smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC[NH+]1CCOCC1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000033430698 526317608 /nfs/dbraw/zinc/31/76/08/526317608.db2.gz BJZAZIKQYNLGDZ-VKAVYKQESA-N 1 2 430.486 1.876 50 5 IDBALO O=C(CN1CC[NH+](C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1)NCc1ccccc1 ZINC000022092189 526772894 /nfs/dbraw/zinc/77/28/94/526772894.db2.gz ULOWIGPWVFFJER-HXUWFJFHSA-N 1 2 428.489 1.269 50 5 IDBALO Cc1ccc(Nc2nc(N)nc(C[NH2+][C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000023409280 557353077 /nfs/dbraw/zinc/35/30/77/557353077.db2.gz TWLLHJSIKBKEEP-AEFFLSMTSA-N 1 2 425.449 1.598 50 5 IDBALO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677238 568989689 /nfs/dbraw/zinc/98/96/89/568989689.db2.gz QCSKGLJYIDOOPA-FPOVZHCZSA-N 1 2 443.548 1.652 50 5 IDBALO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677238 568989690 /nfs/dbraw/zinc/98/96/90/568989690.db2.gz QCSKGLJYIDOOPA-FPOVZHCZSA-N 1 2 443.548 1.652 50 5 IDBALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nc2=O)CCC3)CC1 ZINC000010255128 569153967 /nfs/dbraw/zinc/15/39/67/569153967.db2.gz LTKFRMIDYYMAMY-UHFFFAOYSA-N 1 2 444.517 1.254 50 5 IDBALO C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000030544705 569443527 /nfs/dbraw/zinc/44/35/27/569443527.db2.gz XOVQNDIRUYBUAI-KRWDZBQOSA-N 1 2 441.488 1.683 50 5 IDBALO CC(C)[C@H](CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2)[NH+]1CCOCC1 ZINC000040040795 569483496 /nfs/dbraw/zinc/48/34/96/569483496.db2.gz QOMIVTNJEFNPNB-HNNXBMFYSA-N 1 2 429.495 1.391 50 5 IDBALO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894337 519740021 /nfs/dbraw/zinc/74/00/21/519740021.db2.gz QCSKGLJYIDOOPA-TZIWHRDSSA-N 1 2 443.548 1.652 50 5 IDBALO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894337 519740023 /nfs/dbraw/zinc/74/00/23/519740023.db2.gz QCSKGLJYIDOOPA-TZIWHRDSSA-N 1 2 443.548 1.652 50 5 IDBALO CNS(=O)(=O)c1ccc(N2CC[NH+](CC(=O)N3CCCC[C@@H]3C)CC2)c([N+](=O)[O-])c1 ZINC000012537241 522291258 /nfs/dbraw/zinc/29/12/58/522291258.db2.gz PFERHIUEJIYJOJ-HNNXBMFYSA-N 1 2 439.538 1.026 50 5 IDBALO C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000024796483 557143664 /nfs/dbraw/zinc/14/36/64/557143664.db2.gz PAKCLFDLFUAHRW-KRWDZBQOSA-N 1 2 441.488 1.683 50 5 IDBALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c([N+](=O)[O-])c1 ZINC000015056213 568634907 /nfs/dbraw/zinc/63/49/07/568634907.db2.gz MCHARNXYXCURPO-HDICACEKSA-N 1 2 431.537 1.964 50 5 IDBALO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c([N+](=O)[O-])cc1OC ZINC000012764959 522086958 /nfs/dbraw/zinc/08/69/58/522086958.db2.gz MJPLMQAAOJBKFI-UHFFFAOYSA-N 1 2 427.421 1.251 50 5 IDBALO COc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000020766418 524480474 /nfs/dbraw/zinc/48/04/74/524480474.db2.gz VDKVCWNUDYQLGH-UHFFFAOYSA-N 1 2 448.501 1.939 50 5 IDBALO C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000024796475 557143672 /nfs/dbraw/zinc/14/36/72/557143672.db2.gz PAKCLFDLFUAHRW-QGZVFWFLSA-N 1 2 441.488 1.683 50 5 IDBALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nc2=O)CCC3)CC1 ZINC000010255129 