430.465 0.919 20 5 ICBDMO COC(=O)[C@@H]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@]2(O)CC[N@@H+](C)C2)C1 ZINC001618864216 1073538645 /nfs/dbraw/zinc/53/86/45/1073538645.db2.gz BMDSVVOFNVYYRP-QRWLVFNGSA-N 1 1 430.465 0.919 20 5 ICBDMO COC(=O)[C@H]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@]2(O)CC[N@@H+](C)C2)C1 ZINC001618864217 1073538736 /nfs/dbraw/zinc/53/87/36/1073538736.db2.gz 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