569153920 /nfs/dbraw/zinc/15/39/20/569153920.db2.gz ZQNNLJZAQBADGA-UHFFFAOYSA-N 1 2 444.517 1.254 50 5 IDBALO O=C(CC[NH+]1CCN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1)NC1CC1 ZINC000089769934 569162559 /nfs/dbraw/zinc/16/25/59/569162559.db2.gz HTWKHDXATUWKMJ-UHFFFAOYSA-N 1 2 432.449 1.382 50 5 IDBALO COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CC[NH+]([C@@H](C)C(=O)N2CCCCC2)CC1 ZINC000079065406 569324305 /nfs/dbraw/zinc/32/43/05/569324305.db2.gz JJVNPTWRCOHGPN-INIZCTEOSA-N 1 2 433.509 1.561 50 5 IDBALO COC(=O)C1=C(C)O[C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000095444045 569367027 /nfs/dbraw/zinc/36/70/27/569367027.db2.gz CKSXCEHRSJWMFB-OAHLLOKOSA-N 1 2 425.463 1.137 50 5 IDBALO COC(=O)C1=C(C)O[C@H](C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000095444046 569367037 /nfs/dbraw/zinc/36/70/37/569367037.db2.gz CKSXCEHRSJWMFB-HNNXBMFYSA-N 1 2 425.463 1.137 50 5 IDBALO Cc1cc(C)n(CCCNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])n1 ZINC000012696242 524526434 /nfs/dbraw/zinc/52/64/34/524526434.db2.gz RXPGEAPQQRXRCV-UHFFFAOYSA-N 1 2 436.538 1.846 50 5 IDBALO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCc1ccccc1C[NH+]1CCOCC1 ZINC000021935282 526709744 /nfs/dbraw/zinc/70/97/44/526709744.db2.gz QIXZZOUCGZTTTR-UHFFFAOYSA-N 1 2 440.456 1.469 50 5 IDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000096319687 557199385 /nfs/dbraw/zinc/19/93/85/557199385.db2.gz LFMPANLGNBHPNA-UHFFFAOYSA-N 1 2 440.503 1.332 50 5 IDBALO Cc1ccc(S(=O)(=O)N2CC[N@@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000107154389 557535021 /nfs/dbraw/zinc/53/50/21/557535021.db2.gz SURSEXAIYYQIFS-CQSZACIVSA-N 1 2 428.511 1.733 50 5 IDBALO Cc1ccc(S(=O)(=O)N2CC[N@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000107154389 557535025 /nfs/dbraw/zinc/53/50/25/557535025.db2.gz SURSEXAIYYQIFS-CQSZACIVSA-N 1 2 428.511 1.733 50 5 IDBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000078902785 569320107 /nfs/dbraw/zinc/32/01/07/569320107.db2.gz QMNRZTAIZJOQLE-UHFFFAOYSA-N 1 2 446.445 1.056 50 5 IDBALO O=C(CN1CC[NH+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1)NCc1ccccc1 ZINC000022092194 526772257 /nfs/dbraw/zinc/77/22/57/526772257.db2.gz ULOWIGPWVFFJER-FQEVSTJZSA-N 1 2 428.489 1.269 50 5 IDBALO Cc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1[N+](=O)[O-] ZINC000032717403 556509439 /nfs/dbraw/zinc/50/94/39/556509439.db2.gz CIQFMTKIFYIWOH-UHFFFAOYSA-N 1 2 433.490 1.180 50 5 IDBALO CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000032883798 556509593 /nfs/dbraw/zinc/50/95/93/556509593.db2.gz NHXZUVKKJFFQTL-UHFFFAOYSA-N 1 2 429.458 1.961 50 5 IDBALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c([N+](=O)[O-])c1 ZINC000015056207 568634835 /nfs/dbraw/zinc/63/48/35/568634835.db2.gz MCHARNXYXCURPO-QZTJIDSGSA-N 1 2 431.537 1.964 50 5 IDBALO O=[N+]([O-])c1ccc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(N4CCOCC4)c3C2)cc1 ZINC000034755415 568737961 /nfs/dbraw/zinc/73/79/61/568737961.db2.gz HZPGHOFVYMJJGV-UHFFFAOYSA-N 1 2 440.504 1.616 50 5 IDBALO O=[N+]([O-])c1ccc(C[N@H+]2CCc3nc(N4CCOCC4)nc(N4CCOCC4)c3C2)cc1 ZINC000034755415 568737962 /nfs/dbraw/zinc/73/79/62/568737962.db2.gz HZPGHOFVYMJJGV-UHFFFAOYSA-N 1 2 440.504 1.616 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(N)=O ZINC000015988956 568861957 /nfs/dbraw/zinc/86/19/57/568861957.db2.gz BFKGBFCJAUDESU-MANSERQUSA-N 1 2 434.408 1.604 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(N)=O ZINC000015988956 568861959 /nfs/dbraw/zinc/86/19/59/568861959.db2.gz BFKGBFCJAUDESU-MANSERQUSA-N 1 2 434.408 1.604 50 5 IDBALO O=C(CC[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000026228384 568875689 /nfs/dbraw/zinc/87/56/89/568875689.db2.gz LPEGITVAQNDKGE-HXUWFJFHSA-N 1 2 440.456 1.908 50 5 IDBALO NS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000026757934 568916567 /nfs/dbraw/zinc/91/65/67/568916567.db2.gz XCNAUZPJUVBRAP-UHFFFAOYSA-N 1 2 434.474 1.336 50 5 IDBALO O=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000019531939 569320784 /nfs/dbraw/zinc/32/07/84/569320784.db2.gz CGGOXBYNAGFRND-UHFFFAOYSA-N 1 2 443.529 1.763 50 5 IDBALO CC(C)[C@H](O)C1(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])CC1 ZINC000095463015 569370305 /nfs/dbraw/zinc/37/03/05/569370305.db2.gz VGILDLOATPKQNO-SFHVURJKSA-N 1 2 426.539 1.740 50 5 IDBALO CCOC(=O)C1CC[NH+]([C@H](CC(=O)OC)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000009562604 569547331 /nfs/dbraw/zinc/54/73/31/569547331.db2.gz GBLRQUQACJASKT-QGZVFWFLSA-N 1 2 437.449 1.749 50 5 IDBALO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024378840 526717542 /nfs/dbraw/zinc/71/75/42/526717542.db2.gz OWZNHZVNCBQPQE-UHFFFAOYSA-N 1 2 438.440 1.339 50 5 IDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@H]2C1)N1CCCC1 ZINC000035870172 526786319 /nfs/dbraw/zinc/78/63/19/526786319.db2.gz DFNAUOZYUMKPIZ-UYAOXDASSA-N 1 2 427.505 1.159 50 5 IDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@H]2C1)N1CCCC1 ZINC000035870172 526786322 /nfs/dbraw/zinc/78/63/22/526786322.db2.gz DFNAUOZYUMKPIZ-UYAOXDASSA-N 1 2 427.505 1.159 50 5 IDBALO O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000020757270 527369959 /nfs/dbraw/zinc/36/99/59/527369959.db2.gz SVUMWZBUVAJTML-UHFFFAOYSA-N 1 2 430.469 1.104 50 5 IDBALO O=C(NCCN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1 ZINC000004380075 556412801 /nfs/dbraw/zinc/41/28/01/556412801.db2.gz ICOSCGZMPCYXCB-UHFFFAOYSA-N 1 2 425.489 1.145 50 5 IDBALO O=C(NCC[NH+]1CCOCC1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000013810403 556743727 /nfs/dbraw/zinc/74/37/27/556743727.db2.gz BJZAZIKQYNLGDZ-SAPNQHFASA-N 1 2 430.486 1.876 50 5 IDBALO CCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000002426437 562927629 /nfs/dbraw/zinc/92/76/29/562927629.db2.gz VHJJCZMILNGKLL-UHFFFAOYSA-N 1 2 438.532 1.299 50 5 IDBALO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCc1[nH+]ccn1Cc1ccccc1 ZINC000026216896 568875726 /nfs/dbraw/zinc/87/57/26/568875726.db2.gz YDXHPJKLNQHGSR-UHFFFAOYSA-N 1 2 435.440 1.924 50 5 IDBALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286267 569466893 /nfs/dbraw/zinc/46/68/93/569466893.db2.gz AJYODRQWECQSCX-GOSISDBHSA-N 1 2 446.460 1.605 50 5 IDBALO CNS(=O)(=O)c1ccc(N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)c([N+](=O)[O-])c1 ZINC000012537242 522292145 /nfs/dbraw/zinc/29/21/45/522292145.db2.gz PFERHIUEJIYJOJ-OAHLLOKOSA-N 1 2 439.538 1.026 50 5 IDBALO CN1CC[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000012728202 523886232 /nfs/dbraw/zinc/88/62/32/523886232.db2.gz ZNMIGOPZZCSXBQ-UHFFFAOYSA-N 1 2 425.555 1.817 50 5 IDBALO COc1ccc(NS(=O)(=O)c2ccc(N3CC[NH+](CCO)CC3)c([N+](=O)[O-])c2)cc1 ZINC000012767329 524692076 /nfs/dbraw/zinc/69/20/76/524692076.db2.gz ANCYFUHSBWZJEI-UHFFFAOYSA-N 1 2 436.490 1.519 50 5 IDBALO C[NH+]1CCN(c2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])CC1 ZINC000008432963 536418251 /nfs/dbraw/zinc/41/82/51/536418251.db2.gz YNKLSVGHCVZHSA-UHFFFAOYSA-N 1 2 440.416 1.854 50 5 IDBALO CCOC(=O)N1CCC([NH+]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000036108847 563091066 /nfs/dbraw/zinc/09/10/66/563091066.db2.gz LWIDUKCDBCKEGS-UHFFFAOYSA-N 1 2 426.495 1.522 50 5 IDBALO COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CC[NH+]([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000079065413 569324297 /nfs/dbraw/zinc/32/42/97/569324297.db2.gz JJVNPTWRCOHGPN-MRXNPFEDSA-N 1 2 433.509 1.561 50 5 IDBALO CC(C)[C@@H](CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2)[NH+]1CCOCC1 ZINC000040040794 569483541 /nfs/dbraw/zinc/48/35/41/569483541.db2.gz QOMIVTNJEFNPNB-OAHLLOKOSA-N 1 2 429.495 1.391 50 5 IDBALO C[N@H+](CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C1CCS(=O)(=O)CC1 ZINC000072308852 556568822 /nfs/dbraw/zinc/56/88/22/556568822.db2.gz KAFVQWAKNSYJAS-UHFFFAOYSA-N 1 2 444.941 1.406 50 5 IDBALO C[N@@H+](CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C1CCS(=O)(=O)CC1 ZINC000072308852 556568823 /nfs/dbraw/zinc/56/88/23/556568823.db2.gz KAFVQWAKNSYJAS-UHFFFAOYSA-N 1 2 444.941 1.406 50 5 IDBALO Cc1ccc(Nc2nc(N)nc(C[NH2+][C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000023409277 557353118 /nfs/dbraw/zinc/35/31/18/557353118.db2.gz TWLLHJSIKBKEEP-WMZOPIPTSA-N 1 2 425.449 1.598 50 5 IDBALO N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000006551472 562947251 /nfs/dbraw/zinc/94/72/51/562947251.db2.gz HDGIJEHBWLESDJ-UHFFFAOYSA-N 1 2 436.516 1.133 50 5 IDBALO CCN(CC)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000026825774 568917403 /nfs/dbraw/zinc/91/74/03/568917403.db2.gz DUKUMVQCTDSLCI-UHFFFAOYSA-N 1 2 428.511 1.168 50 5 IDBALO CCN(CC)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000026825774 568917406 /nfs/dbraw/zinc/91/74/06/568917406.db2.gz DUKUMVQCTDSLCI-UHFFFAOYSA-N 1 2 428.511 1.168 50 5 IDBALO C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000030544702 569443533 /nfs/dbraw/zinc/44/35/33/569443533.db2.gz XOVQNDIRUYBUAI-QGZVFWFLSA-N 1 2 441.488 1.683 50 5 IDBALO CCOC(=O)C1CC[NH+]([C@@H](CC(=O)OC)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000009562603 569547343 /nfs/dbraw/zinc/54/73/43/569547343.db2.gz GBLRQUQACJASKT-KRWDZBQOSA-N 1 2 437.449 1.749 50 5 IDBALO O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012225047 526470300 /nfs/dbraw/zinc/47/03/00/526470300.db2.gz CZVRKUAHVYXSPY-UHFFFAOYSA-N 1 2 441.444 1.831 50 5 IDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@@H]2C1)N1CCCC1 ZINC000035870174 526785589 /nfs/dbraw/zinc/78/55/89/526785589.db2.gz DFNAUOZYUMKPIZ-QUCCMNQESA-N 1 2 427.505 1.159 50 5 IDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@@H]2C1)N1CCCC1 ZINC000035870174 526785595 /nfs/dbraw/zinc/78/55/95/526785595.db2.gz DFNAUOZYUMKPIZ-QUCCMNQESA-N 1 2 427.505 1.159 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(N)=O ZINC000013758124 556727727 /nfs/dbraw/zinc/72/77/27/556727727.db2.gz BFKGBFCJAUDESU-RDGPPVDQSA-N 1 2 434.408 1.604 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(N)=O ZINC000013758124 556727731 /nfs/dbraw/zinc/72/77/31/556727731.db2.gz BFKGBFCJAUDESU-RDGPPVDQSA-N 1 2 434.408 1.604 50 5 IDBALO Cc1cccn2c1nc1c(cc(C(=O)NCC(C)C)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000002430532 569303318 /nfs/dbraw/zinc/30/33/18/569303318.db2.gz AHLFGOGYDZSTBK-UHFFFAOYSA-N 1 2 438.532 1.155 50 5 IDBALO CC[C@H](C)[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])C(=O)N(C)C ZINC000225519046 569305547 /nfs/dbraw/zinc/30/55/47/569305547.db2.gz LSJYENMMLZXJOH-KSSFIOAISA-N 1 2 441.554 1.446 50 5 IDBALO CNS(=O)(=O)c1ccc(NC[C@H](c2cccs2)[NH+]2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000013040030 569307615 /nfs/dbraw/zinc/30/76/15/569307615.db2.gz JDFOYFXENJQSQH-QGZVFWFLSA-N 1 2 439.563 1.965 50 5 IDBALO O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000016211895 526718182 /nfs/dbraw/zinc/71/81/82/526718182.db2.gz VAETUAROMGGQQB-UHFFFAOYSA-N 1 2 426.404 1.674 50 5 IDBALO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024301305 556719055 /nfs/dbraw/zinc/71/90/55/556719055.db2.gz VHXTYWVQPZHMHX-UHFFFAOYSA-N 1 2 438.484 1.994 50 5 IDBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1 ZINC000036113018 568954894 /nfs/dbraw/zinc/95/48/94/568954894.db2.gz RZMGSZHPVPNEJS-SFHVURJKSA-N 1 2 435.440 1.194 50 5 IDBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1 ZINC000036113018 568954895 /nfs/dbraw/zinc/95/48/95/568954895.db2.gz RZMGSZHPVPNEJS-SFHVURJKSA-N 1 2 435.440 1.194 50 5 IDBALO O=C1C[N@H+](CCCNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CCN1 ZINC000089769951 569162443 /nfs/dbraw/zinc/16/24/43/569162443.db2.gz BRSXLMUEAQCNGY-UHFFFAOYSA-N 1 2 425.511 1.003 50 5 IDBALO O=C1C[N@@H+](CCCNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CCN1 ZINC000089769951 569162444 /nfs/dbraw/zinc/16/24/44/569162444.db2.gz BRSXLMUEAQCNGY-UHFFFAOYSA-N 1 2 425.511 1.003 50 5 IDBALO CC(C)[C@@H](O)C1(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])CC1 ZINC000095463016 569370290 /nfs/dbraw/zinc/37/02/90/569370290.db2.gz VGILDLOATPKQNO-GOSISDBHSA-N 1 2 426.539 1.740 50 5 IDBALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000095469778 569371713 /nfs/dbraw/zinc/37/17/13/569371713.db2.gz OXUGNVHGNRJVDA-UHFFFAOYSA-N 1 2 432.502 1.899 50 5 IDBALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000095469778 569371714 /nfs/dbraw/zinc/37/17/14/569371714.db2.gz OXUGNVHGNRJVDA-UHFFFAOYSA-N 1 2 432.502 1.899 50 5 IDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCc4ccc(O)cc4CC3)c([N+](=O)[O-])c2)CC1 ZINC000058298264 569452516 /nfs/dbraw/zinc/45/25/16/569452516.db2.gz OGMPFDIQSGALCF-UHFFFAOYSA-N 1 2 446.529 1.842 50 5 IDBALO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894339 519741251 /nfs/dbraw/zinc/74/12/51/519741251.db2.gz QCSKGLJYIDOOPA-PZJWPPBQSA-N 1 2 443.548 1.652 50 5 IDBALO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894339 519741252 /nfs/dbraw/zinc/74/12/52/519741252.db2.gz QCSKGLJYIDOOPA-PZJWPPBQSA-N 1 2 443.548 1.652 50 5 IDBALO O=C(NCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012520968 526320793 /nfs/dbraw/zinc/32/07/93/526320793.db2.gz DBWSVSOHLMZHFR-UHFFFAOYSA-N 1 2 434.474 1.458 50 5 IDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@H]2C1)N1CCCC1 ZINC000035870171 526785512 /nfs/dbraw/zinc/78/55/12/526785512.db2.gz DFNAUOZYUMKPIZ-AZUAARDMSA-N 1 2 427.505 1.159 50 5 IDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@H]2C1)N1CCCC1 ZINC000035870171 526785517 /nfs/dbraw/zinc/78/55/17/526785517.db2.gz DFNAUOZYUMKPIZ-AZUAARDMSA-N 1 2 427.505 1.159 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(N)=O)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248116437 556664922 /nfs/dbraw/zinc/66/49/22/556664922.db2.gz BFKGBFCJAUDESU-WJFTUGDTSA-N 1 2 434.408 1.604 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(N)=O)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248116437 556664926 /nfs/dbraw/zinc/66/49/26/556664926.db2.gz BFKGBFCJAUDESU-WJFTUGDTSA-N 1 2 434.408 1.604 50 5 IDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000089382736 568921496 /nfs/dbraw/zinc/92/14/96/568921496.db2.gz QDCTXJAJVBFOPS-UHFFFAOYSA-N 1 2 445.545 1.858 50 5 IDBALO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677237 568989654 /nfs/dbraw/zinc/98/96/54/568989654.db2.gz QCSKGLJYIDOOPA-CTNGQTDRSA-N 1 2 443.548 1.652 50 5 IDBALO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677237 568989655 /nfs/dbraw/zinc/98/96/55/568989655.db2.gz QCSKGLJYIDOOPA-CTNGQTDRSA-N 1 2 443.548 1.652 50 5 IDBALO CN(CC(=O)OC(C)(C)C)[C@H]1C[N@H+](Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415620 569266328 /nfs/dbraw/zinc/26/63/28/569266328.db2.gz DEWDIQRRBHDLQY-JKSUJKDBSA-N 1 2 433.465 1.463 50 5 IDBALO CN(CC(=O)OC(C)(C)C)[C@H]1C[N@@H+](Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415620 569266330 /nfs/dbraw/zinc/26/63/30/569266330.db2.gz DEWDIQRRBHDLQY-JKSUJKDBSA-N 1 2 433.465 1.463 50 5 IDBALO C[N@H+](CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415620 569266331 /nfs/dbraw/zinc/26/63/31/569266331.db2.gz DEWDIQRRBHDLQY-JKSUJKDBSA-N 1 2 433.465 1.463 50 5 IDBALO C[N@@H+](CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415620 569266332 /nfs/dbraw/zinc/26/63/32/569266332.db2.gz DEWDIQRRBHDLQY-JKSUJKDBSA-N 1 2 433.465 1.463 50 5 IDBALO Cn1c(N)c(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)c(=O)n(C)c1=O ZINC000009283561 569518889 /nfs/dbraw/zinc/51/88/89/569518889.db2.gz FSDMGQLEFAGWLY-UHFFFAOYSA-N 1 2 446.492 1.990 50 5 IDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)CC1)N1CCCCC1 ZINC000069946704 569524952 /nfs/dbraw/zinc/52/49/52/569524952.db2.gz GNWXSSFSZWLRTO-UHFFFAOYSA-N 1 2 429.521 1.965 50 5 IDBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1 ZINC000018155630 557244202 /nfs/dbraw/zinc/24/42/02/557244202.db2.gz RZMGSZHPVPNEJS-GOSISDBHSA-N 1 2 435.440 1.194 50 5 IDBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1 ZINC000018155630 557244206 /nfs/dbraw/zinc/24/42/06/557244206.db2.gz RZMGSZHPVPNEJS-GOSISDBHSA-N 1 2 435.440 1.194 50 5 IDBALO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000169965773 569128112 /nfs/dbraw/zinc/12/81/12/569128112.db2.gz LLNNPKVBEVYRRU-UHFFFAOYSA-N 1 2 440.456 1.788 50 5 IDBALO CC(C)NC(=O)C[N@@H+]1CCCN(c2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])CC1 ZINC000036744525 569137490 /nfs/dbraw/zinc/13/74/90/569137490.db2.gz PZHKDLBTLOTSCN-UHFFFAOYSA-N 1 2 441.554 1.318 50 5 IDBALO CC(C)NC(=O)C[N@H+]1CCCN(c2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])CC1 ZINC000036744525 569137491 /nfs/dbraw/zinc/13/74/91/569137491.db2.gz PZHKDLBTLOTSCN-UHFFFAOYSA-N 1 2 441.554 1.318 50 5 IDBALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4ccccc4[N+](=O)[O-])nc2=O)CCC3)CC1 ZINC000010255140 569153945 /nfs/dbraw/zinc/15/39/45/569153945.db2.gz ZIFKTJCGKUNGIK-UHFFFAOYSA-N 1 2 444.517 1.254 50 5 IDBALO O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)NCC[NH+]1CCOCC1 ZINC000020059041 569332917 /nfs/dbraw/zinc/33/29/17/569332917.db2.gz HEXLTUDFMAKMQV-UHFFFAOYSA-N 1 2 437.456 1.420 50 5 IDBALO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000095385691 569363313 /nfs/dbraw/zinc/36/33/13/569363313.db2.gz SAPZHIUSKXFJJB-UHFFFAOYSA-N 1 2 441.444 1.967 50 5 IDBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000008860848 132296463 /nfs/dbraw/zinc/29/64/63/132296463.db2.gz JXZWHAKFHXVKPG-UHFFFAOYSA-N 1 2 433.490 1.337 50 5 IDBALO O=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)NCCc1ccc2c(c1)OCCO2 ZINC000012539112 526784703 /nfs/dbraw/zinc/78/47/03/526784703.db2.gz UQIPMGOPOZSYGV-UHFFFAOYSA-N 1 2 426.473 1.847 50 5 IDBALO N=c1c(C(=O)NCC[NH+]2CCOCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1 ZINC000000727968 557157058 /nfs/dbraw/zinc/15/70/58/557157058.db2.gz YPWCXXFHARYVQC-UHFFFAOYSA-N 1 2 436.516 1.306 50 5 IDBALO COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-] ZINC000013152985 562985498 /nfs/dbraw/zinc/98/54/98/562985498.db2.gz YVLSLJWGNSWNBP-UHFFFAOYSA-N 1 2 434.474 1.792 50 5 IDBALO O=C(NCCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000015934600 563018494 /nfs/dbraw/zinc/01/84/94/563018494.db2.gz CKUPPDZXAXUDRW-UHFFFAOYSA-N 1 2 448.501 1.848 50 5 IDBALO Cc1ccc(S(=O)(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000079092439 569325231 /nfs/dbraw/zinc/32/52/31/569325231.db2.gz SURSEXAIYYQIFS-AWEZNQCLSA-N 1 2 428.511 1.733 50 5 IDBALO Cc1ccc(S(=O)(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000079092439 569325233 /nfs/dbraw/zinc/32/52/33/569325233.db2.gz SURSEXAIYYQIFS-AWEZNQCLSA-N 1 2 428.511 1.733 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(N)=O)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248116441 556664885 /nfs/dbraw/zinc/66/48/85/556664885.db2.gz BFKGBFCJAUDESU-ZSYWTGECSA-N 1 2 434.408 1.604 50 5 IDBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(N)=O)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248116441 556664888 /nfs/dbraw/zinc/66/48/88/556664888.db2.gz BFKGBFCJAUDESU-ZSYWTGECSA-N 1 2 434.408 1.604 50 5 IDBALO Cc1ccc(Nc2nc(N)nc(C[NH2+][C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000023409286 557353066 /nfs/dbraw/zinc/35/30/66/557353066.db2.gz TWLLHJSIKBKEEP-SJLPKXTDSA-N 1 2 425.449 1.598 50 5 IDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)CC1 ZINC000033497147 557402180 /nfs/dbraw/zinc/40/21/80/557402180.db2.gz NGZQXBATRYKTBQ-UHFFFAOYSA-N 1 2 434.474 1.872 50 5 IDBALO O=C(CC[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000026228382 568875716 /nfs/dbraw/zinc/87/57/16/568875716.db2.gz LPEGITVAQNDKGE-FQEVSTJZSA-N 1 2 440.456 1.908 50 5 IDBALO CN(CC(=O)OC(C)(C)C)[C@@H]1C[N@H+](Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415619 569266215 /nfs/dbraw/zinc/26/62/15/569266215.db2.gz DEWDIQRRBHDLQY-HZPDHXFCSA-N 1 2 433.465 1.463 50 5 IDBALO CN(CC(=O)OC(C)(C)C)[C@@H]1C[N@@H+](Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415619 569266217 /nfs/dbraw/zinc/26/62/17/569266217.db2.gz DEWDIQRRBHDLQY-HZPDHXFCSA-N 1 2 433.465 1.463 50 5 IDBALO C[N@H+](CC(=O)OC(C)(C)C)[C@@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415619 569266218 /nfs/dbraw/zinc/26/62/18/569266218.db2.gz DEWDIQRRBHDLQY-HZPDHXFCSA-N 1 2 433.465 1.463 50 5 IDBALO C[N@@H+](CC(=O)OC(C)(C)C)[C@@H]1CN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1O ZINC000253415619 569266220 /nfs/dbraw/zinc/26/62/20/569266220.db2.gz DEWDIQRRBHDLQY-HZPDHXFCSA-N 1 2 433.465 1.463 50 5 IDBALO CCOC(=O)N1CCC([NH+]2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000036056119 520925049 /nfs/dbraw/zinc/92/50/49/520925049.db2.gz JHVHMMIVHHDNJF-UHFFFAOYSA-N 1 2 426.495 1.522 50 5 IDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@@H]2C1)N1CCCC1 ZINC000035870173 526785250 /nfs/dbraw/zinc/78/52/50/526785250.db2.gz DFNAUOZYUMKPIZ-ICSRJNTNSA-N 1 2 427.505 1.159 50 5 IDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@@H]2C1)N1CCCC1 ZINC000035870173 526785254 /nfs/dbraw/zinc/78/52/54/526785254.db2.gz DFNAUOZYUMKPIZ-ICSRJNTNSA-N 1 2 427.505 1.159 50 5 IDBALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c([N+](=O)[O-])c1 ZINC000015056216 568634830 /nfs/dbraw/zinc/63/48/30/568634830.db2.gz MCHARNXYXCURPO-ROUUACIJSA-N 1 2 431.537 1.964 50 5 IDBALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286270 569466911 /nfs/dbraw/zinc/46/69/11/569466911.db2.gz AJYODRQWECQSCX-SFHVURJKSA-N 1 2 446.460 1.605 50 5 IDBALO C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024379264 557222203 /nfs/dbraw/zinc/22/22/03/557222203.db2.gz ZSAFNMJWKKRHNB-INIZCTEOSA-N 1 2 426.473 1.862 50 5 IDBALO Cc1ccc(Nc2nc(N)nc(C[NH2+][C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000023409283 557353205 /nfs/dbraw/zinc/35/32/05/557353205.db2.gz TWLLHJSIKBKEEP-FUHWJXTLSA-N 1 2 425.449 1.598 50 5 IDBALO CNS(=O)(=O)c1ccc(NC[C@@H](c2cccs2)[NH+]2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000013040031 569307640 /nfs/dbraw/zinc/30/76/40/569307640.db2.gz JDFOYFXENJQSQH-KRWDZBQOSA-N 1 2 439.563 1.965 50 5 IDBALO